WebMO Job Summary
125031: Singlet Methylene, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
CH
2
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-39.1485086604 Hartree
ZPE
0.016584 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-39.129084 Hartree
Enthalpy
-39.128140 Hartree
Free Energy
-39.149608 Hartree
C
v
6.066 cal/mol-K
Entropy
45.182 cal/mol-K
Dipole Moment
1.9338 Debye
Server
batch (127470)
CPU time
34.5 sec
Geometry Sequence Energies
Step
Energy
0
-39.1471731243
1
-39.1484711413
2
-39.1485079922
3
-39.1485086604
4
-39.1485086604
5
-39.1485086604
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
597.18761
19.92003447932
b
336.90857
11.23806023166
c
215.39284
7.18473177868
Partial Charges
Atom
Symbol
Charge
1
C
-0.253834
2
H
0.126917
3
H
0.126917
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1405.0128
0.8182
2
A1
2904.3760
79.7139
3
B2
2970.3278
72.5449
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)