WebMO Job Summary
574842: C7H6O 2-methoxybenzyne Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
6
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-345.438799224 Hartree
ZPE
0.108109 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-345.323587 Hartree
Enthalpy
-345.322643 Hartree
Free Energy
-345.362102 Hartree
C
v
25.877 cal/mol-K
Entropy
83.049 cal/mol-K
Dipole Moment
0.1457 Debye
Server
batch (587899)
CPU time
587.4 sec
Geometry Sequence Energies
Step
Energy
0
-345.438798335
1
-345.438799224
2
-345.438799224
3
-345.438799224
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.97884
0.19943263549
b
1.56664
0.05225748541
c
1.25124
0.04173687385
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
83.7823
6.5426
2
A"
146.4196
1.5107
3
A'
227.1218
2.5847
4
A"
240.6479
0.2082
5
A'
406.8722
44.7735
6
A"
431.8991
2.0885
7
A'
491.1104
32.4877
8
A"
551.5175
0.0274
9
A'
603.2777
17.0266
10
A"
620.2938
3.6649
11
A"
742.8596
60.8209
12
A'
779.6154
1.0034
13
A"
857.8230
6.3926
14
A'
910.8229
36.6223
15
A"
928.5103
0.5930
16
A'
1039.6397
2.8062
17
A'
1081.4018
77.3311
18
A'
1149.8579
24.4029
19
A'
1171.6559
0.7945
20
A"
1185.6094
0.8221
21
A'
1227.0902
18.0863
22
A'
1296.5464
67.7779
23
A'
1310.0496
202.8615
24
A'
1449.8099
173.6220
25
A'
1483.6713
39.6998
26
A'
1491.5263
4.7112
27
A"
1512.9461
6.2427
28
A'
1527.5046
32.5498
29
A'
1545.8467
162.1476
30
A'
2011.5756
74.8535
31
A'
3040.8769
43.0474
32
A"
3103.8869
35.1346
33
A'
3164.9855
25.7957
34
A'
3181.4592
8.0184
35
A'
3209.2445
4.6385
36
A'
3246.4891
7.5110
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880