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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: HF/CEP-31G*

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 HF/CEP-31G*
 hartrees
Energy at 0K-24.718557
Energy at 298.15K-24.726832
Nuclear repulsion energy49.976830
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 HF/CEP-31G*
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' 3731 3351 1.09      
2 A' 3269 2935 116.47      
3 A' 3239 2909 40.31      
4 A' 3201 2875 47.55      
5 A' 1827 1641 27.69      
6 A' 1632 1466 0.71      
7 A' 1614 1450 0.42      
8 A' 1548 1391 11.16      
9 A' 1494 1342 24.55      
10 A' 1233 1107 15.10      
11 A' 1154 1036 53.22      
12 A' 968 869 143.77      
13 A' 945 848 19.54      
14 A' 421 378 8.05      
15 A" 3819 3430 0.03      
16 A" 3286 2951 140.99      
17 A" 3252 2920 15.46      
18 A" 1618 1453 5.24      
19 A" 1498 1346 0.00      
20 A" 1367 1227 0.11      
21 A" 1070 961 2.49      
22 A" 821 737 0.13      
23 A" 299 269 40.74      
24 A" 260 234 28.93      

Unscaled Zero Point Vibrational Energy (zpe) 21783.0 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 19561.2 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 HF/CEP-31G*
ABC
1.05633 0.29070 0.25903

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.320 -0.050 0.000
C2 0.000 0.596 0.000
C3 1.201 -0.371 0.000
H4 2.147 0.178 0.000
H5 1.186 -1.015 0.885
H6 1.186 -1.015 -0.885
H7 0.051 1.246 -0.875
H8 0.051 1.246 0.875
H9 -1.412 -0.645 0.807
H10 -1.412 -0.645 -0.807

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.46942.54103.47372.82682.82682.07942.07941.00711.0071
C21.46941.54242.18702.18772.18771.09141.09142.04632.0463
C32.54101.54241.09361.09421.09422.16962.16962.74862.7486
H43.47372.18701.09361.76901.76902.51032.51033.74093.7409
H52.82682.18771.09421.76901.76923.08242.53062.62533.1222
H62.82682.18771.09421.76901.76922.53063.08243.12222.6253
H72.07941.09142.16962.51033.08242.53061.75072.92382.3922
H82.07941.09142.16962.51032.53063.08241.75072.39222.9238
H91.00712.04632.74863.74092.62533.12222.92382.39221.6141
H101.00712.04632.74863.74093.12222.62532.39222.92381.6141

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.039 N1 C2 H7 107.670
N1 C2 H8 107.670 C2 N1 H9 110.037
C2 N1 H10 110.037 C2 C3 H4 110.986
C2 C3 H5 111.001 C2 C3 H6 111.001
C3 C2 H7 109.733 C3 C2 H8 109.733
H4 C3 H5 107.910 H4 C3 H6 107.910
H5 C3 H6 107.892 H7 C2 H8 106.644
H9 N1 H10 106.515
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.631      
2 C -0.080      
3 C -0.338      
4 H 0.110      
5 H 0.096      
6 H 0.096      
7 H 0.102      
8 H 0.102      
9 H 0.271      
10 H 0.271      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.222 -1.145 0.000 1.675
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 4.664 0.031 -0.100
y 0.031 4.119 -0.131
z -0.100 -0.131 3.665


<r2> (average value of r2) Å2
<r2> 51.560
(<r2>)1/2 7.181

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-24.719723
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 HF/CEP-31G*
Rotational Constants (cm-1) from geometry optimized at HF/CEP-31G*
ABC
1.05633 0.29070 0.25903

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability