WebMO Job Summary
61831: C3H8 propane C2v, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Method
B3LYP
Stoichiometry
C
3
H
8
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-119.139299452 Hartree
Dipole Moment
0.0629 Debye
Server
class (62623)
CPU time
2457.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
29.4368462
0.98190749682
b
8.2419458
0.27492171934
c
7.3117682
0.24389433439
Partial Charges
Atom
Symbol
Charge
1
H
0.146180
2
C
-0.452055
3
C
-0.239258
4
C
-0.442802
5
H
0.142494
6
H
0.139803
7
H
0.142508
8
H
0.136086
9
H
0.145479
10
H
0.145480
11
H
0.136087
Coordinate Scan
Coordinate
Energy (au)
0.000135
-119.139298
3.600125
-119.139346
7.200049
-119.139487
10.800043
-119.139714
14.400251
-119.140017
18.000335
-119.140385
21.600357
-119.140802
25.200360
-119.141252
28.800345
-119.141717
32.400314
-119.142181
36.000271
-119.142628
39.600219
-119.143043
43.200160
-119.143411
46.800096
-119.143722
50.400028
-119.143966
53.999958
-119.144137
57.599887
-119.144227
61.199817
-119.144237
64.799747
-119.144164
68.399681
-119.144012
71.999761
-119.143784
75.599823
-119.143489
79.199934
-119.143133
82.799884
-119.14273
86.399786
-119.142291
89.999842
-119.141831
93.599789
-119.141366
97.199835
-119.140912
100.799772
-119.140487
104.399828
-119.140106
107.999864
-119.139786
111.599844
-119.139539
115.199927
-119.139375
118.800047
-119.139302
122.399801
-119.139324
126.000239
-119.139438
129.599860
-119.13964
133.200112
-119.13992
136.800096
-119.140269
140.400050
-119.14067
144.000284
-119.141109
147.600326
-119.141569
151.200318
-119.142033
154.800295
-119.142484
158.400262
-119.142907
162.000221
-119.14329
165.600172
-119.14362
169.200119
-119.143886
172.800065
-119.144083
176.400010
-119.144202
-179.999955
-119.144243
-176.400101
-119.144202
-172.800155
-119.144082
-169.200205
-119.143886
-165.600158
-119.14362
-162.000139
-119.14329
-158.400060
-119.142907
-154.800215
-119.142484
-151.200104
-119.142032
-147.600185
-119.141569
-144.000185
-119.141109
-140.400213
-119.14067
-136.800211
-119.140269
-133.200189
-119.13992
-129.600189
-119.13964
-126.000131
-119.139438
-122.400066
-119.139324
-118.800082
-119.139303
-115.199809
-119.139375
-111.599826
-119.139538
-107.999803
-119.139786
-104.399673
-119.140106
-100.799700
-119.140486
-97.199679
-119.140912
-93.599670
-119.141366
-89.999672
-119.141831
-86.399685
-119.142291
-82.799705
-119.14273
-79.199733
-119.143133
-75.599765
-119.143489
-71.999683
-119.143785
-68.399748
-119.144012
-64.799817
-119.144165
-61.199887
-119.144237
-57.599956
-119.144227
-54.000026
-119.144136
-50.400096
-119.143966
-46.800160
-119.143722
-43.200219
-119.14341
-39.600272
-119.143042
-36.000200
-119.142628
-32.400189
-119.142181
-28.800115
-119.141717
-25.200229
-119.141252
-21.600209
-119.140802
-18.000123
-119.140386
-14.400028
-119.140018
-10.800061
-119.139714
-7.200018
-119.139487
-3.600027
-119.139347
-0.000039
-119.139299
Animation speed
Loop
None
Loop
Cycle
Quote
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