WebMO Job Summary
556853: CH2N2 diazomethane C2v in ether, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geom=Connectivity
Stoichiometry
CH
2
N
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-148.741291648 Hartree
ZPE
0.031911 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-148.705772 Hartree
Enthalpy
-148.704827 Hartree
Free Energy
-148.732317 Hartree
C
v
10.376 cal/mol-K
Entropy
57.857 cal/mol-K
Dipole Moment
2.0729 Debye
Server
batch (569916)
CPU time
160.5 sec
Geometry Sequence Energies
Step
Energy
0
-148.741291648
1
-148.741291648
2
-148.741291648
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
275.55205
9.19142702382
b
11.29458
0.37674663583
c
10.84985
0.36191203983
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2
428.9415
0.5556
2
B1
429.1058
164.2172
3
B1
584.4483
2.4112
4
B2
1126.9148
1.6070
5
A1
1230.7395
0.6893
6
A1
1458.1065
40.1881
7
A1
2207.9014
532.9301
8
A1
3211.3808
19.7044
9
B2
3329.7898
2.4049
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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