WebMO Job Summary

385733: C3H4O cyclopropanone C2v, 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 C3H4O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -191.944390212 Hartree
ZPE 0.060532 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -191.879837 Hartree
Enthalpy -191.878892 Hartree
Free Energy -191.909073 Hartree
Cv 13.599 cal/mol-K
Entropy 63.521 cal/mol-K
Dipole Moment 3.0489 Debye
Server class (387316)
CPU time 186 sec

Geometry Sequence Energies

Step Energy (au)  
0 -191.944390212  
1 -191.944390212  
2 -191.944390212  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.24625 0.67534220624
b 7.48291 0.24960301036
c 5.89227 0.19654497112

Partial Charges

Atom Symbol Charge
1 C -0.111707  
2 C 0.161820  
3 O -0.379003  
4 C -0.111707  
5 H 0.110149  
6 H 0.110149  
7 H 0.110149  
8 H 0.110149  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 306.4148 4.6150
2 B2 503.4654 1.2057
3 A2 645.9916 0.0000
4 B1 702.6826 0.9360
5 A1 709.6480 3.0214
6 B2 950.7471 100.4963
7 A1 1006.6381 19.5491
8 A1 1047.9049 5.6435
9 B2 1061.8580 13.0062
10 B1 1106.4562 0.1144
11 A2 1161.0123 0.0000
12 B2 1418.0864 6.2839
13 A1 1434.8987 3.9200
14 A1 1912.3086 362.8983
15 B2 3108.6785 2.5261
16 A1 3108.7966 0.9377
17 A2 3186.0122 0.0000
18 B1 3199.0719 1.7829
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS