WebMO Job Summary
390486: BF3 boron trifluoride, 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
BF
3
Symmetry
D3H
Basis
6-311+G(2d,p)
RB3LYP Energy
-324.679095344 Hartree
ZPE
0.012242 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-324.663336 Hartree
Enthalpy
-324.662392 Hartree
Free Energy
-324.691321 Hartree
C
v
10.170 cal/mol-K
Entropy
60.886 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (392064)
CPU time
159.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-324.594043239
1
-324.647898686
2
-324.679013344
3
-324.679095344
4
-324.679095344
5
-324.679095344
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.27413
0.34270808774
b
10.27413
0.34270808774
c
5.13706
0.17135387709
Partial Charges
Atom
Symbol
Charge
1
B
0.943725
2
F
-0.314575
3
F
-0.314575
4
F
-0.314575
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E'
471.1172
13.4759
2
E'
471.1205
13.4728
3
A2"
681.0047
99.6909
4
A1'
880.9152
0.0000
5
E'
1434.8200
450.7490
6
E'
1434.8294
450.6879
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker