WebMO Job Summary
556646: C3H5N2(+1) protonated imidazole isomer 1, 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
3
H
5
N
2
(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-226.508685599 Hartree
ZPE
0.083339 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-226.421336 Hartree
Enthalpy
-226.420392 Hartree
Free Energy
-226.451890 Hartree
C
v
14.663 cal/mol-K
Entropy
66.293 cal/mol-K
Dipole Moment
4.9932 Debye
Server
batch (569709)
CPU time
421.9 sec
Geometry Sequence Energies
Step
Energy
0
-226.454375808
1
-226.496932660
2
-226.507230876
3
-226.508504854
4
-226.508669835
5
-226.508682077
6
-226.508685599
7
-226.508685599
8
-226.508685599
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.85851
0.29548808730
b
8.47587
0.28272459076
c
4.43708
0.14800505755
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
388.0054
15.2980
2
A"
544.9784
14.1360
3
A"
719.3819
57.2312
4
A"
746.3378
27.5017
5
A'
750.7058
12.8802
6
A'
843.0390
11.8511
7
A'
873.6913
10.4385
8
A"
943.9739
1.0300
9
A'
956.3128
1.6612
10
A"
966.1580
4.9680
11
A'
1045.5375
19.2101
12
A'
1157.8497
3.7387
13
A"
1175.4119
0.0242
14
A'
1235.3908
65.1181
15
A'
1301.4705
49.0850
16
A'
1341.3411
9.5331
17
A'
1612.9228
73.5334
18
A'
1638.7737
16.4168
19
A'
1695.6868
37.3613
20
A'
3278.6248
27.3596
21
A'
3291.1009
22.1073
22
A'
3313.9369
19.4745
23
A'
3352.4255
128.7315
24
A"
3408.3203
131.8711
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2