WebMO Job Summary
535863: C3H7Cl propyl chloride, 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
Cl
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-578.740163795 Hartree
ZPE
0.095821 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-578.639006 Hartree
Enthalpy
-578.638061 Hartree
Free Energy
-578.672893 Hartree
C
v
17.296 cal/mol-K
Entropy
73.309 cal/mol-K
Dipole Moment
2.3686 Debye
Server
batch (548916)
CPU time
318.9 sec
Geometry Sequence Energies
Step
Energy
0
-578.737321551
1
-578.739813017
2
-578.740136108
3
-578.740161209
4
-578.740163795
5
-578.740163795
6
-578.740163795
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
25.86201
0.86266379657
b
2.33032
0.07773110823
c
2.22685
0.07427972054
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
119.1407
1.5686
2
A'
235.9047
2.2950
3
A"
236.6734
0.0202
4
A'
360.1899
3.7952
5
A'
729.4159
43.4665
6
A"
761.0333
3.6146
7
A"
881.6536
0.0780
8
A'
912.5546
12.4420
9
A'
1043.6050
2.1433
10
A"
1110.3431
1.2647
11
A'
1128.3072
0.8160
12
A"
1263.2068
0.2704
13
A'
1306.2536
30.7396
14
A"
1335.8623
0.0211
15
A'
1394.0706
8.6444
16
A'
1441.3671
1.5180
17
A'
1517.1949
1.6517
18
A'
1523.3650
0.4730
19
A"
1529.4993
7.2767
20
A'
1539.4963
5.0256
21
A'
3047.0997
21.6719
22
A'
3061.6435
12.8800
23
A"
3092.1634
0.0225
24
A'
3096.8884
25.1039
25
A"
3115.5923
37.7393
26
A'
3122.4737
31.1262
27
A"
3155.7122
24.0369
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER