WebMO Job Summary
395624: H4N2 hydrazine conformer lone pairs at 180 TS C2h, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
H
4
N
2
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-111.908099177 Hartree
ZPE
0.052539 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.852602 Hartree
Enthalpy
-111.851658 Hartree
Free Energy
-111.877427 Hartree
C
v
7.359 cal/mol-K
Entropy
54.236 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (397197)
CPU time
181.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-111.892740812
1
-111.907520738
2
-111.907979255
3
-111.908096551
4
-111.908099177
5
-111.908099177
6
-111.908099177
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
139.09292
4.63964040083
b
24.39215
0.81363454447
c
22.74213
0.75859580163
Partial Charges
Atom
Symbol
Charge
1
N
-0.453079
2
N
-0.453079
3
H
0.226540
4
H
0.226540
5
H
0.226540
6
H
0.226540
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
AU
-117.2494
126.2562
2
AG
939.9667
0.0000
3
BU
1051.5443
192.7673
4
AU
1109.3666
0.9940
5
AG
1224.2439
0.0000
6
BG
1480.4851
0.0000
7
BU
1638.0996
61.7147
8
AG
1694.6619
0.0000
9
AG
3438.5788
0.0000
10
BU
3455.3801
1.8396
11
BG
3504.1804
0.0000
12
AU
3525.3728
3.2004
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS