WebMO Job Summary
359159: Methanol (CH4O), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
4
O
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-115.034127808 Hartree
MP2 Energy
-115.34613541389 Hartree
ZPE
0.052596 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-115.290262 Hartree
Enthalpy
-115.289318 Hartree
Free Energy
-115.316257 Hartree
C
v
8.581 cal/mol-K
Entropy
56.697 cal/mol-K
Dipole Moment
1.9487 Debye
Server
batch (368878)
CPU time
13.6 sec
Geometry Sequence Energies
Step
Energy
0
-115.032374639
1
-115.033975848
2
-115.034161446
3
-115.034127808
4
-115.034127808
5
-115.034127808
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
127.21117
4.24330788201
b
24.70557
0.82408911034
c
23.81460
0.79436955015
Partial Charges
Atom
Symbol
Charge
1
C
-0.168838
2
O
-0.727946
3
H
0.434125
4
H
0.176053
5
H
0.143303
6
H
0.143303
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
351.3612
136.8625
2
A'
1083.9507
118.5497
3
A'
1113.3567
1.4371
4
A"
1204.1182
0.6561
5
A'
1417.8984
27.9376
6
A'
1539.2794
6.6498
7
A"
1565.0280
1.8444
8
A'
1578.4060
3.3505
9
A'
3074.8608
49.8675
10
A"
3141.7892
66.6553
11
A'
3221.6119
27.6140
12
A'
3795.1186
23.4139
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein