WebMO Job Summary
390490: C3H8O 1-propanol, Optimize + Vib Freq - Gaussian
Raw Output
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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
3
H
8
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-194.423428912 Hartree
ZPE
0.107996 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-194.309799 Hartree
Enthalpy
-194.308855 Hartree
Free Energy
-194.343336 Hartree
C
v
18.509 cal/mol-K
Entropy
72.571 cal/mol-K
Dipole Moment
1.5749 Debye
Server
class (392068)
CPU time
644.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-194.413815533
1
-194.422868903
2
-194.423357084
3
-194.423427151
4
-194.423428912
5
-194.423428912
6
-194.423428912
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
26.69919
0.89058911549
b
3.78421
0.12622765847
c
3.53257
0.11783385158
Partial Charges
Atom
Symbol
Charge
1
C
-0.404480
2
C
-0.073308
3
C
-0.090865
4
O
-0.437427
5
H
0.260202
6
H
0.095369
7
H
0.095369
8
H
0.107633
9
H
0.107633
10
H
0.117640
11
H
0.111117
12
H
0.111117
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
122.1027
7.4472
2
A"
226.2607
9.2615
3
A"
246.4125
108.8777
4
A'
273.9685
4.1911
5
A'
455.4141
10.9456
6
A"
767.1244
1.0133
7
A'
887.0724
5.0319
8
A"
904.5511
1.5829
9
A'
1025.1288
39.9847
10
A'
1053.5040
73.7934
11
A'
1091.8526
1.8667
12
A"
1182.5945
0.7900
13
A'
1255.7143
45.1366
14
A"
1267.0159
0.0116
15
A"
1322.0056
0.1675
16
A'
1350.7331
5.5753
17
A'
1415.1841
1.5275
18
A'
1449.8695
3.3210
19
A'
1495.3049
1.3190
20
A"
1501.3922
7.9573
21
A'
1507.9009
4.2831
22
A'
1523.6241
4.8180
23
A'
2970.2991
56.2667
24
A"
2995.7698
38.7009
25
A'
3020.3666
22.8666
26
A'
3029.1023
37.2758
27
A"
3055.6253
2.5840
28
A"
3081.7206
69.7321
29
A'
3088.9647
34.0300
30
A'
3838.0278
29.2265
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD