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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-133.586852
Energy at 298.15K-133.592321
HF Energy-133.090686
Nuclear repulsion energy71.420839
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/6-311G*
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 3716 3519 9.54      
2 A 3603 3412 8.78      
3 A 3301 3127 11.54      
4 A 3211 3041 9.61      
5 A 3192 3023 7.94      
6 A 1750 1658 117.88      
7 A 1709 1619 36.89      
8 A 1476 1398 1.26      
9 A 1354 1283 13.14      
10 A 1326 1256 25.24      
11 A 1104 1045 11.90      
12 A 1001 948 32.89      
13 A 978 926 3.11      
14 A 777 736 226.97      
15 A 765 724 46.63      
16 A 660 625 159.50      
17 A 472 447 3.28      
18 A 352 334 50.98      

Unscaled Zero Point Vibrational Energy (zpe) 15373.3 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 14560.0 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/6-311G*
ABC
1.88264 0.33321 0.28584

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.251 -0.198 0.017
C2 0.066 0.432 0.001
N3 -1.190 -0.170 -0.093
H4 1.326 -1.280 0.023
H5 2.171 0.371 -0.000
H6 0.029 1.519 -0.018
H7 -1.185 -1.151 0.142
H8 -1.917 0.323 0.400

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34222.44341.08541.08122.10722.61953.2334
C21.34221.39562.12622.10561.08742.02322.0258
N32.44341.39562.75223.40482.08391.00931.0077
H41.08542.12622.75221.85493.08522.51743.6371
H51.08122.10563.40481.85492.42983.68784.1075
H62.10721.08742.08393.08522.42982.93772.3224
H72.61952.02321.00932.51743.68782.93771.6658
H83.23342.02581.00773.63714.10752.32241.6658

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.360 C1 C2 H6 119.928
C2 C1 H4 121.935 C2 C1 H5 120.270
C2 N3 H7 113.575 C2 N3 H8 113.926
N3 C2 H6 113.545 H4 C1 H5 117.777
H7 N3 H8 111.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability