WebMO Job Summary
3043: CH4O, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
4
O
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-115.035418301 Hartree
ZPE
0.055334 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-114.976826 Hartree
Enthalpy
-114.975882 Hartree
Free Energy
-115.002757 Hartree
C
v
8.341 cal/mol-K
Entropy
56.564 cal/mol-K
Dipole Moment
1.8668 Debye
Server
pauling.cs.moravian.edu (29519)
CPU time
12.9 sec
Geometry Sequence Energies
Step
Energy
0
-115.019397039
1
-115.034491695
2
-115.035334617
3
-115.035412381
4
-115.035418301
5
-115.035418301
6
-115.035418301
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
131.06468
4.37184713966
b
25.42221
0.84799364766
c
24.54677
0.81879211251
Partial Charges
Atom
Symbol
Charge
1
C
-0.166559
2
O
-0.726069
3
H
0.437222
4
H
0.174395
5
H
0.140506
6
H
0.140506
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
347.8343
147.7400(2.9723)
2
A'
1164.4276
69.3728(1.6196)
3
A'
1188.5216
77.7094(8.9387)
4
A"
1289.6608
3.4756(6.7006)
5
A'
1507.7048
44.1531(3.7213)
6
A'
1637.7269
11.1277(6.8561)
7
A"
1651.7758
1.0453(19.9012)
8
A'
1663.5540
3.2149(18.3277)
9
A'
3184.6833
62.9423(121.9921)
10
A"
3230.6718
100.2372(67.4806)
11
A'
3304.5449
49.1167(74.6078)
12
A'
4117.9177
40.7885(70.5139)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD