WebMO Job Summary
261925: C3H6(+1) isomer 2 Cs, 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
6
(1+,2)
Symmetry
CS
Basis
6-311+G(2d,p)
UB3LYP Energy
-117.558401026 Hartree
ZPE
0.073155 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-117.481096 Hartree
Enthalpy
-117.480151 Hartree
Free Energy
-117.510765 Hartree
C
v
14.023 cal/mol-K
Entropy
64.432 cal/mol-K
Dipole Moment
0.7469 Debye
Server
class (262870)
CPU time
289.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-117.554454506
1
-117.556850311
2
-117.557074577
3
-117.557428904
4
-117.557712703
5
-117.558026937
6
-117.558200821
7
-117.558387556
8
-117.558400599
9
-117.558401026
10
-117.558401026
11
-117.558401026
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
45.69817
1.52432687283
b
9.40739
0.31379675335
c
8.17190
0.27258524295
Partial Charges
Atom
Symbol
Charge
1
C
-0.202653
2
C
-0.071108
3
H
0.204132
4
H
0.192725
5
C
-0.071108
6
H
0.204132
7
H
0.192725
8
H
0.339112
9
H
0.212045
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-471.2199
480.4375
2
A"
408.1360
3.1435
3
A'
419.9417
0.2471
4
A'
446.3563
15.6975
5
A'
514.3723
4.8289
6
A"
925.6481
11.6574
7
A'
932.2140
23.2242
8
A"
938.0326
14.7958
9
A'
989.1705
23.7593
10
A"
1194.8715
37.2290
11
A'
1219.5962
0.7067
12
A'
1234.6161
48.3676
13
A"
1429.3045
18.0127
14
A"
1493.4675
34.9285
15
A'
1502.4138
5.1840
16
A'
2552.9556
93.8529
17
A'
3120.2287
8.5730
18
A"
3133.7580
98.6935
19
A'
3141.9823
1.3634
20
A"
3256.4138
12.6093
21
A'
3257.6582
19.4114
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.