WebMO Job Summary

410913: C2H6 ethane scan 0 to 360, Coordinate Scan - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry C2H6
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -79.8541247131 Hartree
Dipole Moment 0.0000 Debye
Server class (412482)
CPU time 34833.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 81.3438659 2.71333930289
b 19.6229244 0.65455030226
c 19.6229065 0.65454970518

Partial Charges

Atom Symbol Charge
1 H 0.105900  
2 C -0.317701  
3 C -0.317707  
4 H 0.105901  
5 H 0.105901  
6 H 0.105901  
7 H 0.105902  
8 H 0.105902  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -79.854125  
0.499932 -79.854126  
0.999835 -79.854128  
1.499833 -79.854132  
1.999832 -79.854138  
2.499832 -79.854145  
2.999833 -79.854154  
3.499833 -79.854164  
3.999833 -79.854176  
4.499833 -79.85419  
4.999834 -79.854205  
5.499834 -79.854221  
5.999834 -79.854239  
6.499834 -79.854259  
6.999834 -79.85428  
7.499834 -79.854303  
7.999835 -79.854327  
8.499835 -79.854352  
8.999835 -79.854379  
9.499835 -79.854408  
9.999835 -79.854437  
10.499835 -79.854468  
10.999835 -79.8545  
11.499836 -79.854534  
11.999836 -79.854569  
12.499836 -79.854605  
12.999836 -79.854642  
13.499836 -79.85468  
13.999836 -79.854719  
14.499836 -79.85476  
14.999836 -79.854801  
15.499836 -79.854844  
15.999836 -79.854887  
16.499836 -79.854932  
16.999836 -79.854977  
17.499836 -79.855023  
17.999836 -79.855071  
18.499836 -79.855118  
18.999836 -79.855167  
19.499836 -79.855216  
19.999836 -79.855266  
20.499836 -79.855317  
20.999836 -79.855368  
21.499836 -79.85542  
21.999836 -79.855472  
22.499836 -79.855525  
22.999836 -79.855578  
23.499835 -79.855632  
23.999835 -79.855686  
24.499835 -79.855741  
24.999835 -79.855795  
25.499835 -79.85585  
25.999835 -79.855905  
26.499835 -79.85596  
26.999835 -79.856016  
27.499834 -79.856071  
27.999834 -79.856127  
28.499834 -79.856182  
28.999834 -79.856238  
29.499834 -79.856293  
29.999833 -79.856349  
30.499833 -79.856404  
30.999833 -79.856459  
31.499833 -79.856514  
31.999833 -79.856569  
32.499832 -79.856623  
32.999832 -79.856677  
33.499832 -79.856731  
33.999832 -79.856784  
34.499832 -79.856837  
34.999831 -79.856889  
35.499831 -79.856941  
35.999831 -79.856993  
36.499831 -79.857044  
36.999830 -79.857094  
37.499830 -79.857144  
37.999830 -79.857193  
38.499830 -79.857241  
38.999829 -79.857289  
39.499829 -79.857336  
39.999829 -79.857382  
40.499828 -79.857427  
40.999828 -79.857472  
41.499828 -79.857516  
41.999828 -79.857559  
42.499827 -79.857601  
42.999827 -79.857642  
43.499827 -79.857682  
43.999827 -79.857722  
44.499826 -79.85776  
44.999826 -79.857797  
45.499826 -79.857834  
45.999826 -79.857869  
46.499825 -79.857903  
46.999825 -79.857936  
47.499825 -79.857968  
47.999825 -79.857999  
48.499824 -79.858029  
48.999824 -79.858058  
49.499824 -79.858085  
49.999824 -79.858112  
50.499823 -79.858137  
50.999823 -79.858161  
51.499823 -79.858183  
51.999823 -79.858205  
52.499823 -79.858225  
52.999822 -79.858244  
53.499822 -79.858262  
53.999822 -79.858278  
54.499822 -79.858293  
54.999822 -79.858307  
55.499821 -79.85832  
55.999821 -79.858331  
56.499821 -79.858341  
56.999821 -79.85835  
57.499821 -79.858357  
57.999820 -79.858363  
58.499820 -79.858368  
58.999820 -79.858371  
59.499820 -79.858373  
59.999820 -79.858374  
60.499820 -79.858373  
60.999820 -79.858371  
61.499820 -79.858368  
61.999819 -79.858363  
62.499819 -79.858357  
62.999819 -79.85835  
63.499819 -79.858341  
63.999819 -79.858331  
64.499819 -79.85832  
64.999819 -79.858307  
65.499819 -79.858293  
65.999819 -79.858278  
66.499819 -79.858262  
66.999819 -79.858244  
67.499819 -79.858225  
67.999818 -79.858205  
68.499818 -79.858183  
68.999818 -79.858161  
69.499818 -79.858137  
69.999818 -79.858111  
70.499818 -79.858085  
70.999818 -79.858058  
71.499818 -79.858029  
71.999818 -79.857999  
72.499818 -79.857968  
72.999818 -79.857936  
73.499818 -79.857903  
73.999818 -79.857869  
74.499818 -79.857833  
74.999819 -79.857797  
75.499819 -79.85776  
75.999819 -79.857721  
76.499819 -79.857682  
76.999819 -79.857642  
77.499819 -79.8576  
77.999819 -79.857558  
78.499819 -79.857515  
78.999819 -79.857471  
79.499819 -79.857426  
79.999819 -79.857381  
80.499819 -79.857335  
80.999819 -79.857287  
81.499819 -79.85724  
81.999820 -79.857191  
82.499820 -79.857142  
82.999820 -79.857092  
83.499820 -79.857042  
83.999820 -79.856991  
84.499820 -79.856939  
84.999820 -79.856887  
85.499820 -79.856835  
85.999821 -79.856782  
86.499821 -79.856728  
86.999821 -79.856675  
87.499821 -79.85662  
87.999821 -79.856566  
88.499821 -79.856511  
88.999821 -79.856456  
89.499822 -79.856401  
89.999822 -79.856346  
90.499822 -79.85629  
90.999822 -79.856235  
91.499822 -79.856179  
91.999822 -79.856124  
92.499823 -79.856068  
92.999823 -79.856012  
93.499823 -79.855957  
93.999823 -79.855902  
94.499823 -79.855846  
94.999823 -79.855792  
95.499824 -79.855737  
95.999824 -79.855683  
96.499824 -79.855628  
96.999824 -79.855575  
97.499824 -79.855522  
97.999824 -79.855469  
98.499825 -79.855416  
98.999825 -79.855365  
99.499825 -79.855313  
99.999825 -79.855263  
100.499825 -79.855213  
100.999825 -79.855164  
101.499826 -79.855115  
101.999826 -79.855067  
102.499826 -79.85502  
102.999826 -79.854974  
103.499826 -79.854929  
103.999827 -79.854884  
104.499827 -79.854841  
104.999827 -79.854799  
105.499827 -79.854757  
105.999827 -79.854717  
106.499827 -79.854677  
106.999827 -79.854639  
107.499828 -79.854602  
107.999828 -79.854566  
108.499828 -79.854532  
108.999828 -79.854499  
109.499828 -79.854466  
109.999828 -79.854436  
110.499829 -79.854406  
110.999829 -79.854378  
111.499829 -79.854351  
111.999829 -79.854326  
112.499829 -79.854302  
112.999829 -79.854279  
113.499830 -79.854258  
113.999830 -79.854239  
114.499830 -79.854221  
114.999830 -79.854204  
115.499830 -79.854189  
115.999830 -79.854176  
116.499830 -79.854164  
116.999831 -79.854153  
117.499831 -79.854145  
117.999831 -79.854138  
118.499831 -79.854132  
118.999831 -79.854128  
119.499831 -79.854126  
119.999832 -79.854125  
120.499832 -79.854126  
120.999832 -79.854128  
121.499832 -79.854132  
121.999832 -79.854138  
122.499832 -79.854145  
122.999832 -79.854153  
123.499833 -79.854164  
123.999833 -79.854176  
124.499833 -79.854189  
124.999833 -79.854204  
125.499833 -79.854221  
125.999833 -79.854239  
126.499833 -79.854258  
126.999834 -79.85428  
127.499834 -79.854302  
127.999834 -79.854326  
128.499834 -79.854351  
128.999834 -79.854378  
129.499834 -79.854406  
129.999834 -79.854436  
130.499834 -79.854467  
130.999835 -79.854499  
131.499835 -79.854532  
131.999835 -79.854567  
132.499835 -79.854603  
132.999835 -79.85464  
133.499835 -79.854678  
133.999835 -79.854718  
134.499835 -79.854758  
134.999835 -79.8548  
135.499835 -79.854842  
135.999835 -79.854886  
136.499835 -79.85493  
136.999835 -79.854975  
137.499835 -79.855022  
137.999835 -79.855069  
138.499835 -79.855117  
138.999835 -79.855165  
139.499835 -79.855215  
139.999835 -79.855265  
140.499835 -79.855316  
140.999835 -79.855367  
141.499835 -79.855419  
141.999835 -79.855471  
142.499835 -79.855524  
142.999835 -79.855577  
143.499835 -79.855631  
143.999835 -79.855685  
144.499835 -79.85574  
144.999835 -79.855795  
145.499835 -79.85585  
145.999835 -79.855905  
146.499835 -79.85596  
146.999835 -79.856016  
147.499834 -79.856071  
147.999834 -79.856127  
148.499834 -79.856183  
148.999834 -79.856238  
149.499834 -79.856294  
149.999834 -79.856349  
150.499834 -79.856405  
150.999833 -79.85646  
151.499833 -79.856515  
151.999833 -79.85657  
152.499833 -79.856624  
152.999833 -79.856678  
153.499833 -79.856732  
153.999832 -79.856785  
154.499832 -79.856838  
154.999832 -79.856891  
155.499832 -79.856943  
155.999832 -79.856994  
156.499831 -79.857045  
156.999831 -79.857096  
157.499831 -79.857145  
157.999831 -79.857194  
158.499830 -79.857243  
158.999830 -79.857291  
159.499830 -79.857338  
159.999830 -79.857384  
160.499830 -79.857429  
160.999829 -79.857474  
161.499829 -79.857518  
161.999829 -79.857561  
162.499829 -79.857603  
162.999828 -79.857644  
163.499828 -79.857684  
163.999828 -79.857723  
164.499828 -79.857762  
164.999827 -79.857799  
165.499827 -79.857835  
165.999827 -79.85787  
166.499827 -79.857905  
166.999827 -79.857938  
167.499826 -79.85797  
167.999826 -79.858001  
168.499826 -79.85803  
168.999826 -79.858059  
169.499825 -79.858086  
169.999825 -79.858113  
170.499825 -79.858138  
170.999825 -79.858161  
171.499825 -79.858184  
171.999824 -79.858205  
172.499824 -79.858226  
172.999824 -79.858245  
173.499824 -79.858262  
173.999824 -79.858279  
174.499823 -79.858294  
174.999823 -79.858307  
175.499823 -79.85832  
175.999823 -79.858331  
176.499823 -79.858341  
176.999822 -79.85835  
177.499822 -79.858357  
177.999822 -79.858363  
178.499822 -79.858368  
178.999822 -79.858371  
179.499822 -79.858373  
179.999822 -79.858374  
-179.500179 -79.858373  
-179.000179 -79.858371  
-178.500179 -79.858368  
-178.000179 -79.858363  
-177.500179 -79.858357  
-177.000179 -79.85835  
-176.500179 -79.858341  
-176.000180 -79.858331  
-175.500180 -79.85832  
-175.000180 -79.858307  
-174.500180 -79.858294  
-174.000180 -79.858279  
-173.500180 -79.858262  
-173.000180 -79.858245  
-172.500180 -79.858226  
-172.000180 -79.858205  
-171.500180 -79.858184  
-171.000181 -79.858161  
-170.500181 -79.858138  
-170.000181 -79.858113  
-169.500181 -79.858086  
-169.000181 -79.858059  
-168.500181 -79.85803  
-168.000181 -79.858001  
-167.500181 -79.85797  
-167.000181 -79.857938  
-166.500181 -79.857905  
-166.000181 -79.857871  
-165.500181 -79.857835  
-165.000181 -79.857799  
-164.500181 -79.857762  
-164.000181 -79.857723  
-163.500181 -79.857684  
-163.000181 -79.857644  
-162.500181 -79.857603  
-162.000181 -79.857561  
-161.500181 -79.857518  
-161.000181 -79.857474  
-160.500181 -79.857429  
-160.000181 -79.857384  
-159.500181 -79.857338  
-159.000181 -79.857291  
-158.500181 -79.857243  
-158.000181 -79.857195  
-157.500181 -79.857145  
-157.000181 -79.857096  
-156.500181 -79.857045  
-156.000181 -79.856994  
-155.500181 -79.856943  
-155.000181 -79.856891  
-154.500180 -79.856838  
-154.000180 -79.856785  
-153.500180 -79.856732  
-153.000180 -79.856678  
-152.500180 -79.856624  
-152.000180 -79.85657  
-151.500180 -79.856515  
-151.000180 -79.85646  
-150.500180 -79.856405  
-150.000180 -79.856349  
-149.500179 -79.856294  
-149.000179 -79.856238  
-148.500179 -79.856183  
-148.000179 -79.856127  
-147.500179 -79.856071  
-147.000179 -79.856016  
-146.500179 -79.85596  
-146.000178 -79.855905  
-145.500178 -79.85585  
-145.000178 -79.855795  
-144.500178 -79.85574  
-144.000178 -79.855685  
-143.500178 -79.855631  
-143.000177 -79.855577  
-142.500177 -79.855524  
-142.000177 -79.855471  
-141.500177 -79.855419  
-141.000177 -79.855367  
-140.500176 -79.855316  
-140.000176 -79.855265  
-139.500176 -79.855215  
-139.000176 -79.855165  
-138.500176 -79.855117  
-138.000175 -79.855069  
-137.500175 -79.855022  
-137.000175 -79.854975  
-136.500175 -79.85493  
-136.000175 -79.854886  
-135.500174 -79.854842  
-135.000174 -79.8548  
-134.500174 -79.854758  
-134.000174 -79.854718  
-133.500173 -79.854678  
-133.000173 -79.85464  
-132.500173 -79.854603  
-132.000173 -79.854567  
-131.500172 -79.854532  
-131.000172 -79.854499  
-130.500172 -79.854467  
-130.000172 -79.854436  
-129.500172 -79.854406  
-129.000171 -79.854378  
-128.500171 -79.854351  
-128.000171 -79.854326  
-127.500171 -79.854302  
-127.000170 -79.85428  
-126.500170 -79.854258  
-126.000170 -79.854239  
-125.500170 -79.854221  
-125.000170 -79.854204  
-124.500169 -79.854189  
-124.000169 -79.854176  
-123.500169 -79.854164  
-123.000169 -79.854153  
-122.500169 -79.854145  
-122.000168 -79.854138  
-121.500168 -79.854132  
-121.000168 -79.854128  
-120.500168 -79.854126  
-120.000168 -79.854125  
-119.500168 -79.854126  
-119.000168 -79.854128  
-118.500167 -79.854132  
-118.000167 -79.854138  
-117.500167 -79.854145  
-117.000167 -79.854153  
-116.500167 -79.854164  
-116.000167 -79.854176  
-115.500167 -79.854189  
-115.000167 -79.854204  
-114.500166 -79.854221  
-114.000166 -79.854239  
-113.500166 -79.854258  
-113.000166 -79.854279  
-112.500166 -79.854302  
-112.000166 -79.854326  
-111.500166 -79.854351  
-111.000166 -79.854378  
-110.500166 -79.854406  
-110.000166 -79.854436  
-109.500166 -79.854466  
-109.000166 -79.854498  
-108.500166 -79.854532  
-108.000166 -79.854566  
-107.500165 -79.854602  
-107.000165 -79.854639  
-106.500165 -79.854677  
-106.000165 -79.854717  
-105.500165 -79.854757  
-105.000165 -79.854799  
-104.500165 -79.854841  
-104.000165 -79.854884  
-103.500165 -79.854929  
-103.000165 -79.854974  
-102.500165 -79.85502  
-102.000165 -79.855067  
-101.500165 -79.855115  
-101.000165 -79.855163  
-100.500165 -79.855213  
-100.000165 -79.855263  
-99.500165 -79.855313  
-99.000165 -79.855365  
-98.500165 -79.855416  
-98.000166 -79.855469  
-97.500166 -79.855521  
-97.000166 -79.855575  
-96.500166 -79.855628  
-96.000166 -79.855682  
-95.500166 -79.855737  
-95.000166 -79.855792  
-94.500166 -79.855846  
-94.000166 -79.855902  
-93.500166 -79.855957  
-93.000166 -79.856012  
-92.500166 -79.856068  
-92.000166 -79.856124  
-91.500166 -79.856179  
-91.000166 -79.856235  
-90.500166 -79.85629  
-90.000167 -79.856346  
-89.500167 -79.856401  
-89.000167 -79.856456  
-88.500167 -79.856511  
-88.000167 -79.856566  
-87.500167 -79.85662  
-87.000167 -79.856674  
-86.500167 -79.856728  
-86.000167 -79.856782  
-85.500168 -79.856835  
-85.000168 -79.856887  
-84.500168 -79.856939  
-84.000168 -79.856991  
-83.500168 -79.857042  
-83.000168 -79.857092  
-82.500168 -79.857142  
-82.000169 -79.857191  
-81.500169 -79.85724  
-81.000169 -79.857287  
-80.500169 -79.857335  
-80.000169 -79.857381  
-79.500169 -79.857426  
-79.000170 -79.857471  
-78.500170 -79.857515  
-78.000170 -79.857558  
-77.500170 -79.8576  
-77.000170 -79.857641  
-76.500170 -79.857682  
-76.000171 -79.857721  
-75.500171 -79.85776  
-75.000171 -79.857797  
-74.500171 -79.857833  
-74.000171 -79.857869  
-73.500172 -79.857903  
-73.000172 -79.857936  
-72.500172 -79.857968  
-72.000172 -79.857999  
-71.500172 -79.858029  
-71.000172 -79.858058  
-70.500173 -79.858085  
-70.000173 -79.858111  
-69.500173 -79.858137  
-69.000173 -79.858161  
-68.500173 -79.858183  
-68.000174 -79.858205  
-67.500174 -79.858225  
-67.000174 -79.858244  
-66.500174 -79.858262  
-66.000174 -79.858278  
-65.500175 -79.858293  
-65.000175 -79.858307  
-64.500175 -79.85832  
-64.000175 -79.858331  
-63.500175 -79.858341  
-63.000176 -79.85835  
-62.500176 -79.858357  
-62.000176 -79.858363  
-61.500176 -79.858368  
-61.000176 -79.858371  
-60.500177 -79.858373  
-60.000177 -79.858374  
-59.500177 -79.858373  
-59.000177 -79.858371  
-58.500177 -79.858368  
-58.000178 -79.858363  
-57.500178 -79.858357  
-57.000178 -79.85835  
-56.500178 -79.858341  
-56.000178 -79.858331  
-55.500178 -79.85832  
-55.000179 -79.858307  
-54.500179 -79.858293  
-54.000179 -79.858278  
-53.500179 -79.858262  
-53.000179 -79.858244  
-52.500179 -79.858225  
-52.000179 -79.858205  
-51.500180 -79.858183  
-51.000180 -79.858161  
-50.500180 -79.858137  
-50.000180 -79.858112  
-49.500180 -79.858085  
-49.000180 -79.858058  
-48.500180 -79.858029  
-48.000180 -79.857999  
-47.500181 -79.857968  
-47.000181 -79.857936  
-46.500181 -79.857903  
-46.000181 -79.857869  
-45.500181 -79.857834  
-45.000181 -79.857797  
-44.500181 -79.85776  
-44.000181 -79.857722  
-43.500181 -79.857683  
-43.000181 -79.857642  
-42.500181 -79.857601  
-42.000181 -79.857559  
-41.500181 -79.857516  
-41.000182 -79.857472  
-40.500182 -79.857428  
-40.000182 -79.857382  
-39.500182 -79.857336  
-39.000182 -79.857289  
-38.500182 -79.857241  
-38.000182 -79.857193  
-37.500182 -79.857144  
-37.000182 -79.857094  
-36.500182 -79.857044  
-36.000182 -79.856993  
-35.500182 -79.856941  
-35.000182 -79.856889  
-34.500182 -79.856837  
-34.000182 -79.856784  
-33.500181 -79.856731  
-33.000181 -79.856677  
-32.500181 -79.856623  
-32.000181 -79.856569  
-31.500181 -79.856514  
-31.000181 -79.856459  
-30.500181 -79.856404  
-30.000181 -79.856349  
-29.500181 -79.856293  
-29.000181 -79.856238  
-28.500181 -79.856182  
-28.000181 -79.856127  
-27.500181 -79.856071  
-27.000180 -79.856016  
-26.500180 -79.85596  
-26.000180 -79.855905  
-25.500180 -79.85585  
-25.000180 -79.855795  
-24.500180 -79.855741  
-24.000180 -79.855686  
-23.500179 -79.855632  
-23.000179 -79.855579  
-22.500179 -79.855525  
-22.000179 -79.855472  
-21.500179 -79.85542  
-21.000179 -79.855368  
-20.500178 -79.855317  
-20.000178 -79.855266  
-19.500178 -79.855216  
-19.000178 -79.855167  
-18.500178 -79.855118  
-18.000177 -79.855071  
-17.500177 -79.855024  
-17.000177 -79.854977  
-16.500177 -79.854932  
-16.000177 -79.854887  
-15.500176 -79.854844  
-15.000176 -79.854801  
-14.500176 -79.85476  
-14.000176 -79.854719  
-13.500175 -79.85468  
-13.000175 -79.854642  
-12.500175 -79.854605  
-12.000175 -79.854569  
-11.500174 -79.854534  
-11.000174 -79.8545  
-10.500174 -79.854468  
-10.000174 -79.854437  
-9.500173 -79.854408  
-9.000173 -79.854379  
-8.500173 -79.854352  
-8.000173 -79.854327  
-7.500172 -79.854303  
-7.000172 -79.85428  
-6.500172 -79.854259  
-6.000172 -79.854239  
-5.500171 -79.854221  
-5.000171 -79.854205  
-4.500171 -79.85419  
-4.000171 -79.854176  
-3.500170 -79.854164  
-3.000170 -79.854154  
-2.500170 -79.854145  
-2.000170 -79.854138  
-1.500169 -79.854132  
-1.000169 -79.854128  
-0.500169 -79.854126  
-0.000169 -79.854125  
Animation speed  
Loop  

Quote

WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV