WebMO Job Summary

556634: C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C9H11N2(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
Cv 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  

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