WebMO Job Summary
392032: C2H5Br bromoethane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
5
Br
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2653.39933261 Hartree
ZPE
0.065715 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2653.329439 Hartree
Enthalpy
-2653.328495 Hartree
Free Energy
-2653.361060 Hartree
C
v
12.974 cal/mol-K
Entropy
68.540 cal/mol-K
Dipole Moment
2.2966 Debye
Server
class (393610)
CPU time
425.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2653.39637300
1
-2653.39889405
2
-2653.39932092
3
-2653.39933170
4
-2653.39933261
5
-2653.39933261
6
-2653.39933261
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
30.25793
1.00929590430
b
3.69303
0.12318622105
c
3.43293
0.11451021893
Partial Charges
Atom
Symbol
Charge
1
C
-0.370573
2
C
-0.218009
3
Br
-0.082422
4
H
0.142883
5
H
0.142883
6
H
0.122927
7
H
0.131155
8
H
0.131155
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
256.8809
0.0009
2
A'
283.0547
2.4374
3
A'
544.4247
18.8752
4
A"
776.7181
3.9626
5
A'
971.5410
18.7445
6
A"
1031.4684
0.1374
7
A'
1076.4391
0.0791
8
A"
1266.0256
0.4148
9
A'
1273.5354
58.9106
10
A'
1416.5735
5.2121
11
A"
1484.3635
10.6779
12
A'
1488.5775
1.4241
13
A'
1499.9960
2.8705
14
A'
3022.2891
19.4286
15
A'
3083.8613
2.1362
16
A'
3100.9181
21.3606
17
A"
3110.2252
8.6434
18
A"
3158.8244
5.8522
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU.