WebMO Job Summary
240740: C5H11Br 2-bromo-2-methylbutane, 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
5
H
11
Br
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2771.37771617 Hartree
ZPE
0.149664 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2771.219912 Hartree
Enthalpy
-2771.218968 Hartree
Free Energy
-2771.260729 Hartree
C
v
29.407 cal/mol-K
Entropy
87.894 cal/mol-K
Dipole Moment
2.5780 Debye
Server
class (241643)
CPU time
3498.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2771.36759814
1
-2771.37476283
2
-2771.37697574
3
-2771.37761965
4
-2771.37770696
5
-2771.37771226
6
-2771.37771569
7
-2771.37771617
8
-2771.37771617
9
-2771.37771617
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.66502
0.08889549850
b
1.71682
0.05726695099
c
1.37379
0.04582470183
Partial Charges
Atom
Symbol
Charge
1
C
0.322257
2
C
-0.127734
3
C
-0.484417
4
H
0.120174
5
H
0.142352
6
H
0.113937
7
H
0.112822
8
H
0.113852
9
C
-0.522067
10
H
0.137535
11
H
0.134898
12
H
0.129195
13
C
-0.474346
14
H
0.134349
15
H
0.129624
16
H
0.136132
17
Br
-0.118564
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
107.5287
0.2228
2
A
187.1865
0.4628
3
A
236.1126
0.0124
4
A
253.2492
0.0678
5
A
278.7715
0.1833
6
A
287.1440
6.8057
7
A
292.7040
0.0835
8
A
313.8809
1.1145
9
A
388.2280
0.1084
10
A
476.5500
5.0775
11
A
498.1876
18.4300
12
A
765.1620
7.9111
13
A
793.4541
13.5002
14
A
919.1547
4.3676
15
A
945.7269
0.1860
16
A
1013.2897
1.1706
17
A
1016.6744
3.5553
18
A
1074.5862
1.4688
19
A
1076.6522
4.1472
20
A
1162.2891
61.2172
21
A
1211.8876
7.8424
22
A
1250.0590
4.8642
23
A
1317.6716
10.0022
24
A
1378.9571
1.2458
25
A
1407.0947
11.0282
26
A
1416.5559
9.0532
27
A
1425.1566
6.3351
28
A
1470.3895
0.1027
29
A
1482.8591
2.5286
30
A
1487.3636
3.9971
31
A
1494.8388
6.9845
32
A
1501.2848
10.2367
33
A
1507.7164
9.7237
34
A
1514.1014
0.7341
35
A
2992.2104
18.5733
36
A
3014.1042
8.8965
37
A
3021.1831
49.5967
38
A
3035.8651
23.3573
39
A
3056.6924
6.9845
40
A
3087.3711
7.2894
41
A
3091.7634
21.8588
42
A
3093.8344
26.7208
43
A
3105.2672
19.8909
44
A
3117.5652
15.7910
45
A
3126.6320
13.4696
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman