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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B3LYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
1 2 no C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-135.192570
Energy at 298.15K-135.200691
Nuclear repulsion energy82.455879
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3497 3372 1.20      
2 A' 3092 2982 51.04      
3 A' 3039 2931 35.89      
4 A' 3022 2914 29.18      
5 A' 1668 1609 30.73      
6 A' 1508 1454 3.14      
7 A' 1491 1437 0.29      
8 A' 1414 1363 10.85      
9 A' 1382 1333 15.96      
10 A' 1142 1101 10.91      
11 A' 1062 1024 32.03      
12 A' 887 855 16.46      
13 A' 828 799 183.18      
14 A' 402 388 8.72      
15 A" 3586 3458 0.72      
16 A" 3100 2989 67.55      
17 A" 3070 2960 3.97      
18 A" 1498 1445 8.86      
19 A" 1386 1336 0.12      
20 A" 1268 1222 0.01      
21 A" 1003 968 1.10      
22 A" 778 750 0.78      
23 A" 288 278 39.15      
24 A" 251 242 16.84      

Unscaled Zero Point Vibrational Energy (zpe) 20331.2 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 19603.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31+G**
ABC
1.06823 0.28829 0.25819

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.311 -0.087 0.000
C2 0.000 0.572 0.000
C3 1.222 -0.356 0.000
H4 2.157 0.218 0.000
H5 1.225 -1.003 0.886
H6 1.225 -1.003 -0.886
H7 0.037 1.230 -0.877
H8 0.037 1.230 0.877
H9 -1.421 -0.680 0.818
H10 -1.421 -0.680 -0.818

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.46672.54713.48082.83832.83832.07802.07801.01711.0171
C21.46671.53482.18572.18342.18341.09671.09672.06322.0632
C32.54711.53481.09711.09681.09682.16542.16542.78592.7859
H43.48082.18571.09711.77301.77302.50712.50713.77863.7786
H52.83832.18341.09681.77301.77183.08302.52942.66693.1643
H62.83832.18341.09681.77301.77182.52943.08303.16432.6669
H72.07801.09672.16542.50713.08302.52941.75342.94072.4036
H82.07801.09672.16542.50712.52943.08301.75342.40362.9407
H91.01712.06322.78593.77862.66693.16432.94072.40361.6370
H101.01712.06322.78593.77863.16432.66692.40362.94071.6370

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 116.106 N1 C2 H7 107.434
N1 C2 H8 107.434 C2 N1 H9 111.039
C2 N1 H10 111.039 C2 C3 H4 111.205
C2 C3 H5 111.034 C2 C3 H6 111.034
C3 C2 H7 109.625 C3 C2 H8 109.625
H4 C3 H5 107.833 H4 C3 H6 107.833
H5 C3 H6 107.745 H7 C2 H8 106.137
H9 N1 H10 107.173
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.611     -1.076
2 C -0.172     0.554
3 C -0.485     -0.383
4 H 0.143     0.060
5 H 0.143     0.082
6 H 0.143     0.082
7 H 0.140     -0.036
8 H 0.140     -0.036
9 H 0.280     0.376
10 H 0.280     0.376


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.050 -0.978 0.000 1.435
CHELPG        
AIM        
ESP 0.971 -0.984 0.000 1.383


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.539 -0.065 -0.057
y -0.065 5.074 0.110
z -0.057 0.110 4.802


<r2> (average value of r2) Å2
<r2> 59.454
(<r2>)1/2 7.711

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-135.192453
Energy at 298.15K 
Nuclear repulsion energy 
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31+G**
ABC
1.06823 0.28829 0.25819

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability