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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-133.491284
Energy at 298.15K-133.496755
HF Energy-133.060805
Nuclear repulsion energy71.353100
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=FULL/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 3680 3467 10.28      
2 A 3567 3361 9.29      
3 A 3328 3135 10.29      
4 A 3235 3048 6.50      
5 A 3223 3037 10.25      
6 A 1761 1659 100.41      
7 A 1705 1606 28.35      
8 A 1497 1411 1.53      
9 A 1372 1292 6.57      
10 A 1328 1251 25.89      
11 A 1107 1043 9.51      
12 A 1015 956 26.97      
13 A 984 927 1.55      
14 A 802 755 63.60      
15 A 779 734 187.81      
16 A 660 621 162.43      
17 A 473 446 3.86      
18 A 350 329 55.95      

Unscaled Zero Point Vibrational Energy (zpe) 15431.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 14539.1 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 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 126.053 C1 C2 H6 120.326
C2 C1 H4 121.987 C2 C1 H5 120.474
C2 N3 H7 113.243 C2 N3 H8 113.748
N3 C2 H6 113.452 H4 C1 H5 117.523
H7 N3 H8 110.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability