return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-133.310155
Energy at 298.15K-133.315190
HF Energy-133.030862
Nuclear repulsion energy70.209481
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/SDD
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 3761 3631 22.92      
2 A 3616 3491 32.66      
3 A 3278 3164 29.31      
4 A 3192 3081 13.37      
5 A 3154 3045 10.63      
6 A 1716 1656 111.31      
7 A 1667 1610 100.40      
8 A 1484 1432 3.04      
9 A 1346 1299 19.30      
10 A 1292 1247 55.45      
11 A 1053 1016 30.51      
12 A 969 935 24.88      
13 A 954 921 33.51      
14 A 708 683 106.27      
15 A 664 641 0.13      
16 A 452 436 0.57      
17 A 398 384 181.08      
18 A 249 240 276.89      

Unscaled Zero Point Vibrational Energy (zpe) 14976.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 14456.6 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 MP2/SDD
ABC
1.85665 0.32002 0.27343

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.283 -0.202 0.009
C2 0.071 0.442 0.001
N3 -1.202 -0.177 -0.040
H4 1.364 -1.293 0.016
H5 2.207 0.376 -0.005
H6 0.028 1.536 -0.015
H7 -1.272 -1.185 0.049
H8 -2.032 0.363 0.173

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.37292.48551.09421.09042.14342.73773.3669
C21.37291.41602.16472.13781.09412.11052.1114
N32.48551.41602.79923.45412.10861.01481.0127
H41.09422.16472.79921.87003.12852.63863.7820
H51.09042.13783.45411.87002.46863.81384.2434
H62.14341.09412.10863.12852.46863.01622.3782
H72.73772.11051.01482.63863.81383.01621.7292
H83.36692.11141.01273.78204.24342.37821.7292

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.052 C1 C2 H6 120.225
C2 C1 H4 122.268 C2 C1 H5 119.988
C2 N3 H7 119.599 C2 N3 H8 119.858
N3 C2 H6 113.679 H4 C1 H5 117.740
H7 N3 H8 117.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability