WebMO Job Summary

105285: C4H6O cyclobutanone 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 C4H6O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -231.303137242 Hartree
ZPE 0.090259 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -231.207837 Hartree
Enthalpy -231.206893 Hartree
Free Energy -231.242004 Hartree
Cv 17.109 cal/mol-K
Entropy 73.896 cal/mol-K
Dipole Moment 3.0822 Debye
Server class (106041)
CPU time 266.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -231.297460528  
1 -231.302778151  
2 -231.303101600  
3 -231.303137242  
4 -231.303137242  
5 -231.303137242  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.84781 0.36184399275
b 4.80081 0.16013778439
c 3.54943 0.11839624064

Partial Charges

Atom Symbol Charge
1 C -0.206370  
2 C -0.142298  
3 C -0.206370  
4 C 0.299648  
5 O -0.409260  
6 H 0.118419  
7 H 0.118419  
8 H 0.095487  
9 H 0.095487  
10 H 0.118419  
11 H 0.118419  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 9.9872 4.2676
2 B1 402.0643 1.4786
3 B2 457.9966 3.4598
4 A2 624.0395 0.0000
5 A1 671.7803 0.6602
6 B1 742.1615 3.1195
7 A1 833.7306 4.5288
8 B2 913.4780 0.2268
9 A2 950.9527 0.0000
10 A1 961.0042 2.5104
11 B2 1081.3131 79.8067
12 B1 1097.4570 0.1183
13 B2 1188.5374 1.7664
14 B1 1222.6332 0.0061
15 A2 1224.1975 0.0000
16 A1 1237.0279 3.4664
17 B2 1271.4730 6.5341
18 B2 1427.3496 22.1365
19 A1 1442.3055 0.8403
20 A1 1499.2897 1.0743
21 A1 1850.2321 343.6823
22 B2 3051.2514 15.1754
23 A1 3055.3528 8.3459
24 A1 3078.9378 24.1181
25 B1 3094.4470 2.9838
26 A2 3101.5602 0.0000
27 B1 3128.5231 25.7685
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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