WebMO Job Summary
92: C3O3Fe c3v linear CO, Vibrational Frequencies - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) FREQ Geom=Connectivity
Stoichiometry
C
3
FeO
3
(3)
Symmetry
C3V
Basis
6-31G(d)
UB3LYP Energy
-1603.56817045 Hartree
ZPE
0.023806 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1603.537505 Hartree
Enthalpy
-1603.536561 Hartree
Free Energy
-1603.576426 Hartree
C
v
22.887 cal/mol-K
Entropy
83.904 cal/mol-K
Dipole Moment
3.2365 Debye
Server
localhost (304)
CPU time
69.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.96775
0.06563707483
b
1.96775
0.06563707483
c
1.12993
0.03769040781
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
134.2105
1.4683
2
E
134.2150
1.4662
3
A1
155.6018
5.0760
4
E
381.2913
3.4876
5
E
381.2935
3.4771
6
A2
407.7289
0.0000
7
A1
498.6643
1.0690
8
E
550.4364
9.7447
9
E
550.4382
9.7506
10
A1
589.1760
3.0148
11
E
600.7148
47.3253
12
E
600.7177
47.3220
13
E
1787.6194
1405.1994
14
E
1787.6195
1405.3593
15
A1
1889.8130
44.4682
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.