WebMO Job Summary
359156: Ethyne (C2H2) Acetylene, 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
C
2
H
2
Symmetry
D*H
Basis
6-31G(d)
RHF Energy
-76.815386848 Hartree
MP2 Energy
-77.066793500462 Hartree
ZPE
0.025733 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-77.037841 Hartree
Enthalpy
-77.036897 Hartree
Free Energy
-77.060297 Hartree
C
v
9.507 cal/mol-K
Entropy
49.250 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (368875)
CPU time
9.8 sec
Geometry Sequence Energies
Step
Energy
0
-76.8145939492
1
-76.8153788808
2
-76.8153868480
3
-76.8153868480
4
-76.8153868480
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
34.7286262
1.15842227759
c
34.7286262
1.15842227759
Partial Charges
Atom
Symbol
Charge
1
C
-0.282510
2
C
-0.282510
3
H
0.282510
4
H
0.282510
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIG
374.9326
0.0000
2
PIG
374.9326
0.0000
3
PIU
748.0762
88.4082
4
PIU
748.0762
88.4082
5
SGG
2001.1420
0.0000
6
SGU
3480.0582
84.9713
7
SGG
3568.2769
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW