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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-134.345071
Energy at 298.15K-134.353129
Nuclear repulsion energy81.231506
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 BLYP/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' 3231 3210 11.52      
2 A' 3019 3000 51.64      
3 A' 2973 2954 28.18      
4 A' 2957 2938 25.66      
5 A' 1682 1671 11.35      
6 A' 1530 1520 2.16      
7 A' 1506 1496 0.71      
8 A' 1414 1405 2.96      
9 A' 1361 1353 8.28      
10 A' 1125 1117 8.54      
11 A' 985 978 0.50      
12 A' 857 852 43.49      
13 A' 720 715 188.30      
14 A' 378 376 6.43      
15 A" 3323 3301 9.45      
16 A" 3032 3012 63.59      
17 A" 3000 2980 1.08      
18 A" 1530 1520 7.53      
19 A" 1379 1370 0.34      
20 A" 1272 1263 0.09      
21 A" 1006 1000 2.02      
22 A" 773 768 1.88      
23 A" 310 308 52.55      
24 A" 253 251 7.29      

Unscaled Zero Point Vibrational Energy (zpe) 19806.3 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 19677.6 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 BLYP/3-21G*
ABC
1.03105 0.28003 0.25044

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.334 -0.097 0.000
C2 0.000 0.589 0.000
C3 1.243 -0.356 0.000
H4 2.184 0.222 0.000
H5 1.232 -1.003 0.895
H6 1.232 -1.003 -0.895
H7 0.035 1.242 -0.888
H8 0.035 1.242 0.888
H9 -1.418 -0.706 0.837
H10 -1.418 -0.706 -0.837

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.50042.59033.53292.86522.86522.11122.11121.03821.0382
C21.50041.56142.21472.20282.20281.10331.10332.09462.0946
C32.59031.56141.10441.10411.10412.19162.19162.81142.8114
H43.53292.21471.10441.79051.79052.53962.53963.81263.8126
H52.86522.20281.10411.79051.79033.10692.54402.66773.1802
H62.86522.20281.10411.79051.79032.54403.10693.18022.6677
H72.11121.10332.19162.53963.10692.54401.77692.98012.4303
H82.11121.10332.19162.53962.54403.10691.77692.43032.9801
H91.03822.09462.81143.81262.66773.18022.98012.43031.6740
H101.03822.09462.81143.81263.18022.66772.43032.98011.6740

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.549 N1 C2 H7 107.380
N1 C2 H8 107.380 C2 N1 H9 109.856
C2 N1 H10 109.856 C2 C3 H4 111.199
C2 C3 H5 110.281 C2 C3 H6 110.281
C3 C2 H7 109.464 C3 C2 H8 109.464
H4 C3 H5 108.332 H4 C3 H6 108.332
H5 C3 H6 108.332 H7 C2 H8 107.280
H9 N1 H10 107.458
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.592      
2 C -0.231      
3 C -0.533      
4 H 0.169      
5 H 0.168      
6 H 0.168      
7 H 0.186      
8 H 0.186      
9 H 0.240      
10 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.929 -1.087 0.000 1.430
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 60.306
(<r2>)1/2 7.766

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-134.343568
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 BLYP/3-21G*
Rotational Constants (cm-1) from geometry optimized at BLYP/3-21G*
ABC
1.03105 0.28003 0.25044

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability