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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
 hartrees
Energy at 0K-134.745041
Energy at 298.15K 
HF Energy-134.266547
Nuclear repulsion energy82.844800
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
1.07152 0.29212 0.26124

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.303 -0.093 0.000
C2 0.000 0.573 0.000
C3 1.215 -0.350 0.000
H4 2.145 0.222 0.000
H5 1.211 -0.991 0.883
H6 1.211 -0.991 -0.883
H7 0.032 1.225 -0.875
H8 0.032 1.225 0.875
H9 -1.400 -0.688 0.816
H10 -1.400 -0.688 -0.816

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.46402.53203.46272.81252.81252.07002.07001.01461.0146
C21.46401.52662.17352.16682.16681.09131.09132.05342.0534
C32.53201.52661.09151.09101.09102.15582.15582.76032.7603
H43.46272.17351.09151.76731.76732.49742.49743.74943.7494
H52.81252.16681.09101.76731.76543.06472.51062.62933.1297
H62.81252.16681.09101.76731.76542.51063.06473.12972.6293
H72.07001.09132.15582.49743.06472.51061.74992.92702.3897
H82.07001.09132.15582.49742.51063.06471.74992.38972.9270
H91.01462.05342.76033.74942.62933.12972.92702.38971.6325
H101.01462.05342.76033.74943.12972.62932.38972.92701.6325

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.685 N1 C2 H7 107.313
N1 C2 H8 107.313 C2 N1 H9 110.569
C2 N1 H10 110.569 C2 C3 H4 111.147
C2 C3 H5 110.641 C2 C3 H6 110.641
C3 C2 H7 109.759 C3 C2 H8 109.759
H4 C3 H5 108.145 H4 C3 H6 108.145
H5 C3 H6 108.010 H7 C2 H8 106.601
H9 N1 H10 107.127
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-134.745362
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
1.07152 0.29212 0.26124

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability