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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-23.922331
Energy at 298.15K-23.927676
HF Energy-23.526152
Nuclear repulsion energy40.253020
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/CEP-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 3675 3489 8.74      
2 A 3557 3377 8.08      
3 A 3301 3134 23.33      
4 A 3220 3057 9.54      
5 A 3198 3036 10.46      
6 A 1730 1643 112.24      
7 A 1679 1594 30.68      
8 A 1455 1382 4.06      
9 A 1322 1255 15.46      
10 A 1287 1222 28.40      
11 A 1078 1024 12.60      
12 A 973 924 52.63      
13 A 939 892 4.32      
14 A 775 735 208.33      
15 A 681 646 135.42      
16 A 641 608 97.33      
17 A 449 426 4.56      
18 A 335 318 57.94      

Unscaled Zero Point Vibrational Energy (zpe) 15147.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 14380.8 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/CEP-31G*
ABC
1.79823 0.32198 0.27612

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.276 -0.204 0.018
C2 0.062 0.447 0.002
N3 -1.211 -0.176 -0.102
H4 1.345 -1.298 0.022
H5 2.202 0.377 -0.001
H6 0.022 1.543 -0.020
H7 -1.185 -1.164 0.158
H8 -1.931 0.308 0.437

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.37762.49001.09621.09392.15052.64493.2744
C21.37761.42132.16602.14171.09652.04342.0446
N32.49001.42132.79403.45962.11701.02231.0213
H41.09622.16602.79401.88203.13392.53653.6719
H51.09392.14173.45961.88202.47273.72474.1572
H62.15051.09652.11703.13392.47272.96932.3554
H72.64492.04341.02232.53653.72472.96931.6744
H83.27442.04461.02133.67194.15722.35541.6744

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.652 C1 C2 H6 120.306
C2 C1 H4 121.817 C2 C1 H5 119.686
C2 N3 H7 112.466 C2 N3 H8 112.639
N3 C2 H6 113.827 H4 C1 H5 118.478
H7 N3 H8 110.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability