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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-133.478417
Energy at 298.15K-133.483886
HF Energy-133.060685
Nuclear repulsion energy71.293024
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 MP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3677 3467 9.87      
2 A 3564 3361 8.89      
3 A 3327 3137 10.46      
4 A 3234 3050 6.79      
5 A 3222 3038 9.98      
6 A 1758 1658 98.63      
7 A 1703 1606 28.21      
8 A 1496 1411 1.56      
9 A 1370 1292 6.43      
10 A 1326 1251 25.49      
11 A 1106 1043 9.16      
12 A 1013 955 27.35      
13 A 982 926 1.52      
14 A 799 753 56.45      
15 A 782 737 203.85      
16 A 660 622 152.24      
17 A 472 445 3.93      
18 A 349 329 56.03      

Unscaled Zero Point Vibrational Energy (zpe) 15420.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 14541.5 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 MP2/6-31G*
ABC
1.86191 0.33293 0.28551

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.253 -0.198 0.019
C2 0.068 0.434 -0.000
N3 -1.192 -0.169 -0.094
H4 1.331 -1.282 0.027
H5 2.177 0.365 -0.003
H6 0.026 1.522 -0.022
H7 -1.190 -1.159 0.128
H8 -1.923 0.314 0.416

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34302.44771.08661.08262.11332.62703.2416
C21.34301.40032.13082.11041.08882.03422.0381
N32.44771.40032.76023.41272.08501.01511.0135
H41.08662.13082.76021.85183.09312.52533.6451
H51.08262.11043.41271.85182.44313.69814.1224
H62.11331.08882.08503.09312.44312.94772.3345
H72.62702.03421.01512.52533.69812.94771.6707
H83.24162.03811.01353.64514.12242.33451.6707

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.304 C1 C2 H6 120.334
C2 C1 H4 122.208 C2 C1 H5 120.544
C2 N3 H7 113.788 C2 N3 H8 114.252
N3 C2 H6 113.198 H4 C1 H5 117.226
H7 N3 H8 110.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability