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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CBS-Q
 hartrees
Energy at 0K-133.692766
Energy at 298.15K-133.698584
HF Energy-133.060385
Nuclear repulsion energy71.928220
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 CBS-Q
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 3888 3888 10.45      
2 A 3789 3789 9.92      
3 A 3408 3408 22.59      
4 A 3345 3345 11.59      
5 A 3315 3315 11.75      
6 A 1886 1886 150.96      
7 A 1828 1828 31.23      
8 A 1580 1580 1.94      
9 A 1445 1445 4.55      
10 A 1396 1396 40.88      
11 A 1162 1162 11.77      
12 A 1116 1116 21.43      
13 A 1037 1037 6.44      
14 A 944 944 87.47      
15 A 820 820 134.89      
16 A 686 686 230.30      
17 A 499 499 4.90      
18 A 348 348 66.46      

Unscaled Zero Point Vibrational Energy (zpe) 16244.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16244.6 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 CBS-Q
ABC
1.86276 0.33138 0.28426

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.240 -0.198 0.019
C2 0.073 0.427 -0.007
N3 -1.186 -0.164 -0.088
H4 1.316 -1.274 0.027
H5 2.160 0.361 0.009
H6 0.039 1.506 -0.020
H7 -1.196 -1.140 0.115
H8 -1.898 0.317 0.416

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.32382.42941.07951.07592.08482.61443.2052
C21.32381.39372.10722.08771.07952.02022.0197
N32.42941.39372.74063.38862.07190.99690.9961
H41.07952.10722.74061.84013.05992.51803.6079
H51.07592.08773.38861.84012.41053.67814.0789
H62.08481.07952.07193.05992.41052.92262.3144
H72.61442.02020.99692.51803.67812.92261.6443
H83.20522.01970.99613.60794.07892.31441.6443

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.737 C1 C2 H6 119.989
C2 C1 H4 122.185 C2 C1 H5 120.560
C2 N3 H7 114.333 C2 N3 H8 114.342
N3 C2 H6 113.195 H4 C1 H5 117.239
H7 N3 H8 111.188
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability