WebMO Job Summary

324173: Vinyl propionate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H8O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -345.785481576 Hartree
ZPE 0.123499 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -345.653898 Hartree
Enthalpy -345.652954 Hartree
Free Energy -345.695169 Hartree
Cv 27.361 cal/mol-K
Entropy 88.850 cal/mol-K
Dipole Moment 1.5702 Debye
Server batch (331926)
CPU time 239.5 sec

Geometry Sequence Energies

Step Energy  
0 -345.776019798  
1 -345.784490979  
2 -345.785385624  
3 -345.785475366  
4 -345.785481576  
5 -345.785481576  
6 -345.785481576  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.76041 0.29221582352
b 1.32587 0.04422626269
c 1.16811 0.03896395552

Partial Charges

Atom Symbol Charge
1 C -0.360487  
2 C 0.628361  
3 O -0.461058  
4 O -0.460053  
5 C 0.155042  
6 C -0.388529  
7 H 0.154549  
8 H 0.154873  
9 H 0.182510  
10 C -0.437889  
11 H 0.164671  
12 H 0.164671  
13 H 0.146580  
14 H 0.178380  
15 H 0.178380  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 40.5188 0.0762
2 A" 94.0644 0.6807
3 A" 131.7597 4.3285
4 A' 163.7392 1.5180
5 A" 220.5296 1.4095
6 A' 297.0551 15.9561
7 A' 402.0262 0.2840
8 A' 471.2304 0.0966
9 A" 563.1891 2.7151
10 A' 675.7200 3.3752
11 A" 726.0509 1.3968
12 A" 816.3386 9.6864
13 A' 871.6442 10.2479
14 A" 883.4474 48.3655
15 A' 958.7194 2.2786
16 A" 1005.9738 20.7585
17 A' 1035.8972 2.4280
18 A' 1106.3447 10.2580
19 A" 1119.3414 0.3438
20 A' 1177.7586 8.3221
21 A' 1205.9636 754.5477
22 A" 1293.6098 0.0244
23 A' 1330.8691 9.5591
24 A' 1399.7401 74.0406
25 A' 1444.2048 0.4263
26 A' 1447.5702 2.7730
27 A' 1491.1134 11.6990
28 A" 1525.8545 5.9841
29 A' 1531.0898 10.4591
30 A' 1735.9931 70.3652
31 A' 1840.1022 233.6954
32 A' 3053.6377 12.7794
33 A' 3068.7384 22.1166
34 A" 3083.0285 5.4020
35 A' 3137.9245 22.8770
36 A" 3143.3965 22.4376
37 A' 3190.4806 0.2486
38 A' 3244.8719 8.6340
39 A' 3280.1484 6.6402
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII