WebMO Job Summary
254389: C2H6 staggered ethane, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry
C
2
H
6
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-79.8259294018 Hartree
Dipole Moment
0.0000 Debye
Server
batch (259736)
CPU time
3313.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
80.8582087
2.69713952244
b
19.5492354
0.65209230180
c
19.5491422
0.65208919298
Partial Charges
Atom
Symbol
Charge
1
H
0.147622
2
C
-0.442862
3
C
-0.442861
4
H
0.147614
5
H
0.147619
6
H
0.147620
7
H
0.147624
8
H
0.147624
Coordinate Scan
Coordinate
Energy
-179.999940
-79.830423
-176.400003
-79.830386
-172.800062
-79.830278
-169.200119
-79.830100
-165.600173
-79.829858
-162.000220
-79.829560
-158.400259
-79.829213
-154.800172
-79.828829
-151.200143
-79.828419
-147.600153
-79.827996
-144.000178
-79.827576
-140.400114
-79.827173
-136.800020
-79.826805
-133.199940
-79.826486
-129.600172
-79.826230
-125.999913
-79.826049
-122.399948
-79.825949
-118.799959
-79.825934
-115.199812
-79.826006
-111.599909
-79.826161
-107.999745
-79.826392
-104.399717
-79.826691
-100.799704
-79.827044
-97.199694
-79.827435
-93.599692
-79.827851
-89.999698
-79.828274
-86.399709
-79.828690
-82.799724
-79.829085
-79.199742
-79.829446
-75.599763
-79.829762
-71.999641
-79.830024
-68.399694
-79.830225
-64.799754
-79.830357
-61.199817
-79.830418
-57.599884
-79.830406
-53.999957
-79.830321
-50.400035
-79.830165
-46.800113
-79.829944
-43.200184
-79.829663
-39.600145
-79.829331
-36.000070
-79.828958
-32.400219
-79.828556
-28.799915
-79.828136
-25.200204
-79.827714
-21.600193
-79.827305
-18.000232
-79.826924
-14.400123
-79.826588
-10.800209
-79.826309
-7.200142
-79.826101
-3.600211
-79.825973
-0.000233
-79.825929
0.000000
-79.825929
3.600278
-79.825973
7.200078
-79.826101
10.800025
-79.826309
14.400245
-79.826588
17.999834
-79.826925
21.600205
-79.827305
25.200164
-79.827715
28.800331
-79.828136
32.400298
-79.828556
36.000275
-79.828958
39.600413
-79.829331
43.200347
-79.829663
46.800272
-79.829944
50.400193
-79.830166
54.000112
-79.830321
57.600031
-79.830406
61.199956
-79.830418
64.799891
-79.830358
68.399838
-79.830225
71.999796
-79.830025
75.599765
-79.829762
79.199746
-79.829446
82.799741
-79.829085
86.399853
-79.828690
89.999861
-79.828274
93.599776
-79.827851
97.199866
-79.827436
100.799926
-79.827044
104.399877
-79.826691
107.999970
-79.826393
111.600036
-79.826161
115.199957
-79.826006
118.800162
-79.825934
122.400194
-79.825949
126.000172
-79.826049
129.600162
-79.826230
133.200144
-79.826486
136.800318
-79.826805
140.400299
-79.827173
144.000311
-79.827575
147.600311
-79.827996
151.200301
-79.828419
154.800282
-79.828829
158.400255
-79.829213
162.000223
-79.829560
165.600319
-79.829858
169.200256
-79.830100
172.800190
-79.830278
176.400124
-79.830386
Animation speed
Loop
None
Loop
Cycle
Quote
THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS.