WebMO Job Summary
556634: C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
9
H
11
N
2
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-458.865964168 Hartree
ZPE
0.184593 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-458.670738 Hartree
Enthalpy
-458.669794 Hartree
Free Energy
-458.718144 Hartree
C
v
40.615 cal/mol-K
Entropy
101.762 cal/mol-K
Dipole Moment
8.7757 Debye
Server
batch (569697)
CPU time
9951.6 sec
Geometry Sequence Energies
Step
Energy
0
-458.855579752
1
-458.859880204
2
-458.859910214
3
-458.860967556
4
-458.861785908
5
-458.857546748
6
-458.863484369
7
-458.864376036
8
-458.864670110
9
-458.864800494
10
-458.864907210
11
-458.865058064
12
-458.865263347
13
-458.865759078
14
-458.865723281
15
-458.865909086
16
-458.865960533
17
-458.865963931
18
-458.865963915
19
-458.865964168
20
-458.865964168
21
-458.865964168
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.10785
0.07031030781
b
0.67842
0.02262965535
c
0.59191
0.01974399236
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
42.3204
3.5073
2
A
61.8258
6.2726
3
A
92.9854
2.1973
4
A
154.9856
16.4272
5
A
220.2425
62.5978
6
A
238.0371
17.4762
7
A
271.2542
2.3724
8
A
314.1024
12.9722
9
A
350.8645
0.2377
10
A
417.8391
0.0350
11
A
490.3768
6.9974
12
A
547.3160
54.2134
13
A
553.6237
138.6101
14
A
572.1471
6.0707
15
A
574.7738
199.5840
16
A
626.0650
8.0215
17
A
634.5025
0.5080
18
A
715.7942
29.8082
19
A
720.5639
137.0933
20
A
756.5378
129.9920
21
A
809.6011
92.2948
22
A
834.2842
0.6960
23
A
866.0307
0.0202
24
A
936.7582
1.7356
25
A
967.1471
2.5924
26
A
980.4364
0.0233
27
A
1008.4972
1.8520
28
A
1016.2155
9.3212
29
A
1019.8568
27.7937
30
A
1056.8083
4.0274
31
A
1105.2750
6.5012
32
A
1132.7802
31.6749
33
A
1174.2857
6.7643
34
A
1189.7296
0.0519
35
A
1212.8024
0.3825
36
A
1229.6523
0.3999
37
A
1252.2322
1.2326
38
A
1328.0659
2.7478
39
A
1351.1341
5.2235
40
A
1365.3821
6.6587
41
A
1379.2193
2.1106
42
A
1410.4493
9.0394
43
A
1499.8768
7.8739
44
A
1510.0370
7.7122
45
A
1545.1719
12.3305
46
A
1640.9601
1.8285
47
A
1660.5491
1.0037
48
A
1684.7776
28.2502
49
A
2372.6807
94.9319
50
A
3071.3714
19.5537
51
A
3095.4917
9.0213
52
A
3123.3895
5.3516
53
A
3182.3987
11.0003
54
A
3185.9950
9.1809
55
A
3196.1907
10.3872
56
A
3205.4526
48.7795
57
A
3215.8390
24.2563
58
A
3515.1528
26.0715
59
A
3608.9580
42.2314
60
A
3729.6840
926.0913
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman