WebMO Job Summary
514247: CH3Br Bromomethane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
3
Br
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-2611.61667689 Hartree
ZPE
0.037468 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2611.576112 Hartree
Enthalpy
-2611.575168 Hartree
Free Energy
-2611.603085 Hartree
C
v
8.096 cal/mol-K
Entropy
58.757 cal/mol-K
Dipole Moment
1.9380 Debye
Server
batch (527287)
CPU time
122.1 sec
Geometry Sequence Energies
Step
Energy
0
-2611.61570493
1
-2611.61653828
2
-2611.61667442
3
-2611.61667689
4
-2611.61667689
5
-2611.61667689
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
155.51880
5.18754878083
b
9.36200
0.31228270592
c
9.36200
0.31228270592
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
594.4994
13.9505
2
E
970.8022
5.9216
3
E
970.8022
5.9214
4
A1
1355.3926
27.6682
5
E
1506.4802
5.3193
6
E
1506.4802
5.3192
7
A1
3107.6338
16.0072
8
E
3217.2499
3.5740
9
E
3217.2499
3.5739
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"