WebMO Job Summary
483252: C3H9N, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
9
N
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-174.474402714 Hartree
ZPE
0.121123 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-174.347867 Hartree
Enthalpy
-174.346923 Hartree
Free Energy
-174.379530 Hartree
C
v
18.660 cal/mol-K
Entropy
68.628 cal/mol-K
Dipole Moment
0.5746 Debye
Server
batch (495628)
CPU time
93.5 sec
Geometry Sequence Energies
Step
Energy
0
-174.474402714
1
-174.474402714
2
-174.474402714
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.68082
0.28956098689
b
8.68082
0.28956098689
c
4.91414
0.16391806628
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
263.2291
0.0000
2
E
272.1063
0.6954
3
E
272.1067
0.6955
4
A1
351.3864
9.2207
5
E
426.7532
0.0238
6
E
426.7538
0.0238
7
A1
840.6134
20.1906
8
E
1071.5643
22.7733
9
E
1071.5647
22.7719
10
A2
1082.8693
0.0000
11
E
1135.4912
9.3506
12
E
1135.4917
9.3503
13
A1
1223.1521
15.2073
14
E
1321.5018
12.8721
15
E
1321.5029
12.8723
16
E
1467.5500
2.6083
17
E
1467.5500
2.6080
18
E
1510.1248
10.8481
19
E
1510.1250
10.8488
20
A1
1510.5381
0.6328
21
A2
1520.0212
0.0000
22
A1
1532.4499
17.2377
23
E
1541.4021
5.8633
24
E
1541.4023
5.8629
25
E
2919.6544
47.2467
26
E
2919.6548
47.2466
27
A1
2936.3652
193.3754
28
E
3071.8256
35.3097
29
E
3071.8257
35.3070
30
A1
3076.7025
45.5997
31
A2
3114.5879
0.0000
32
E
3119.3999
51.7586
33
E
3119.3999
51.7602
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark