WebMO Job Summary

379184: C4H11N (R)-2-aminobutane, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H11N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -213.8001382 Hartree
ZPE 0.150154 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -213.643148 Hartree
Enthalpy -213.642204 Hartree
Free Energy -213.679677 Hartree
Cv 24.355 cal/mol-K
Entropy 78.868 cal/mol-K
Dipole Moment 1.2814 Debye
Server batch (390368)
CPU time 593.1 sec

Geometry Sequence Energies

Step Energy  
0 -213.727063958  
1 -213.776755307  
2 -213.794484792  
3 -213.798951661  
4 -213.799694459  
5 -213.800063470  
6 -213.800115759  
7 -213.800130688  
8 -213.800137480  
9 -213.800138200  
10 -213.800138200  
11 -213.800138200  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.80086 0.26020868077
b 3.38677 0.11297048707
c 2.60366 0.08684874921

Partial Charges

Atom Symbol Charge
1 C -0.443062  
2 C 0.043830  
3 C -0.229778  
4 C -0.459012  
5 H 0.146108  
6 H 0.137995  
7 H 0.146456  
8 H 0.141362  
9 H 0.125126  
10 H 0.098741  
11 N -0.721355  
12 H 0.295155  
13 H 0.290494  
14 H 0.132292  
15 H 0.139806  
16 H 0.155844  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 102.3097 1.8410
2 A 226.0499 7.6693
3 A 230.6149 7.6677
4 A 257.8622 0.1480
5 A 300.4432 41.8738
6 A 374.4222 0.7099
7 A 455.1606 5.0894
8 A 481.2354 8.0045
9 A 773.8005 1.4948
10 A 818.8759 3.8161
11 A 887.0844 110.9212
12 A 949.9225 15.8632
13 A 994.0698 2.7056
14 A 1028.3465 5.9630
15 A 1033.9553 2.8783
16 A 1068.5263 2.2960
17 A 1173.5132 10.8730
18 A 1205.8219 1.7228
19 A 1274.3927 0.2948
20 A 1316.9035 1.7000
21 A 1354.6655 6.5189
22 A 1404.7952 17.1281
23 A 1432.1371 5.2243
24 A 1435.9514 3.6345
25 A 1441.8541 6.5573
26 A 1506.5830 0.2988
27 A 1521.5117 2.6446
28 A 1528.3599 3.6030
29 A 1530.7501 2.6290
30 A 1540.5078 6.4702
31 A 1697.6696 36.0567
32 A 2915.2653 82.6616
33 A 3035.8314 17.6739
34 A 3039.8519 37.2422
35 A 3043.7762 29.3661
36 A 3074.2333 9.7222
37 A 3105.2866 32.7230
38 A 3106.0085 47.7095
39 A 3112.3809 45.5202
40 A 3125.0975 40.2659
41 A 3460.7433 3.2470
42 A 3543.4987 1.3689
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS