WebMO Job Summary

324302: Ethyl propanoate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -347.02213162 Hartree
ZPE 0.147621 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.865842 Hartree
Enthalpy -346.864897 Hartree
Free Energy -346.908766 Hartree
Cv 29.071 cal/mol-K
Entropy 92.328 cal/mol-K
Dipole Moment 1.8352 Debye
Server batch (332056)
CPU time 271.5 sec

Geometry Sequence Energies

Step Energy  
0 -346.991980798  
1 -347.019058012  
2 -347.021924694  
3 -347.022117852  
4 -347.022131620  
5 -347.022131620  
6 -347.022131620  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.85522 0.26202193519
b 1.25773 0.04195335695
c 1.11407 0.03716137515

Partial Charges

Atom Symbol Charge
1 C -0.434841  
2 C -0.353006  
3 C 0.623228  
4 O -0.464458  
5 C -0.031180  
6 C -0.459935  
7 H 0.152042  
8 H 0.160712  
9 H 0.160712  
10 H 0.158160  
11 H 0.158160  
12 O -0.478253  
13 H 0.171291  
14 H 0.171291  
15 H 0.141969  
16 H 0.162055  
17 H 0.162055  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 31.4171 0.0304
2 A" 61.8024 0.2075
3 A" 132.5024 3.6227
4 A' 152.1544 1.8844
5 A" 219.4045 0.6874
6 A" 263.1016 1.4327
7 A' 287.6093 7.7090
8 A' 360.8128 7.9154
9 A' 455.0813 4.0798
10 A" 577.6657 2.7157
11 A' 668.8895 2.1009
12 A" 814.7803 7.6806
13 A" 821.7863 3.5351
14 A' 882.8348 10.5194
15 A' 913.3593 2.4983
16 A' 1019.2099 0.4932
17 A' 1059.7209 29.1229
18 A' 1112.8301 22.6761
19 A" 1119.5097 0.3532
20 A' 1149.1453 15.6289
21 A" 1193.1427 4.3321
22 A' 1229.4360 478.0710
23 A" 1292.9960 0.0340
24 A" 1307.3371 0.5590
25 A' 1391.7507 67.1216
26 A' 1421.7680 16.2885
27 A' 1446.3953 2.3578
28 A' 1451.7648 5.1348
29 A' 1493.7062 10.1741
30 A" 1515.6685 5.3485
31 A" 1525.8360 5.6160
32 A' 1526.7872 3.2999
33 A' 1531.0369 8.5760
34 A' 1547.4427 5.0382
35 A' 1823.5843 199.9249
36 A' 3053.9174 12.8967
37 A' 3060.7669 18.6897
38 A' 3067.0820 22.6081
39 A' 3071.3762 17.3031
40 A" 3083.6379 6.7444
41 A" 3108.8135 7.6149
42 A' 3131.4215 26.0078
43 A' 3135.4943 25.9676
44 A" 3140.0795 38.1188
45 A" 3143.0948 27.2318
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE.