WebMO Job Summary
324264: 2-Bromopropane, 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
C
3
H
7
Br
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2690.25285995 Hartree
ZPE
0.094705 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2690.152712 Hartree
Enthalpy
-2690.151768 Hartree
Free Energy
-2690.187487 Hartree
C
v
18.386 cal/mol-K
Entropy
75.176 cal/mol-K
Dipole Moment
2.3169 Debye
Server
batch (332018)
CPU time
98.9 sec
Geometry Sequence Energies
Step
Energy
0
-2690.24889368
1
-2690.25223200
2
-2690.25282944
3
-2690.25285677
4
-2690.25285995
5
-2690.25285995
6
-2690.25285995
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.96033
0.26552802739
b
2.84697
0.09496469721
c
2.24614
0.07492316568
Partial Charges
Atom
Symbol
Charge
1
C
-0.111905
2
C
-0.434887
3
H
0.169515
4
H
0.165873
5
H
0.150548
6
C
-0.434887
7
H
0.169515
8
H
0.150548
9
H
0.165873
10
H
0.180923
11
Br
-0.171116
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
239.1183
0.0563
2
A'
259.6613
0.8232
3
A"
285.2830
0.7201
4
A'
293.5606
2.9427
5
A'
403.7814
2.1943
6
A'
531.8853
20.0554
7
A'
891.9240
8.2628
8
A"
954.5661
1.3113
9
A"
960.0900
0.3015
10
A'
1062.9368
7.2270
11
A"
1153.7332
1.2472
12
A'
1192.4122
36.9127
13
A'
1264.5880
47.7287
14
A"
1376.4022
2.0524
15
A"
1434.2464
8.7088
16
A'
1448.4960
3.2209
17
A"
1509.3040
2.2530
18
A"
1513.7872
0.4210
19
A'
1521.4197
8.2662
20
A'
1533.9221
5.8339
21
A"
3042.1324
10.3303
22
A'
3048.1082
33.1369
23
A'
3111.6273
8.0517
24
A"
3113.6324
3.6357
25
A'
3127.5616
20.2123
26
A"
3145.1185
11.5367
27
A'
3151.4774
28.4209
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.