WebMO Job Summary
385423: C2H2 acetylene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-77.3579256918 Hartree
ZPE
0.026711 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-77.328370 Hartree
Enthalpy
-77.327426 Hartree
Free Energy
-77.350180 Hartree
C
v
8.421 cal/mol-K
Entropy
47.890 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387006)
CPU time
98.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-77.3568794769
1
-77.3579189839
2
-77.3579256918
3
-77.3579256918
4
-77.3579256918
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
35.7410369
1.19219266350
c
35.7410369
1.19219266350
Partial Charges
Atom
Symbol
Charge
1
C
-0.144919
2
C
-0.144919
3
H
0.144919
4
H
0.144919
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PIG
628.7483
0.0000
2
PIG
628.7483
0.0000
3
PIU
742.3562
109.8154
4
PIU
742.3562
109.8154
5
SGG
2064.9968
0.0000
6
SGU
3408.3378
93.1632
7
SGG
3509.3396
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ