WebMO Job Summary

524: C3H6, Opt + Ultrafine Anharmonic Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine
Method B3LYP
Stoichiometry C3H6
Symmetry D3H
Basis 6-311+G(2d,p)
RB3LYP Energy -117.933296108 Hartree
ZPE 0.080953 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -117.849036 Hartree
Enthalpy -117.848092 Hartree
Free Energy -117.875008 Hartree
Cv 11.088 cal/mol-K
Entropy 56.650 cal/mol-K
Dipole Moment 0.0086 Debye
Server batch (128220)
CPU time 14495.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -117.933178083  
1 -117.933354229  
2 -117.933363911  
3 -117.933365648  
4 -117.933365654  
5 -117.933365654  
6 -117.933365654  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.18599 0.67333214900
b 20.18599 0.67333214900
c 12.61024 0.42063232958

Partial Charges

Atom Symbol Charge
1 C -0.164556  
2 C -0.164571  
3 C -0.164571  
4 H 0.081924  
5 H 0.082644  
6 H 0.081924  
7 H 0.082644  
8 H 0.082641  
9 H 0.081921  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 E" 744.4015 0.0000
2 E" 744.4016 0.0000
3 A2" 862.9451 0.5989
4 E' 872.0604 19.4990
5 E' 872.0605 19.4977
6 E' 1052.1445 10.0563
7 E' 1052.1447 10.0568
8 A2' 1090.1480 0.0000
9 A1" 1150.9831 0.0000
10 A1' 1205.6044 0.0000
11 E" 1213.5763 0.0000
12 E" 1213.5763 0.0000
13 E' 1475.9306 0.8410
14 E' 1475.9307 0.8411
15 A1' 1519.8777 0.0000
16 E' 3123.4772 25.8234
17 E' 3123.4775 25.8233
18 A1' 3129.8394 0.0000
19 E" 3196.6069 0.0000
20 E" 3196.6071 0.0000
21 A2" 3218.4814 31.3172
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Anharmonic Vibrational Modes

Mode Frequency (cm-1) IR Intensity Raman Intensity
1 3020.580 1432.07124530
2 1642.956 6.96531326
3 1269.588 0.02253933
4 1395.894 0.00000000
5 1304.620 0.39385969
6 3085.880 32.91978857
7 1081.799 0.72777110
8 3006.500 25.44292576
9 3006.500 25.44292576
10 1641.192 0.02303397
11 1641.192 0.02303397
12 1288.944 43.29103584
13 1288.944 43.29103584
14 1015.108 4.82421150
15 1015.108 4.82421150
16 3068.636 0.00003681
17 3068.636 0.00003681
18 1343.558 0.00000000
19 1343.558 0.00000000
20 1156.459 0.00000007
21 1156.459 0.00000007
22 6030.165 0.00000000
23 3295.313 0.00000000
24 2535.024 0.00000000
25 2809.068 0.00000018
26 2623.349 0.00000017
27 6149.635 0.00000000
28 2181.489 0.00000000
29 5952.357 0.07521060
30 6046.151 0.07639573
31 5952.357 0.07521060
32 3285.183 0.26868985
33 3289.939 0.26907888
34 3285.183 0.26868985
35 2590.644 0.01985297
36 2608.593 0.01999051
37 2590.644 0.01985297
38 2018.588 0.14907969
39 2048.604 0.15129647
40 2018.588 0.14907969
41 6115.175 0.23306808
42 6093.154 0.23222877
43 6115.175 0.23306808
44 2693.874 0.04197852
45 2696.810 0.04202428
46 2693.874 0.04197852
47 2366.181 0.09490226
48 2381.286 0.09550808
49 2366.181 0.09490226
50 4649.717 0.00000000
51 4335.444 0.00000000
52 2725.482 0.00000000
53 4280.823 0.00000000
54 2670.861 0.00000000
55 2356.588 0.00000000
56 4219.987 0.00000000
57 2610.026 0.00000001
58 2295.752 0.00000000
59 2241.131 0.26292530
60 6348.321 0.15545474
61 4738.359 0.79830242
62 4424.086 0.00543192
63 4369.465 0.00000000
64 4308.629 0.00000000
65 3992.785 0.16544537
66 2382.823 0.38499148
67 2068.550 0.09884190
68 2013.928 0.00000007
69 1953.093 0.00000000
70 4081.427 0.00000000
71 6253.317 0.16605162
72 6253.317 0.16605162
73 4643.355 0.09573316
74 4643.355 0.09573316
75 4329.082 0.10377300
76 4329.082 0.10377300
77 4274.461 0.00000000
78 4274.461 0.00000000
79 4213.625 0.03162812
80 4213.625 0.03162812
81 6341.959 0.00000001
82 6341.959 0.00000001
83 3986.423 0.00000002
84 3986.423 0.00000002
85 4605.770 0.02517239
86 4605.770 0.02517239
87 2995.808 0.03629195
88 2995.808 0.03629195
89 2681.535 0.09232409
90 2681.535 0.09232409
91 2626.914 0.00000000
92 2626.914 0.00000000
93 2566.079 0.10918062
94 2566.079 0.10918062
95 4694.412 0.00000001
96 4694.412 0.00000001
97 2338.876 0.00000005
98 2338.876 0.00000005
99 4599.408 0.05547403
100 4599.408 0.05568365
101 4599.408 0.05581186
102 4599.408 0.05547403
103 4181.984 0.01186293
104 4181.984 0.01186293
105 2572.022 0.18377578
106 2572.022 0.18377578
107 2257.749 0.07282996
108 2257.749 0.07282996
109 2203.128 0.00000000
110 2203.128 0.00000000
111 2142.293 3.51425957
112 2142.293 3.51425957
113 4270.626 0.00000000
114 4270.626 0.00000000
115 1915.090 0.00000000
116 1915.090 0.00000000
117 4175.622 0.02352199
118 4175.622 0.02365671
119 4175.622 0.02358112
120 4175.622 0.02352199
121 2528.075 0.04889258
122 2528.075 0.04911391
123 2528.075 0.04861434
124 2528.075 0.04889258
125 4001.900 0.14663048
126 4001.900 0.14663048
127 2391.938 0.00449678
128 2391.938 0.00449678
129 2077.665 0.01051588
130 2077.665 0.01051588
131 2023.044 0.00000000
132 2023.044 0.00000000
133 1962.208 0.22592016
134 1962.208 0.22592016
135 4090.542 0.00000000
136 4090.542 0.00000000
137 1735.006 0.00000000
138 1735.006 0.00000000
139 3995.538 0.11983961
140 3995.538 0.12006676
141 3995.538 0.11961305
142 3995.538 0.11983961
143 2347.991 0.03685802
144 2347.991 0.03708266
145 2347.991 0.03663770
146 2347.991 0.03685802
147 1924.205 0.95234071
148 1924.205 0.94805937
149 1924.205 0.95495719
150 1924.205 0.95234071
151 6326.446 0.00000000
152 6326.446 0.00000000
153 4716.485 0.00000000
154 4716.485 0.00000000
155 4402.211 0.00000000
156 4402.211 0.00000000
157 4347.590 0.00677279
158 4347.590 0.00677279
159 4286.755 0.00000000
160 4286.755 0.00000000
161 6415.088 1.48942034
162 6415.088 1.48942034
163 4059.552 0.06397443
164 4059.552 0.06397443
165 6320.084 0.00000000
166 6320.084 0.00000000
167 6320.084 0.00000000
168 6320.084 0.00000000
169 4672.538 0.00000000
170 4672.538 0.00000000
171 4672.538 0.00000000
172 4672.538 0.00000000
173 4248.752 0.00000000
174 4248.752 0.00000000
175 4248.752 0.00000000
176 4248.752 0.00000000
177 4068.667 0.00000000
178 4068.667 0.00000000
179 4068.667 0.00000000
180 4068.667 0.00000000
181 4343.416 0.00000000
182 4343.416 0.00000000
183 2733.454 0.00000000
184 2733.454 0.00000000
185 2419.181 0.00000000
186 2419.181 0.00000000
187 2364.559 0.01236962
188 2364.559 0.01236962
189 2303.724 0.00000000
190 2303.724 0.00000000
191 4432.058 0.33862644
192 4432.058 0.33862644
193 2076.521 0.00827839
194 2076.521 0.00827839
195 4337.054 0.00000000
196 4337.054 0.00000000
197 4337.054 0.00000000
198 4337.054 0.00000000
199 2689.507 0.00000000
200 2689.507 0.00000000
201 2689.507 0.00000000
202 2689.507 0.00000000
203 2265.721 0.00000000
204 2265.721 0.00000000
205 2265.721 0.00000000
206 2265.721 0.00000000
207 2085.637 0.00000000
208 2085.637 0.00000000
209 2085.637 0.00000000
210 2085.637 0.00000000
211 4410.183 0.14265517
212 4410.183 0.14278830
213 4410.183 0.14249076
214 4410.183 0.14265517
215 3874.241 0.00000000
216 3874.241 0.00000000
217 2264.279 0.00000000
218 2264.279 0.00000000
219 1950.006 0.00000000
220 1950.006 0.00000000
221 1895.385 0.21096724
222 1895.385 0.21096724
223 1834.550 0.00000000
224 1834.550 0.00000000
225 3962.883 0.04446580
226 3962.883 0.04446580
227 1607.347 0.22093667
228 1607.347 0.22093667
229 3867.879 0.00000000
230 3867.879 0.00000000
231 3867.879 0.00000000
232 3867.879 0.00000000
233 2220.332 0.00000000
234 2220.332 0.00000000
235 2220.332 0.00000000
236 2220.332 0.00000000
237 1796.546 0.00000000
238 1796.546 0.00000000
239 1796.546 0.00000000
240 1796.546 0.00000000
241 1616.462 0.00000000
242 1616.462 0.00000000
243 1616.462 0.00000000
244 1616.462 0.00000000
245 3941.009 0.10193277
246 3941.009 0.10167235
247 3941.009 0.10218783
248 3941.009 0.10193277
249 1957.978 0.00001953
250 1957.978 0.00001958
251 1957.978 0.00001952
252 1957.978 0.00001953
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886)