WebMO Job Summary
254286: C2H2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-77.3256461805 Hartree
ZPE
0.026635 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-77.296079 Hartree
Enthalpy
-77.295135 Hartree
Free Energy
-77.318037 Hartree
C
v
8.707 cal/mol-K
Entropy
48.201 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259633)
CPU time
6.2 sec
Geometry Sequence Energies
Step
Energy
0
-77.3248359976
1
-77.3256338673
2
-77.3256461805
3
-77.3256461805
4
-77.3256461805
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
35.2737211
1.17660468630
c
35.2737211
1.17660468630
Partial Charges
Atom
Symbol
Charge
1
C
-0.188313
2
C
-0.188313
3
H
0.188313
4
H
0.188313
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIG
534.8701
0.0000
2
PIG
534.8701
0.0000
3
PIU
775.2118
81.0599
4
PIU
775.2118
81.0599
5
SGG
2088.1265
0.0000
6
SGU
3441.5738
76.4842
7
SGG
3541.7437
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Statistics are no substitute for judgment. -- Henry Clay