WebMO Job Summary
556635: C9H11N2(+1) alpha-aminonitrile protonated at amino 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
-458.90993445 Hartree
ZPE
0.189639 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-458.710301 Hartree
Enthalpy
-458.709357 Hartree
Free Energy
-458.756286 Hartree
C
v
37.920 cal/mol-K
Entropy
98.770 cal/mol-K
Dipole Moment
15.5496 Debye
Server
batch (569698)
CPU time
6332 sec
Geometry Sequence Energies
Step
Energy
0
-458.901202124
1
-458.907921115
2
-458.908908035
3
-458.909549176
4
-458.909840313
5
-458.909915882
6
-458.909931156
7
-458.909932855
8
-458.909933210
9
-458.909934597
10
-458.909934450
11
-458.909934450
12
-458.909934450
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.14139
0.07142908178
b
0.67181
0.02240916948
c
0.57617
0.01921896247
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
50.7306
6.5978
2
A
71.8155
6.4338
3
A
119.3719
18.9869
4
A
169.4123
12.5871
5
A
225.9388
7.6005
6
A
272.9074
4.8635
7
A
287.8437
11.3962
8
A
323.9010
14.1650
9
A
366.1002
0.2526
10
A
418.3544
0.0240
11
A
492.8688
6.7208
12
A
557.7255
11.2141
13
A
574.9883
5.4943
14
A
614.9568
3.7918
15
A
634.3129
0.1080
16
A
715.0704
32.9225
17
A
758.0809
48.9687
18
A
810.0357
0.5974
19
A
832.6570
0.1476
20
A
865.2398
0.0330
21
A
934.6851
19.4334
22
A
940.8053
9.6717
23
A
961.6192
6.5614
24
A
980.5685
0.0442
25
A
1009.7977
0.0705
26
A
1017.0337
3.7455
27
A
1021.2233
23.8458
28
A
1057.9985
5.4998
29
A
1092.9944
5.8896
30
A
1126.0833
28.9816
31
A
1181.7568
57.8216
32
A
1190.8048
0.0218
33
A
1215.3482
0.3045
34
A
1230.9087
0.2844
35
A
1246.4294
1.7332
36
A
1354.6508
1.5766
37
A
1366.6770
5.2997
38
A
1376.0763
2.0549
39
A
1398.4918
0.3516
40
A
1421.3147
29.5471
41
A
1503.7305
12.7958
42
A
1519.5458
10.3313
43
A
1546.8556
10.9429
44
A
1580.7461
206.3609
45
A
1642.9923
0.6396
46
A
1661.2666
0.3725
47
A
1688.3411
73.4700
48
A
1696.2903
76.5219
49
A
2382.4779
1.5024
50
A
3078.4095
16.8508
51
A
3126.6907
6.8279
52
A
3142.3575
0.1409
53
A
3184.5797
9.7654
54
A
3189.2341
4.9786
55
A
3197.6969
12.9423
56
A
3206.9432
46.6989
57
A
3216.7478
22.3099
58
A
3404.6972
100.5822
59
A
3490.2138
159.0010
60
A
3494.5700
163.3511
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR