WebMO Job Summary
556860: CH3N2(+1) protonated diazomethane in ether, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geom=Connectivity
Stoichiometry
CH
3
N
2
(1+)
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-149.161827196 Hartree
ZPE
0.045365 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-149.112604 Hartree
Enthalpy
-149.111660 Hartree
Free Energy
-149.139716 Hartree
C
v
10.811 cal/mol-K
Entropy
59.049 cal/mol-K
Dipole Moment
2.3564 Debye
Server
batch (569923)
CPU time
358.5 sec
Geometry Sequence Energies
Step
Energy
0
-149.145661562
1
-149.161636692
2
-149.161826100
3
-149.161827181
4
-149.161827196
5
-149.161827196
6
-149.161827196
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
152.07181
5.07256957078
b
9.75055
0.32524333884
c
9.75055
0.32524333884
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
?A
282.8178
0.3985
2
?A
284.5660
0.3748
3
?A
783.9965
1.0807
4
?A
1140.1290
3.3449
5
?A
1153.1593
3.1641
6
?A
1422.0300
14.4098
7
?A
1445.2510
36.4207
8
?A
1453.5242
37.3069
9
A1
2488.2018
0.4742
10
?B
3078.6656
49.8190
11
?B
3186.6179
41.8483
12
?B
3193.9284
42.1678
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS