WebMO Job Summary

574838: C7H6 2-methylbenzyne Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H6
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -270.23019131 Hartree
ZPE 0.103128 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -270.120879 Hartree
Enthalpy -270.119935 Hartree
Free Energy -270.156898 Hartree
Cv 22.735 cal/mol-K
Entropy 77.795 cal/mol-K
Dipole Moment 1.4564 Debye
Server batch (587895)
CPU time 444.3 sec

Geometry Sequence Energies

Step Energy  
0 -270.230191923  
1 -270.230191310  
2 -270.230191310  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.76777 0.22574850766
b 2.46708 0.08229293080
c 1.82852 0.06099286194

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 99.1413 0.4098
2 A" 198.4926 2.4260
3 A' 330.0171 7.9088
4 A' 412.6154 113.7890
5 A" 435.4855 0.0009
6 A" 506.1560 0.1797
7 A' 536.3011 0.4212
8 A" 595.0898 0.0000
9 A" 781.3603 44.3817
10 A' 783.6783 4.5684
11 A" 885.2525 0.3925
12 A' 890.1627 26.5740
13 A" 941.0212 0.0388
14 A' 983.1429 5.5523
15 A" 1068.0929 3.9428
16 A' 1072.1829 4.5040
17 A' 1162.3084 7.0313
18 A' 1180.2230 6.8517
19 A' 1276.9224 8.5006
20 A' 1314.9919 0.9923
21 A' 1438.1360 0.0541
22 A' 1463.9530 4.3694
23 A' 1476.0383 16.8077
24 A" 1510.0876 5.5460
25 A' 1512.0438 30.9250
26 A' 1526.8807 5.9685
27 A' 2031.6136 2.3688
28 A' 3048.9015 23.4931
29 A" 3102.7791 15.1666
30 A' 3131.4753 15.7032
31 A' 3168.5295 7.8265
32 A' 3186.7250 11.3541
33 A' 3218.1015 24.4482
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ