WebMO Job Summary
378676: HCN Transition State, TS Opt + Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry
CHN
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-92.7912602848 Hartree
MP2 Energy
-93.067468397495 Hartree
ZPE
0.010997 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-93.053639 Hartree
Enthalpy
-93.052695 Hartree
Free Energy
-93.077482 Hartree
C
v
5.970 cal/mol-K
Entropy
52.170 cal/mol-K
Dipole Moment
1.3719 Debye
Server
batch (389579)
CPU time
15.5 sec
Geometry Sequence Energies
Step
Energy
0
-92.7912603239
1
-92.7933577275
2
-92.7909330805
3
-92.7913014224
4
-92.7912602848
5
-92.7912602848
6
-92.7912602848
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
416.26741
13.88518619771
b
54.07423
1.80372216035
c
47.85742
1.59635170008
Partial Charges
Atom
Symbol
Charge
1
C
-0.022200
2
N
-0.268976
3
H
0.291176
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
-1309.9196
159.9005
2
A'
2102.5342
3.0121
3
A'
2724.4098
177.0824
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492