WebMO Job Summary
556270: H2O3N(+1) OH-protonated nitric acid Cs, 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
CS
Basis
6-31G(d)
RB3LYP Energy
-281.158747252 Hartree
ZPE
0.035304 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-281.117837 Hartree
Enthalpy
-281.116893 Hartree
Free Energy
-281.151687 Hartree
C
v
16.601 cal/mol-K
Entropy
73.229 cal/mol-K
Dipole Moment
1.2359 Debye
Server
batch (569333)
CPU time
303.2 sec
Geometry Sequence Energies
Step
Energy
0
-281.153976927
1
-281.158490438
2
-281.158666656
3
-281.158664282
4
-281.158727000
5
-281.158734265
6
-281.158738653
7
-281.158740200
8
-281.158745284
9
-281.158746992
10
-281.158747252
11
-281.158747252
12
-281.158747252
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.07601
0.40281233493
b
6.92771
0.23108353179
c
4.41219
0.14717481652
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
94.0903
24.3825
2
A'
171.5906
175.5882
3
A"
254.6738
8.4585
4
A'
311.5490
144.0212
5
A"
538.1869
27.9484
6
A'
567.5733
254.6674
7
A'
619.7990
8.6630
8
A'
1408.2573
49.4187
9
A'
1685.2056
73.7428
10
A"
2361.0929
330.6225
11
A'
3689.5903
163.4369
12
A"
3795.0295
149.2139
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919