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 CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-132.614110
Energy at 298.15K-132.619434
HF Energy-132.323850
Nuclear repulsion energy70.948499
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=FULL/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 3666 3475 13.85      
2 A 3542 3357 18.15      
3 A 3287 3116 13.74      
4 A 3195 3028 1.03      
5 A 3186 3020 16.78      
6 A 1750 1659 58.93      
7 A 1699 1611 73.07      
8 A 1540 1459 2.72      
9 A 1391 1318 10.60      
10 A 1316 1248 37.13      
11 A 1081 1025 11.93      
12 A 1024 971 34.09      
13 A 997 945 6.57      
14 A 817 774 89.65      
15 A 705 668 0.21      
16 A 494 468 289.48      
17 A 478 453 5.38      
18 A 319 302 160.46      

Unscaled Zero Point Vibrational Energy (zpe) 15241.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 14449.0 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 MP2=FULL/3-21G*
ABC
1.89683 0.32704 0.28020

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.265 -0.198 0.015
C2 0.072 0.432 -0.002
N3 -1.194 -0.170 -0.062
H4 1.345 -1.281 0.028
H5 2.188 0.367 -0.005
H6 0.035 1.520 -0.019
H7 -1.244 -1.175 0.073
H8 -1.987 0.354 0.286

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34862.46001.08621.08232.11232.69253.3089
C21.34861.40402.13452.11631.08782.07872.0808
N32.46001.40402.77303.42472.09011.01461.0121
H41.08622.13452.77301.85083.09202.59153.7203
H51.08232.11633.42471.85082.44193.76264.1847
H62.11231.08782.09013.09202.44192.98372.3538
H72.69252.07871.01462.59153.76262.98371.7127
H83.30892.08081.01213.72034.18472.35381.7127

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.679 C1 C2 H6 119.837
C2 C1 H4 122.127 C2 C1 H5 120.666
C2 N3 H7 117.610 C2 N3 H8 117.996
N3 C2 H6 113.421 H4 C1 H5 117.195
H7 N3 H8 115.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability