WebMO Job Summary
385430: H4N2 hydrazine conformer 2, Optimize + Vib Freq - Gaussian
Raw Output
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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
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-111.912826307 Hartree
ZPE
0.053258 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.856300 Hartree
Enthalpy
-111.855356 Hartree
Free Energy
-111.881521 Hartree
C
v
9.005 cal/mol-K
Entropy
55.070 cal/mol-K
Dipole Moment
2.0096 Debye
Server
class (387013)
CPU time
194.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-111.905746711
1
-111.910393381
2
-111.912619772
3
-111.912817879
4
-111.912825983
5
-111.912826307
6
-111.912826307
7
-111.912826307
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
144.81471
4.83049877125
b
24.22269
0.80798196731
c
24.21982
0.80788623442
Partial Charges
Atom
Symbol
Charge
1
N
-0.439918
2
N
-0.439918
3
H
0.205908
4
H
0.234010
5
H
0.205908
6
H
0.234010
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
440.8487
37.3307
2
A
807.9567
74.6116
3
B
986.3858
145.7411
4
A
1111.1325
16.2639
5
B
1298.6974
5.1421
6
A
1326.9338
3.3351
7
B
1677.1895
17.7277
8
A
1690.5036
14.1526
9
B
3455.6301
11.5250
10
A
3464.2515
2.3802
11
A
3556.0785
2.9181
12
B
3561.8185
4.3704
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA