WebMO Job Summary
30610: CH4 square planar, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
4
Symmetry
D4H
Basis
6-31G(d)
RB3LYP Energy
-40.2785909261 Hartree
ZPE
0.032152 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-40.243598 Hartree
Enthalpy
-40.242654 Hartree
Free Energy
-40.264051 Hartree
C
v
6.078 cal/mol-K
Entropy
45.034 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (30786)
CPU time
47.4 sec
Geometry Sequence Energies
Step
Energy
0
-40.2782192332
1
-40.2785909261
2
-40.2785909261
3
-40.2785909261
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
211.30484
7.04837077656
b
211.30484
7.04837077656
c
105.65242
3.52418538828
Partial Charges
Atom
Symbol
Charge
1
C
-1.191954
2
H
0.297988
3
H
0.297988
4
H
0.297988
5
H
0.297988
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2U
-6390.2276
0.0000
2
A2U
-874.4210
1048.2612
3
EU
-498.0509
501.7582
4
EU
-498.0509
501.7582
5
B2G
1372.2339
0.0000
6
A1G
2995.1723
0.0000
7
B1G
3039.0658
0.0000
8
EU
3353.3410
254.8590
9
EU
3353.3410
254.8590
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.