WebMO Job Summary
375268: HCN, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CHN
Symmetry
C*V
Basis
6-31G(d)
RHF Energy
-92.8699437456 Hartree
MP2 Energy
-93.158943540844 Hartree
ZPE
0.015932 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-93.140443 Hartree
Enthalpy
-93.139499 Hartree
Free Energy
-93.162425 Hartree
C
v
6.552 cal/mol-K
Entropy
48.252 cal/mol-K
Dipole Moment
3.2556 Debye
Server
batch (386037)
CPU time
9.8 sec
Geometry Sequence Energies
Step
Energy
0
-92.8727451730
1
-92.8703127986
2
-92.8699437456
3
-92.8699437456
4
-92.8699437456
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
42.9286929
1.43194706052
c
42.9286929
1.43194706052
Partial Charges
Atom
Symbol
Charge
1
C
0.061420
2
N
-0.381203
3
H
0.319783
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
722.5376
38.5176
2
PI
722.5376
38.5176
3
SG
2040.1053
0.1228
4
SG
3507.9427
63.9207
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON