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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: TPSSh/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 TPSSh/6-31+G**
 hartrees
Energy at 0K-135.194171
Energy at 298.15K-135.202287
HF Energy-135.194171
Nuclear repulsion energy82.441388
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 TPSSh/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' 3475 3345 2.23      
2 A' 3100 2983 56.35      
3 A' 3048 2933 35.55      
4 A' 3026 2913 33.69      
5 A' 1678 1615 28.05      
6 A' 1521 1464 2.35      
7 A' 1504 1448 0.07      
8 A' 1420 1367 8.08      
9 A' 1382 1330 18.10      
10 A' 1144 1101 9.66      
11 A' 1060 1021 31.12      
12 A' 888 855 34.39      
13 A' 844 813 155.31      
14 A' 393 378 8.27      
15 A" 3564 3430 0.02      
16 A" 3110 2993 74.54      
17 A" 3080 2965 2.34      
18 A" 1513 1457 7.87      
19 A" 1392 1340 0.04      
20 A" 1272 1224 0.07      
21 A" 1001 963 1.24      
22 A" 771 742 0.60      
23 A" 289 278 41.28      
24 A" 250 240 15.53      

Unscaled Zero Point Vibrational Energy (zpe) 20361.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 19598.4 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 TPSSh/6-31+G**
ABC
1.06514 0.28862 0.25827

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.313 -0.095 0.000
C2 0.000 0.573 0.000
C3 1.223 -0.349 0.000
H4 2.160 0.223 0.000
H5 1.230 -0.996 0.885
H6 1.230 -0.996 -0.885
H7 0.029 1.231 -0.876
H8 0.029 1.231 0.876
H9 -1.412 -0.687 0.821
H10 -1.412 -0.687 -0.821

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.47272.54833.48762.83932.83932.07952.07951.01741.0174
C21.47271.53112.18832.18132.18131.09621.09622.06292.0629
C32.54831.53111.09821.09681.09682.16542.16542.78062.7806
H43.48762.18831.09821.77131.77132.51522.51523.77703.7770
H52.83932.18131.09681.77131.77013.08312.53072.66083.1601
H62.83932.18131.09681.77131.77012.53073.08313.16012.6608
H72.07951.09622.16542.51523.08312.53071.75212.93862.3996
H82.07951.09622.16542.51522.53073.08311.75212.39962.9386
H91.01742.06292.78063.77702.66083.16012.93862.39961.6421
H101.01742.06292.78063.77703.16012.66082.39962.93861.6421

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 116.059 N1 C2 H7 107.182
N1 C2 H8 107.182 C2 N1 H9 110.546
C2 N1 H10 110.546 C2 C3 H4 111.606
C2 C3 H5 111.130 C2 C3 H6 111.130
C3 C2 H7 109.908 C3 C2 H8 109.908
H4 C3 H5 107.595 H4 C3 H6 107.595
H5 C3 H6 107.591 H7 C2 H8 106.102
H9 N1 H10 107.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.605      
2 C -0.225      
3 C -0.503      
4 H 0.153      
5 H 0.151      
6 H 0.151      
7 H 0.152      
8 H 0.152      
9 H 0.287      
10 H 0.287      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.081 -0.978 0.000 1.457
CHELPG        
AIM        
ESP        


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 5.804 -0.052 0.000
y -0.052 5.091 0.000
z 0.000 0.000 4.741


<r2> (average value of r2) Å2
<r2> 59.302
(<r2>)1/2 7.701

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-135.194069
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 TPSSh/6-31+G**
Rotational Constants (cm-1) from geometry optimized at TPSSh/6-31+G**
ABC
1.06514 0.28862 0.25827

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability