WebMO Job Summary

105284: 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 Geom=Connectivity
Method B3LYP
Stoichiometry C3H4O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -191.944390103 Hartree
ZPE 0.060534 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -191.879836 Hartree
Enthalpy -191.878891 Hartree
Free Energy -191.909072 Hartree
Cv 13.598 cal/mol-K
Entropy 63.520 cal/mol-K
Dipole Moment 3.0493 Debye
Server class (106040)
CPU time 113.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -191.939246000  
1 -191.944048536  
2 -191.944352700  
3 -191.944389429  
4 -191.944390103  
5 -191.944390103  
6 -191.944390103  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.25192 0.67553133708
b 7.48218 0.24957866018
c 5.89210 0.19653930053

Partial Charges

Atom Symbol Charge
1 C -0.111788  
2 C -0.111788  
3 H 0.110144  
4 H 0.110144  
5 C 0.161990  
6 O -0.378990  
7 H 0.110144  
8 H 0.110144  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 306.4732 4.6138
2 B2 503.4126 1.2039
3 A2 645.7282 0.0000
4 B1 702.7357 0.9444
5 A1 710.0365 3.0290
6 B2 950.6834 100.6585
7 A1 1007.2857 19.5220
8 A1 1048.1758 5.6079
9 B2 1062.1351 12.8684
10 B1 1106.3961 0.1157
11 A2 1161.1636 0.0000
12 B2 1418.2572 6.2887
13 A1 1435.0607 3.9199
14 A1 1912.3490 362.9282
15 B2 3108.4960 2.5389
16 A1 3108.6081 0.9343
17 A2 3185.5468 0.0000
18 B1 3198.6179 1.8037
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS