WebMO Job Summary
556645: C3H4N2 imidazole, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
4
N
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-226.214558638 Hartree
ZPE
0.071243 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-226.139536 Hartree
Enthalpy
-226.138592 Hartree
Free Energy
-226.169598 Hartree
C
v
13.454 cal/mol-K
Entropy
65.256 cal/mol-K
Dipole Moment
3.7163 Debye
Server
batch (569708)
CPU time
352.2 sec
Geometry Sequence Energies
Step
Energy
0
-226.179851311
1
-226.209158845
2
-226.213954718
3
-226.214510242
4
-226.214556330
5
-226.214558638
6
-226.214558638
7
-226.214558638
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.74437
0.32503719623
b
9.36324
0.31232406787
c
4.77500
0.15927685546
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
503.5211
98.9432
2
A"
645.0491
13.4635
3
A"
683.6889
3.3426
4
A"
718.5043
22.3251
5
A"
799.5573
31.1332
6
A"
856.6024
5.5260
7
A'
904.8647
8.5993
8
A'
943.9663
1.5491
9
A'
1082.7134
33.9267
10
A'
1106.2939
18.2197
11
A'
1157.5401
2.3441
12
A'
1171.9861
5.3556
13
A'
1293.0638
0.4966
14
A'
1382.3084
8.2929
15
A'
1450.8287
15.8415
16
A'
1519.6077
18.8036
17
A'
1575.6524
13.0828
18
A'
3262.6664
8.2073
19
A'
3267.8088
2.2532
20
A'
3294.9747
2.7667
21
A'
3650.6958
43.0765
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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