WebMO Job Summary
200383: Formic Acid, 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
2
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-189.755457443 Hartree
ZPE
0.033924 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-189.718378 Hartree
Enthalpy
-189.717433 Hartree
Free Energy
-189.745616 Hartree
C
v
8.567 cal/mol-K
Entropy
59.316 cal/mol-K
Dipole Moment
1.4271 Debye
Server
batch (202772)
CPU time
22.8 sec
Geometry Sequence Energies
Step
Energy
0
-189.716602304
1
-189.749464848
2
-189.755197694
3
-189.755421558
4
-189.755457443
5
-189.755457443
6
-189.755457443
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
77.44850
2.58340388270
b
11.97411
0.39941331680
c
10.37072
0.34592998334
Partial Charges
Atom
Symbol
Charge
1
C
0.366399
2
O
-0.519390
3
H
0.409412
4
O
-0.404250
5
H
0.147830
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
626.5928
49.3532
2
A"
709.6251
153.6837
3
A"
1054.4481
0.9410
4
A'
1146.1558
238.7032
5
A'
1325.5481
8.7261
6
A'
1422.7340
4.4584
7
A'
1854.8645
314.9108
8
A'
3087.2936
53.6953
9
A'
3663.6444
40.5132
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT