WebMO Job Summary
556882: CH3N2(+1) N-protonated diazomethane 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
3
N
2
(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-149.113316027 Hartree
ZPE
0.044891 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-149.064858 Hartree
Enthalpy
-149.063914 Hartree
Free Energy
-149.092269 Hartree
C
v
10.396 cal/mol-K
Entropy
59.679 cal/mol-K
Dipole Moment
2.1415 Debye
Server
batch (569945)
CPU time
572.1 sec
Geometry Sequence Energies
Step
Energy
0
-149.076972248
1
-149.091884260
2
-149.096541458
3
-149.108789705
4
-149.112023867
5
-149.113251084
6
-149.113312748
7
-149.113317816
8
-149.113316027
9
-149.113316027
10
-149.113316027
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
190.35445
6.34954098812
b
10.48657
0.34979432338
c
10.26464
0.34239153541
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
405.9147
13.1676
2
A'
422.2218
26.0188
3
A'
928.5186
71.7259
4
A"
1011.7731
65.2063
5
A"
1095.8779
5.4310
6
A'
1238.0285
6.3664
7
A'
1257.8320
324.2150
8
A'
1455.0396
10.4262
9
A'
2171.0042
117.2962
10
A'
3151.3226
139.6178
11
A"
3268.6974
78.4861
12
A'
3298.4772
141.9833
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie