WebMO Job Summary
556269: H2O3N(+1) O-protonated nitric acid C2v, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
2
NO
3
(1+)
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-281.14525098 Hartree
ZPE
0.038808 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-281.102762 Hartree
Enthalpy
-281.101818 Hartree
Free Energy
-281.131662 Hartree
C
v
11.777 cal/mol-K
Entropy
62.812 cal/mol-K
Dipole Moment
0.6997 Debye
Server
batch (569332)
CPU time
153.8 sec
Geometry Sequence Energies
Step
Energy
0
-281.143501507
1
-281.144626258
2
-281.145220789
3
-281.145249536
4
-281.145250980
5
-281.145250980
6
-281.145250980
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.35696
0.41218381818
b
11.70586
0.39046545994
c
6.01130
0.20051538455
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
498.0561
0.0000
2
A1
588.4151
9.0006
3
B1
625.9680
344.5926
4
B2
633.6595
30.0555
5
B1
745.2726
11.9806
6
A1
976.7490
16.5114
7
B2
1161.3795
448.2066
8
A1
1420.5213
19.2802
9
B2
1555.6328
3.3804
10
A1
1792.8300
296.9232
11
B2
3511.8905
580.5977
12
A1
3524.2783
30.9562
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905