WebMO Job Summary
124622: 8. 2-bromopropane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
7
Br
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-2692.67946329 Hartree
ZPE
0.095031 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2692.579158 Hartree
Enthalpy
-2692.578214 Hartree
Free Energy
-2692.613548 Hartree
C
v
18.108 cal/mol-K
Entropy
74.366 cal/mol-K
Dipole Moment
2.4287 Debye
Server
batch (127061)
CPU time
783.8 sec
Geometry Sequence Energies
Step
Energy
0
-2692.67940811
1
-2692.67945481
2
-2692.67946329
3
-2692.67946329
4
-2692.67946329
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.10500
0.27035369916
b
2.90252
0.09681764576
c
2.29194
0.07645088923
Partial Charges
Atom
Symbol
Charge
1
C
-0.471208
2
C
-0.144581
3
C
-0.471208
4
H
0.170599
5
H
0.158674
6
H
0.167999
7
Br
-0.083795
8
H
0.176249
9
H
0.170599
10
H
0.167999
11
H
0.158674
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
274.3228
0.0698
2
A'
287.9405
1.8416
3
A"
298.1626
0.3717
4
A'
322.1793
1.0457
5
A'
414.2711
1.6524
6
A'
560.6184
21.1440
7
A'
908.4073
8.7634
8
A"
948.8556
1.5577
9
A"
969.2805
0.0222
10
A'
1073.2039
11.6974
11
A"
1161.2734
0.8979
12
A'
1193.2403
26.8127
13
A'
1267.9261
45.5423
14
A"
1359.8964
0.2852
15
A"
1416.0210
13.5607
16
A'
1428.3175
7.3905
17
A"
1485.7080
4.1146
18
A"
1495.3738
0.0169
19
A'
1499.4774
10.0141
20
A'
1517.1685
9.8947
21
A"
3059.7162
7.8101
22
A'
3063.1582
19.2480
23
A'
3116.4159
0.3012
24
A"
3130.9307
0.4786
25
A'
3139.3691
18.6877
26
A"
3159.6859
6.8796
27
A'
3163.0181
8.2617
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875