WebMO Job Summary
2313: HCN IK, Vibrational Frequencies - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) FREQ Geom=Connectivity
Stoichiometry
CHN
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-92.791953458 Hartree
ZPE
0.011620 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-92.777501 Hartree
Enthalpy
-92.776557 Hartree
Free Energy
-92.801308 Hartree
C
v
5.967 cal/mol-K
Entropy
52.095 cal/mol-K
Dipole Moment
1.4445 Debye
Server
pauling.cs.moravian.edu (4043)
CPU time
3.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
417.38867
13.92258740545
b
56.18818
1.87423594225
c
49.52166
1.65186477106
Partial Charges
Atom
Symbol
Charge
1
C
-0.046526
2
N
-0.244443
3
H
0.290970
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
-1228.0634
77.6362(8.0612)
2
A'
2237.6902
7.6682(21.2847)
3
A'
2862.8171
126.9320(46.4642)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL