WebMO Job Summary
124621: 8. 1-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
-2692.67538547 Hartree
ZPE
0.095252 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2692.574709 Hartree
Enthalpy
-2692.573765 Hartree
Free Energy
-2692.609711 Hartree
C
v
17.627 cal/mol-K
Entropy
75.656 cal/mol-K
Dipole Moment
2.4000 Debye
Server
batch (127060)
CPU time
842.9 sec
Geometry Sequence Energies
Step
Energy
0
-2692.67534853
1
-2692.67538112
2
-2692.67538547
3
-2692.67538547
4
-2692.67538547
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
25.49594
0.85045301573
b
1.63649
0.05458743062
c
1.58318
0.05280920042
Partial Charges
Atom
Symbol
Charge
1
C
-0.490236
2
C
-0.272349
3
C
-0.315321
4
Br
-0.085614
5
H
0.185064
6
H
0.185064
7
H
0.163054
8
H
0.163054
9
H
0.161204
10
H
0.153040
11
H
0.153040
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
120.6929
1.0027
2
A'
217.3370
1.3927
3
A"
254.6758
0.0297
4
A'
315.6679
1.9743
5
A'
671.5488
27.0910
6
A"
753.2505
3.7948
7
A"
868.6721
0.0152
8
A'
919.3844
10.2074
9
A'
1053.5247
1.4384
10
A"
1068.2445
2.0164
11
A'
1128.3978
1.5256
12
A"
1246.4368
0.2862
13
A'
1254.1197
38.9723
14
A"
1325.1542
0.0288
15
A'
1369.5504
6.5823
16
A'
1417.9546
3.4129
17
A'
1490.5866
2.3733
18
A'
1499.8230
1.5574
19
A"
1506.8302
10.0568
20
A'
1515.2894
9.0946
21
A'
3060.7497
18.8015
22
A'
3081.4883
4.9149
23
A'
3106.8153
11.4690
24
A"
3116.0023
0.0505
25
A'
3136.5980
16.3656
26
A"
3138.5979
22.0873
27
A"
3173.3679
4.0016
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier