WebMO Job Summary
395630: H4N2 HN-NH3, 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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-111.842061914 Hartree
ZPE
0.051832 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.786884 Hartree
Enthalpy
-111.785940 Hartree
Free Energy
-111.812942 Hartree
C
v
9.163 cal/mol-K
Entropy
56.829 cal/mol-K
Dipole Moment
5.5469 Debye
Server
class (397203)
CPU time
389.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-111.829910469
1
-111.841405593
2
-111.841924134
3
-111.842037254
4
-111.842056543
5
-111.842061914
6
-111.842061914
7
-111.842061914
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
139.09981
4.63987022649
b
23.98893
0.80018457302
c
23.03062
0.76821879222
Partial Charges
Atom
Symbol
Charge
1
N
-0.255560
2
N
-0.721382
3
H
0.152435
4
H
0.311004
5
H
0.256751
6
H
0.256751
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
369.4198
105.8690
2
A'
766.3366
10.6357
3
A'
1011.3002
59.4470
4
A"
1033.5616
32.8929
5
A'
1471.1106
13.4986
6
A'
1472.8723
2.1896
7
A"
1640.6527
11.1715
8
A'
1668.1141
28.6260
9
A"
3204.9580
0.2709
10
A'
3225.3015
112.1852
11
A'
3391.2092
43.0959
12
A'
3496.8949
30.6392
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GARBAGE IN, GARBAGE OUT