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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: HF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-133.504146
Energy at 298.15K-133.512393
Nuclear repulsion energy82.625112
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/3-21G*
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' 3663 3307 0.35      
2 A' 3252 2936 53.44      
3 A' 3220 2906 26.33      
4 A' 3188 2877 23.69      
5 A' 1847 1667 24.30      
6 A' 1673 1510 3.54      
7 A' 1660 1498 0.26      
8 A' 1565 1413 5.66      
9 A' 1511 1363 7.75      
10 A' 1235 1115 16.93      
11 A' 1089 983 15.11      
12 A' 933 842 24.86      
13 A' 767 692 288.51      
14 A' 423 382 8.46      
15 A" 3760 3394 0.25      
16 A" 3267 2949 68.99      
17 A" 3235 2920 3.18      
18 A" 1668 1506 7.24      
19 A" 1507 1361 0.01      
20 A" 1390 1255 0.18      
21 A" 1087 982 0.78      
22 A" 846 764 1.74      
23 A" 309 279 50.28      
24 A" 258 233 15.04      

Unscaled Zero Point Vibrational Energy (zpe) 21677.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 19565.7 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/3-21G*
ABC
1.05912 0.28975 0.25873

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.298 -0.111 0.000
C2 0.000 0.585 0.000
C3 1.226 -0.352 0.000
H4 2.150 0.215 0.000
H5 1.215 -0.988 0.879
H6 1.215 -0.988 -0.879
H7 0.032 1.227 -0.871
H8 0.032 1.227 0.871
H9 -1.457 -0.657 0.828
H10 -1.457 -0.657 -0.828

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.47262.53553.46382.80372.80372.07732.07731.00471.0047
C21.47261.54312.18202.17372.17371.08261.08262.08592.0859
C32.53551.54311.08471.08521.08522.16302.16302.82462.8246
H43.46382.18201.08471.75931.75932.50442.50443.80283.8028
H52.80372.17371.08521.75931.75853.06132.51142.69373.1888
H62.80372.17371.08521.75931.75852.51143.06133.18882.6937
H72.07731.08262.16302.50443.06132.51141.74262.94142.4012
H82.07731.08262.16302.50442.51143.06131.74262.40122.9414
H91.00472.08592.82463.80282.69373.18882.94142.40121.6562
H101.00472.08592.82463.80283.18882.69372.40122.94141.6562

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 114.421 N1 C2 H7 107.802
N1 C2 H8 107.802 C2 N1 H9 113.360
C2 N1 H10 113.360 C2 C3 H4 111.071
C2 C3 H5 110.378 C2 C3 H6 110.378
C3 C2 H7 109.683 C3 C2 H8 109.683
H4 C3 H5 108.345 H4 C3 H6 108.345
H5 C3 H6 108.238 H7 C2 H8 107.184
H9 N1 H10 111.024
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.781 -0.361    
2 C -0.209 0.056    
3 C -0.608 0.103    
4 H 0.196 0.098    
5 H 0.194 -1.136    
6 H 0.194 -0.029    
7 H 0.215 -0.085    
8 H 0.215 0.547    
9 H 0.292 0.404    
10 H 0.292 0.402    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.958 -1.017 0.000 1.397
CHELPG 0.327 0.626 1.153 1.352
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 4.336 -0.055 -0.088
y -0.055 3.874 -0.246
z -0.088 -0.246 3.478


<r2> (average value of r2) Å2
<r2> 58.968
(<r2>)1/2 7.679

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-133.503685
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/3-21G*
Rotational Constants (cm-1) from geometry optimized at HF/3-21G*
ABC
1.05912 0.28975 0.25873

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability