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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-133.331519
Energy at 298.15K-133.336725
HF Energy-133.011621
Nuclear repulsion energy70.618944
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 QCISD/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 3719 3584 11.42      
2 A 3594 3463 14.40      
3 A 3224 3107 23.64      
4 A 3144 3029 7.49      
5 A 3126 3012 15.23      
6 A 1740 1677 92.14      
7 A 1711 1648 56.76      
8 A 1500 1445 1.35      
9 A 1365 1316 8.03      
10 A 1306 1258 39.63      
11 A 1076 1036 20.32      
12 A 986 951 19.13      
13 A 974 939 17.40      
14 A 808 779 78.72      
15 A 679 654 0.07      
16 A 465 448 16.66      
17 A 443 427 344.86      
18 A 288 277 121.83      

Unscaled Zero Point Vibrational Energy (zpe) 15073.7 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 14525.0 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 QCISD/6-31G
ABC
1.86692 0.32474 0.27755

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.269 -0.200 0.013
C2 0.072 0.440 -0.002
N3 -1.196 -0.174 -0.054
H4 1.350 -1.291 0.024
H5 2.203 0.363 -0.004
H6 0.029 1.534 -0.020
H7 -1.254 -1.178 0.060
H8 -2.005 0.349 0.249

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35752.46671.09411.08992.13202.70673.3290
C21.35751.41032.15172.13181.09472.09292.0948
N32.46671.41032.78183.44152.10181.01201.0098
H41.09412.15172.78181.86073.11872.60693.7417
H51.08992.13183.44151.86072.46923.78504.2158
H62.13201.09472.10183.11872.46923.00062.3695
H72.70672.09291.01202.60693.78503.00061.7121
H83.32902.09481.00983.74174.21582.36951.7121

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.048 C1 C2 H6 120.407
C2 C1 H4 122.362 C2 C1 H5 120.773
C2 N3 H7 118.619 C2 N3 H8 118.975
N3 C2 H6 113.487 H4 C1 H5 116.857
H7 N3 H8 115.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability