WebMO Job Summary
199579: C2H4ClBr anti 1-bromo-2-chloroethane, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
4
BrCl
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-3113.02243072 Hartree
ZPE
0.057291 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3112.960028 Hartree
Enthalpy
-3112.959084 Hartree
Free Energy
-3112.995322 Hartree
C
v
15.677 cal/mol-K
Entropy
76.270 cal/mol-K
Dipole Moment
0.0604 Debye
Server
class (200633)
CPU time
317.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3113.01910191
1
-3113.02170742
2
-3113.02241023
3
-3113.02242769
4
-3113.02243072
5
-3113.02243072
6
-3113.02243072
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
28.70511
0.95749940447
b
0.96198
0.03208819883
c
0.94188
0.03141773500
Partial Charges
Atom
Symbol
Charge
1
C
-0.254662
2
C
-0.331362
3
Cl
-0.003174
4
H
0.162163
5
H
0.162163
6
Br
-0.058841
7
H
0.161856
8
H
0.161856
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
108.7427
5.5789
2
A'
192.2852
7.0265
3
A'
241.8953
0.8037
4
A'
613.7207
70.1019
5
A'
710.6174
29.1979
6
A"
769.6510
3.1861
7
A"
970.2950
0.1807
8
A'
1059.8375
0.9351
9
A"
1120.7574
2.1349
10
A'
1223.0687
44.0984
11
A"
1291.3610
0.0554
12
A'
1307.1842
1.8815
13
A'
1488.3887
5.6592
14
A'
1492.7229
2.2695
15
A'
3100.7963
1.9144
16
A'
3113.9680
5.1057
17
A"
3157.5050
0.3005
18
A"
3185.1277
0.1897
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Mondays are the potholes in the road of life. -- Tom Wilson