WebMO Job Summary
574838: C7H6 2-methylbenzyne Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
6
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
C
v
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
None
Loop
Cycle
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