WebMO Job Summary
359138: Propane (C3H8), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
8
Symmetry
C2V
Basis
6-31G(d)
RHF Energy
-118.263265576 Hartree
MP2 Energy
-118.66034306884 Hartree
ZPE
0.106741 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-118.549174 Hartree
Enthalpy
-118.548230 Hartree
Free Energy
-118.578519 Hartree
C
v
14.314 cal/mol-K
Entropy
63.749 cal/mol-K
Dipole Moment
0.0650 Debye
Server
batch (368857)
CPU time
29.7 sec
Geometry Sequence Energies
Step
Energy
0
-118.259281947
1
-118.263330780
2
-118.263265576
3
-118.263265576
4
-118.263265576
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
29.42723
0.98158673491
b
8.47528
0.28270491048
c
7.49771
0.25009668522
Partial Charges
Atom
Symbol
Charge
1
C
-0.473835
2
C
-0.298807
3
C
-0.473835
4
H
0.159698
5
H
0.154750
6
H
0.154750
7
H
0.154041
8
H
0.154041
9
H
0.154750
10
H
0.154750
11
H
0.159698
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
234.3855
0.0000
2
B1
291.2238
0.0001
3
A1
379.0800
0.1187
4
B1
773.4069
3.6077
5
A1
913.9908
0.9781
6
A2
939.7996
0.0000
7
B2
960.5526
2.7723
8
B2
1110.3169
0.2542
9
A1
1221.6537
1.1688
10
B1
1265.5729
0.1584
11
A2
1359.3148
0.0000
12
B2
1415.8598
1.6076
13
B2
1468.0444
5.4054
14
A1
1481.0438
3.1216
15
A2
1555.7931
0.0000
16
A1
1557.4652
0.0109
17
B2
1562.3771
2.2099
18
B1
1573.5338
12.7295
19
A1
1578.2129
4.2645
20
B2
3099.8800
28.3255
21
A1
3101.1845
5.4127
22
A1
3104.6859
34.2242
23
B1
3146.7188
6.4465
24
A2
3184.6704
0.0000
25
B2
3190.8109
22.5151
26
B1
3192.0390
77.5464
27
A1
3192.4723
40.3156
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.