WebMO Job Summary
254237: F5Br, 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
BrF
5
Symmetry
C4V
Basis
6-31G(d)
RB3LYP Energy
-3070.61505033 Hartree
ZPE
0.011874 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3070.596572 Hartree
Enthalpy
-3070.595628 Hartree
Free Energy
-3070.632937 Hartree
C
v
22.539 cal/mol-K
Entropy
78.522 cal/mol-K
Dipole Moment
1.3890 Debye
Server
batch (259584)
CPU time
206.8 sec
Geometry Sequence Energies
Step
Energy
0
-3070.60204843
1
-3070.61336026
2
-3070.61474240
3
-3070.61497468
4
-3070.61505033
5
-3070.61505033
6
-3070.61505033
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.95401
0.09853516729
b
2.95401
0.09853516729
c
2.05722
0.06862147279
Partial Charges
Atom
Symbol
Charge
1
Br
1.604161
2
F
-0.332268
3
F
-0.332268
4
F
-0.275088
5
F
-0.332268
6
F
-0.332268
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2
211.2366
0.0000
2
E
225.6052
0.6668
3
E
225.6052
0.6668
4
B1
292.4172
0.0000
5
A1
345.4840
31.0155
6
E
379.0663
4.1433
7
E
379.0663
4.1433
8
B2
558.5696
0.0000
9
A1
587.8199
3.7341
10
E
666.8756
262.1538
11
E
666.8756
262.1538
12
A1
673.4337
40.6866
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK