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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-133.548545
Energy at 298.15K 
HF Energy-133.074395
Nuclear repulsion energy71.481635
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
1.87027 0.33426 0.28673

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.249 -0.199 0.018
C2 0.070 0.434 -0.001
N3 -1.191 -0.168 -0.094
H4 1.322 -1.277 0.027
H5 2.170 0.359 0.001
H6 0.031 1.517 -0.021
H7 -1.188 -1.150 0.131
H8 -1.911 0.313 0.419

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33832.44321.08121.07732.10412.61853.2266
C21.33831.40092.12102.10171.08322.02762.0292
N32.44321.40092.75023.40422.08291.00791.0067
H41.08122.12102.75021.84353.07832.51543.6249
H51.07732.10173.40421.84352.43233.68424.1034
H62.10411.08322.08293.07832.43232.93642.3273
H72.61852.02761.00792.51543.68422.93641.6578
H83.22662.02921.00673.62494.10342.32731.6578

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.215 C1 C2 H6 120.293
C2 C1 H4 122.121 C2 C1 H5 120.549
C2 N3 H7 113.641 C2 N3 H8 113.877
N3 C2 H6 113.338 H4 C1 H5 117.314
H7 N3 H8 110.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability