WebMO Job Summary
393022: CH3N methanimine, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CH
3
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-94.6649866605 Hartree
ZPE
0.039762 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-94.622304 Hartree
Enthalpy
-94.621360 Hartree
Free Energy
-94.647132 Hartree
C
v
7.010 cal/mol-K
Entropy
54.243 cal/mol-K
Dipole Moment
2.1009 Debye
Server
class (394600)
CPU time
146.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-94.6588186935
1
-94.6646983541
2
-94.6649768507
3
-94.6649866605
4
-94.6649866605
5
-94.6649866605
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
198.20962
6.61156125549
b
35.02101
1.16817515136
c
29.76239
0.99276646913
Partial Charges
Atom
Symbol
Charge
1
C
-0.060429
2
N
-0.322366
3
H
0.196735
4
H
0.102348
5
H
0.083713
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
1075.8838
34.4190
2
A"
1094.3200
16.9935
3
A"
1160.8358
45.9735
4
A'
1373.7058
39.2518
5
A'
1489.3622
7.0946
6
A'
1703.7121
23.6899
7
A'
3013.9266
51.6508
8
A'
3111.0475
28.9739
9
A'
3430.8401
0.6648
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST