WebMO Job Summary

200513: Benzaldehyde, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H6O
Symmetry CS
Basis 6-31G(d)
RHF Energy -343.429641132 Hartree
MP2 Energy -344.48635969857 Hartree
ZPE 0.109982 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -344.369853 Hartree
Enthalpy -344.368909 Hartree
Free Energy -344.407081 Hartree
Cv 24.670 cal/mol-K
Entropy 80.340 cal/mol-K
Dipole Moment 3.7237 Debye
Server batch (202902)
CPU time 4268 sec

Geometry Sequence Energies

Step Energy  
0 -343.404307528  
1 -343.428920527  
2 -343.429310489  
3 -343.429509766  
4 -343.429641132  
5 -343.429641132  
6 -343.429641132  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.21940 0.17410044385
b 1.56303 0.05213706877
c 1.20282 0.04012175650

Partial Charges

Atom Symbol Charge
1 C -0.180697  
2 C -0.211288  
3 C -0.171902  
4 C -0.104365  
5 C -0.200410  
6 C -0.211746  
7 H 0.211419  
8 H 0.217905  
9 C 0.333308  
10 O -0.525070  
11 H 0.163407  
12 H 0.251923  
13 H 0.213077  
14 H 0.214438  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 113.9456 4.5389
2 A' 224.9491 7.6962
3 A" 228.4503 7.2318
4 A" 397.5659 0.0997
5 A" 438.9311 4.4226
6 A' 444.5687 0.1989
7 A" 506.8446 0.0255
8 A' 628.9528 0.6022
9 A' 662.7063 20.0081
10 A" 732.4792 78.5480
11 A" 841.2097 0.1185
12 A' 850.3095 31.1056
13 A" 878.7320 0.6167
14 A" 899.8645 0.2780
15 A" 908.1316 0.1788
16 A" 1009.0411 0.2166
17 A' 1021.4179 0.5613
18 A' 1063.7094 1.4502
19 A' 1125.4925 3.8203
20 A' 1216.9161 3.0042
21 A' 1222.4155 9.8098
22 A' 1260.5796 55.8551
23 A' 1359.5947 14.5720
24 A' 1443.0653 9.2966
25 A' 1480.8684 2.4384
26 A' 1512.6259 13.1442
27 A' 1552.1077 0.4706
28 A' 1660.3393 10.5659
29 A' 1678.4650 12.6312
30 A' 1763.5634 132.1160
31 A' 2979.6622 117.6874
32 A' 3210.7741 4.6718
33 A' 3225.4699 0.7246
34 A' 3236.3291 10.1321
35 A' 3245.3265 9.9288
36 A' 3250.9205 8.8350
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES