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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-133.328159
Energy at 298.15K-133.333383
HF Energy-133.011855
Nuclear repulsion energy70.683518
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 CCD/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 3732 3581 10.82      
2 A 3607 3461 12.76      
3 A 3234 3103 23.13      
4 A 3152 3025 6.84      
5 A 3136 3009 16.44      
6 A 1749 1678 108.15      
7 A 1729 1659 30.57      
8 A 1504 1443 1.31      
9 A 1372 1316 5.80      
10 A 1310 1257 38.31      
11 A 1081 1037 22.68      
12 A 990 950 20.81      
13 A 978 938 16.47      
14 A 825 791 76.15      
15 A 682 655 0.15      
16 A 468 449 48.29      
17 A 450 432 335.66      
18 A 288 276 103.55      

Unscaled Zero Point Vibrational Energy (zpe) 15143.4 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 14530.1 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 CCD/6-31G
ABC
1.86880 0.32544 0.27817

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.267 -0.200 0.013
C2 0.074 0.440 -0.002
N3 -1.196 -0.173 -0.056
H4 1.348 -1.291 0.025
H5 2.201 0.360 -0.003
H6 0.032 1.533 -0.022
H7 -1.253 -1.176 0.060
H8 -2.001 0.348 0.260

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35422.46401.09371.08962.12862.70293.3226
C21.35421.41042.14892.12911.09432.09142.0927
N32.46401.41042.77943.43912.10181.01141.0093
H41.09372.14892.77941.85913.11562.60343.7352
H51.08962.12913.43911.85912.46623.78114.2102
H62.12861.09432.10183.11562.46622.99932.3693
H72.70292.09141.01142.60343.78112.99931.7094
H83.32262.09271.00933.73524.21022.36931.7094

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.049 C1 C2 H6 120.395
C2 C1 H4 122.414 C2 C1 H5 120.823
C2 N3 H7 118.508 C2 N3 H8 118.792
N3 C2 H6 113.491 H4 C1 H5 116.755
H7 N3 H8 115.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability