WebMO Job Summary

261959: C5H10O2 propyl acetate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C5H10O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -347.136496164 Hartree
ZPE 0.145796 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.981855 Hartree
Enthalpy -346.980911 Hartree
Free Energy -347.025314 Hartree
Cv 29.331 cal/mol-K
Entropy 93.454 cal/mol-K
Dipole Moment 2.1894 Debye
Server class (262904)
CPU time 1901.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -347.106080084  
1 -347.133458868  
2 -347.136323616  
3 -347.136484016  
4 -347.136495600  
5 -347.136496164  
6 -347.136496164  
7 -347.136496164  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.80779 0.26043984068
b 1.15526 0.03853532566
c 1.03204 0.03442514888

Partial Charges

Atom Symbol Charge
1 C -0.529850  
2 C 0.671508  
3 O -0.399563  
4 C -0.032917  
5 C -0.054906  
6 C -0.449530  
7 H 0.121077  
8 H 0.117334  
9 H 0.117334  
10 H 0.105609  
11 H 0.105609  
12 H 0.127837  
13 H 0.127837  
14 O -0.455196  
15 H 0.147174  
16 H 0.140322  
17 H 0.140322  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 44.5015 0.4014
2 A" 57.4380 0.1474
3 A" 83.1558 0.8217
4 A' 135.5160 2.7778
5 A" 194.4365 4.8778
6 A" 231.3358 0.0070
7 A' 311.5663 3.5013
8 A' 336.5933 8.2662
9 A' 481.4193 1.1721
10 A" 611.2325 4.7199
11 A' 639.7821 5.3268
12 A" 764.3180 1.6083
13 A' 894.7982 3.1138
14 A" 897.3552 1.1138
15 A' 919.7571 18.5732
16 A' 985.7578 6.4954
17 A' 1041.2437 5.5068
18 A' 1057.5751 137.0174
19 A" 1069.6703 5.8468
20 A' 1148.4150 0.8810
21 A" 1184.7459 1.0069
22 A' 1260.1999 437.1145
23 A" 1271.8408 0.6573
24 A" 1319.7125 0.1388
25 A' 1338.6443 0.7830
26 A' 1397.7044 37.7395
27 A' 1416.3687 13.1672
28 A' 1425.2815 2.2829
29 A' 1472.3230 16.0611
30 A" 1478.7463 8.6955
31 A' 1495.5656 1.3582
32 A" 1501.7858 7.8804
33 A' 1505.1738 0.3349
34 A' 1519.4274 11.1181
35 A' 1782.5224 282.2441
36 A' 3024.0566 16.9373
37 A' 3028.2960 14.8729
38 A' 3043.8503 32.5744
39 A' 3048.9882 4.8100
40 A" 3052.2775 0.4178
41 A" 3078.4442 3.8772
42 A' 3092.9256 31.3040
43 A" 3093.6351 66.4274
44 A" 3106.1843 5.3643
45 A' 3152.5778 6.7994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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