WebMO Job Summary
385740: CH4O methanol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CH
4
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-115.767614962 Hartree
ZPE
0.051081 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-115.713171 Hartree
Enthalpy
-115.712227 Hartree
Free Energy
-115.739323 Hartree
C
v
8.860 cal/mol-K
Entropy
57.029 cal/mol-K
Dipole Moment
1.7755 Debye
Server
class (387323)
CPU time
186.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-115.758085103
1
-115.767038879
2
-115.767544454
3
-115.767614962
4
-115.767614962
5
-115.767614962
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
128.25600
4.27815965937
b
24.68056
0.82325486654
c
23.83389
0.79501299529
Partial Charges
Atom
Symbol
Charge
1
C
-0.129560
2
O
-0.449915
3
H
0.259963
4
H
0.115182
5
H
0.102165
6
H
0.102165
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
292.7585
120.7342
2
A'
1039.1025
122.3458
3
A'
1075.8573
2.5873
4
A"
1169.9911
0.3383
5
A'
1368.1653
24.3856
6
A'
1477.4791
3.1787
7
A"
1496.4714
3.4068
8
A'
1507.2596
5.3415
9
A'
2996.3607
62.5457
10
A"
3044.4683
55.4856
11
A'
3113.6693
24.7091
12
A'
3840.2737
31.0156
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
In the beginning there was nothing, which exploded.