return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at G2
 hartrees
Energy at 0K-133.691284
Energy at 298.15K-133.697112
HF Energy-133.061958
Nuclear repulsion energy71.996904
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 HF/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 3874 3650 10.76      
2 A 3775 3557 10.61      
3 A 3422 3224 23.55      
4 A 3359 3165 12.45      
5 A 3331 3138 12.42      
6 A 1888 1779 147.79      
7 A 1825 1719 31.81      
8 A 1593 1501 2.25      
9 A 1455 1371 3.83      
10 A 1401 1320 41.14      
11 A 1167 1100 9.51      
12 A 1124 1059 20.96      
13 A 1044 984 6.40      
14 A 963 908 94.93      
15 A 830 782 153.99      
16 A 694 654 209.20      
17 A 502 473 4.81      
18 A 344 324 63.78      

Unscaled Zero Point Vibrational Energy (zpe) 16295.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 15353.4 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/6-31G*
ABC
1.86600 0.33356 0.28601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.249 -0.199 0.018
C2 0.069 0.436 -0.001
N3 -1.190 -0.168 -0.097
H4 1.318 -1.282 0.028
H5 2.174 0.361 0.000
H6 0.030 1.523 -0.020
H7 -1.180 -1.156 0.136
H8 -1.913 0.309 0.429

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33992.44181.08561.08172.10952.61273.2288
C21.33991.39972.12482.10611.08762.02772.0321
N32.44181.39972.74803.40662.08651.01521.0137
H41.08562.12482.74801.85313.08702.50383.6247
H51.08172.10613.40661.85312.43773.68314.1097
H62.10951.08762.08653.08702.43772.94332.3350
H72.61272.02771.01522.50383.68312.94331.6645
H83.22882.03211.01373.62474.10972.33501.6645

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.641 C1 C2 H6 120.009
C2 C1 H4 122.140 C2 C1 H5 120.557
C2 N3 H7 114.160 C2 N3 H8 114.080
N3 C2 H6 113.264 H4 C1 H5 117.287
H7 N3 H8 110.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability