WebMO Job Summary

93697: C5H11N enamine of ethylamine and acetone conformer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C5H11N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -251.889042277 Hartree
ZPE 0.154697 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -251.726625 Hartree
Enthalpy -251.725681 Hartree
Free Energy -251.765699 Hartree
Cv 27.604 cal/mol-K
Entropy 84.226 cal/mol-K
Dipole Moment 1.5528 Debye
Server class (94457)
CPU time 864.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -251.855839470  
1 -251.878198845  
2 -251.879441982  
3 -251.881861488  
4 -251.883045861  
5 -251.885096673  
6 -251.885763472  
7 -251.886449052  
8 -251.887105886  
9 -251.886893204  
10 -251.888106690  
11 -251.887897296  
12 -251.888375326  
13 -251.888787076  
14 -251.889000529  
15 -251.889035981  
16 -251.889041669  
17 -251.889042217  
18 -251.889042277  
19 -251.889042277  
20 -251.889042277  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.62349 0.25429225441
b 1.92994 0.06437586899
c 1.58931 0.05301367521

Partial Charges

Atom Symbol Charge
1 C -0.523926  
2 C 0.388977  
3 C -0.444748  
4 H 0.124569  
5 H 0.121643  
6 N -0.607937  
7 C -0.102405  
8 C -0.467076  
9 H 0.152860  
10 H 0.141420  
11 H 0.159996  
12 H 0.152714  
13 H 0.132194  
14 H 0.301885  
15 H 0.162906  
16 H 0.144832  
17 H 0.162096  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 91.24 (95.0455) 0.1414
2 A 128.04 (133.3762) 0.9748
3 A 164.01 (170.8406) 0.2102
4 A 181.31 (188.8616) 3.3683
5 A 256.32 (266.9964) 0.4464
6 A 348.59 (363.1142) 2.8785
7 A 411.97 (429.1376) 2.3117
8 A 479.69 (499.6762) 76.7708
9 A 506.89 (528.0138) 4.3087
10 A 544.64 (567.3304) 76.5325
11 A 691.24 (720.0418) 1.5373
12 A 763.69 (795.5090) 65.3282
13 A 804.46 (837.9752) 0.3383
14 A 849.85 (885.2624) 0.8675
15 A 897.17 (934.5504) 0.2336
16 A 975.07 (1015.6983) 6.3802
17 A 990.09 (1031.3392) 0.1716
18 A 1042.45 (1085.8898) 2.3801
19 A 1069.95 (1114.5276) 5.8814
20 A 1125.13 (1172.0059) 5.1644
21 A 1144.53 (1192.2177) 22.9705
22 A 1251.89 (1304.0520) 0.1930
23 A 1267.86 (1320.6922) 64.4503
24 A 1346.86 (1402.9801) 1.4628
25 A 1380.43 (1437.9494) 13.1630
26 A 1388.66 (1446.5192) 0.9029
27 A 1414.48 (1473.4163) 12.4690
28 A 1447.70 (1508.0211) 12.3276
29 A 1457.72 (1518.4593) 49.1940
30 A 1463.33 (1524.2993) 14.8917
31 A 1470.58 (1531.8566) 5.1253
32 A 1480.01 (1541.6746) 54.1002
33 A 1494.96 (1557.2507) 5.3046
34 A 1655.34 (1724.3170) 89.9677
35 A 2851.10 (2969.8965) 55.2218
36 A 2909.24 (3030.4558) 33.6995
37 A 2923.63 (3045.4465) 20.4625
38 A 2937.95 (3060.3598) 22.4439
39 A 2959.54 (3082.8546) 25.4571
40 A 2987.56 (3112.0467) 42.4295
41 A 3006.57 (3131.8436) 27.4176
42 A 3022.07 (3147.9938) 17.0821
43 A 3062.84 (3190.4578) 2.7177
44 A 3135.86 (3266.5163) 19.1239
45 A 3405.43 (3547.3182) 2.0154
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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