return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.019967
HF Energy-0.019967
Nuclear repulsion energy60.369570
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
1.05377 0.29401 0.26193

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.303 -0.111 0.000
C2 0.000 0.579 0.000
C3 1.206 -0.343 0.000
H4 2.139 0.235 0.000
H5 1.228 -0.994 0.885
H6 1.228 -0.994 -0.885
H7 0.023 1.244 -0.886
H8 0.023 1.244 0.886
H9 -1.379 -0.689 0.812
H10 -1.379 -0.689 -0.812

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.47432.51983.45972.82322.82322.09282.09280.99910.9991
C21.47431.51782.16672.18272.18271.10821.10822.04152.0415
C32.51981.51781.09751.09871.09872.16832.16832.73202.7320
H43.45972.16671.09751.76701.76702.50612.50613.72743.7274
H52.82322.18271.09871.76701.76953.09762.54162.62673.1260
H62.82322.18271.09871.76701.76952.54163.09763.12602.6267
H72.09281.10822.16832.50613.09762.54161.77202.92992.3891
H82.09281.10822.16832.50612.54163.09761.77202.38912.9299
H90.99912.04152.73203.72742.62673.12602.92992.38911.6233
H100.99912.04152.73203.72743.12602.62672.38912.92991.6233

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 114.731 N1 C2 H7 107.422
N1 C2 H8 107.422 C2 N1 H9 109.757
C2 N1 H10 109.757 C2 C3 H4 110.863
C2 C3 H5 112.076 C2 C3 H6 112.076
C3 C2 H7 110.349 C3 C2 H8 110.349
H4 C3 H5 107.139 H4 C3 H6 107.139
H5 C3 H6 107.269 H7 C2 H8 106.160
H9 N1 H10 108.658
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.017774
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
1.05377 0.29401 0.26193

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability