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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-24.662261
Energy at 298.15K-24.670335
Nuclear repulsion energy49.742669
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' 3796 3421 0.04      
2 A' 3271 2949 143.21      
3 A' 3238 2919 44.04      
4 A' 3191 2876 56.65      
5 A' 1826 1646 40.77      
6 A' 1641 1479 3.84      
7 A' 1626 1466 0.58      
8 A' 1551 1398 8.08      
9 A' 1507 1358 13.53      
10 A' 1233 1111 29.55      
11 A' 1156 1042 36.35      
12 A' 955 861 2.24      
13 A' 635 572 369.01      
14 A' 420 378 26.70      
15 A" 3926 3539 1.45      
16 A" 3295 2970 166.32      
17 A" 3259 2938 16.14      
18 A" 1626 1465 6.72      
19 A" 1477 1331 0.52      
20 A" 1366 1231 0.48      
21 A" 1057 953 0.27      
22 A" 836 753 1.95      
23 A" 268 242 3.25      
24 A" 217 196 60.79      

Unscaled Zero Point Vibrational Energy (zpe) 21685.4 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 19547.2 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
1.06390 0.28478 0.25540

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 -1.304 -0.094 0.000
C2 0.000 0.590 0.000
C3 1.229 -0.353 0.000
H4 2.160 0.219 0.000
H5 1.227 -0.995 0.884
H6 1.227 -0.995 -0.884
H7 0.036 1.239 -0.873
H8 0.036 1.239 0.873
H9 -1.542 -0.592 0.835
H10 -1.542 -0.592 -0.835

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.47192.54643.47832.82782.82782.08182.08181.00151.0015
C21.47191.54912.19202.19022.19021.08931.08932.11472.1147
C32.54641.54911.09261.09241.09242.17352.17352.90432.9043
H43.47832.19201.09261.76841.76842.51402.51403.88113.8811
H52.82782.19021.09241.76841.76733.08232.53242.79803.2834
H62.82782.19021.09241.76841.76732.53243.08233.28342.7980
H72.08181.08932.17352.51403.08232.53241.74692.96032.4177
H82.08181.08932.17352.51402.53243.08231.74692.41772.9603
H91.00152.11472.90433.88112.79803.28342.96032.41771.6704
H101.00152.11472.90433.88113.28342.79802.41772.96031.6704

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 114.872 N1 C2 H7 107.807
N1 C2 H8 107.807 C2 N1 H9 116.213
C2 N1 H10 116.213 C2 C3 H4 110.969
C2 C3 H5 110.835 C2 C3 H6 110.835
C3 C2 H7 109.702 C3 C2 H8 109.702
H4 C3 H5 108.056 H4 C3 H6 108.056
H5 C3 H6 107.969 H7 C2 H8 106.612
H9 N1 H10 113.006
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 -0.645      
2 C -0.077      
3 C -0.301      
4 H 0.100      
5 H 0.091      
6 H 0.091      
7 H 0.104      
8 H 0.104      
9 H 0.266      
10 H 0.266      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.952 -1.050 0.000 1.417
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 4.500 0.013 -0.162
y 0.013 4.020 -0.166
z -0.162 -0.166 3.467


<r2> (average value of r2) Å2
<r2> 52.325
(<r2>)1/2 7.234

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-24.663351
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
1.06390 0.28478 0.25540

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