WebMO Job Summary

106813: C7H6O benzaldehyde, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H6O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -345.573442036 Hartree
ZPE 0.110200 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -345.456953 Hartree
Enthalpy -345.456009 Hartree
Free Energy -345.493763 Hartree
Cv 23.824 cal/mol-K
Entropy 79.460 cal/mol-K
Dipole Moment 3.3025 Debye
Server class (107569)
CPU time 260.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -345.561533645  
1 -345.573009051  
2 -345.573426519  
3 -345.573441676  
4 -345.573442036  
5 -345.573442036  
6 -345.573442036  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.23069 0.17447703771
b 1.55961 0.05202298985
c 1.20140 0.04007439040

Partial Charges

Atom Symbol Charge
1 C -0.130500  
2 C -0.118546  
3 C -0.132059  
4 C -0.177273  
5 C 0.095494  
6 C -0.155953  
7 H 0.164289  
8 C 0.193632  
9 O -0.406036  
10 H 0.102211  
11 H 0.140986  
12 H 0.140360  
13 H 0.141385  
14 H 0.142009  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 120.05 (125.0507) 4.2203
2 A' 212.21 (221.0494) 7.6092
3 A" 230.62 (240.2270) 6.3455
4 A" 402.93 (419.7148) 0.1399
5 A' 425.38 (443.1056) 0.1769
6 A" 448.70 (467.3960) 3.5713
7 A' 605.30 (630.5221) 0.3868
8 A' 635.84 (662.3291) 23.4147
9 A" 675.90 (704.0658) 17.5858
10 A" 734.27 (764.8647) 42.0147
11 A' 808.90 (842.6078) 30.5158
12 A" 833.74 (868.4815) 0.0311
13 A" 902.76 (940.3716) 1.6507
14 A" 944.08 (983.4126) 0.1216
15 A" 967.52 (1007.8384) 0.0239
16 A' 977.66 (1018.3978) 0.5179
17 A" 994.99 (1036.4495) 0.1659
18 A' 1009.08 (1051.1268) 1.2845
19 A' 1065.73 (1110.1406) 3.9166
20 A' 1146.38 (1194.1495) 4.3243
21 A' 1150.84 (1198.7909) 22.7778
22 A' 1185.22 (1234.5997) 54.8586
23 A' 1293.29 (1347.1738) 17.1191
24 A' 1315.70 (1370.5225) 4.6293
25 A' 1383.75 (1441.4106) 8.6306
26 A' 1442.52 (1502.6282) 11.7085
27 A' 1477.93 (1539.5122) 0.7114
28 A' 1576.39 (1642.0761) 11.7021
29 A' 1593.40 (1659.7928) 28.1901
30 A' 1728.63 (1800.6549) 229.6658
31 A' 2789.80 (2906.0441) 136.3315
32 A' 3050.72 (3177.8326) 5.6910
33 A' 3061.11 (3188.6525) 1.7198
34 A' 3072.32 (3200.3328) 19.5605
35 A' 3082.19 (3210.6185) 19.4409
36 A' 3091.38 (3220.1879) 7.2215
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY