WebMO Job Summary

127616: C7H5ON benzonitrile oxide, 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 C7H5NO
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -399.760837766 Hartree
ZPE 0.102782 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -399.650833 Hartree
Enthalpy -399.649888 Hartree
Free Energy -399.689847 Hartree
Cv 26.985 cal/mol-K
Entropy 84.100 cal/mol-K
Dipole Moment 4.6945 Debye
Server class (128413)
CPU time 1861.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -399.702041307  
1 -399.742535236  
2 -399.744369584  
3 -399.760426963  
4 -399.760813756  
5 -399.760837222  
6 -399.760837766  
7 -399.760837766  
8 -399.760837766  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.70069 0.19015455019
b 0.85884 0.02864781875
c 0.74639 0.02489689050

Partial Charges

Atom Symbol Charge
1 C -0.139328  
2 C -0.034174  
3 C -0.139328  
4 C -0.224359  
5 C 1.399791  
6 C -0.224359  
7 H 0.101348  
8 C -1.125450  
9 N 0.078937  
10 O -0.075433  
11 H 0.101348  
12 H 0.093861  
13 H 0.093286  
14 H 0.093861  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B2 68.7782 0.8156
2 B1 86.2386 0.5183
3 B1 273.2884 0.6289
4 A1 407.5279 0.7002
5 A2 409.9218 0.0000
6 B2 411.9918 0.0526
7 B1 482.7972 5.8109
8 B1 511.7327 3.3956
9 B2 527.5438 3.2346
10 B2 637.0222 0.0003
11 B1 700.7412 33.1622
12 A1 733.2708 22.1672
13 B1 765.3520 50.1542
14 A2 850.3553 0.0000
15 B1 932.0884 3.5732
16 A2 980.5489 0.0000
17 B1 1001.7293 0.0616
18 A1 1016.7100 0.5616
19 A1 1046.2297 11.8660
20 B2 1102.5346 4.8962
21 A1 1118.2011 99.5410
22 B2 1186.9862 0.0308
23 A1 1205.3146 0.8364
24 B2 1306.3730 0.6053
25 B2 1359.5455 0.3444
26 A1 1409.1851 316.2097
27 B2 1478.1870 4.7730
28 A1 1530.8886 0.5673
29 B2 1607.4543 1.9790
30 A1 1635.4208 1.2110
31 A1 2410.2524 728.6251
32 A1 3168.6218 0.3634
33 B2 3176.8845 3.5061
34 A1 3186.1633 9.8499
35 B2 3193.3321 9.5574
36 A1 3197.0282 3.1445
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON