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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-131.565541
Energy at 298.15K-131.570920
HF Energy-131.391284
Nuclear repulsion energy69.739024
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/STO-3G
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 3821 3396 4.74      
2 A 3627 3224 0.68      
3 A 3625 3222 4.25      
4 A 3518 3127 1.70      
5 A 3465 3080 14.10      
6 A 1891 1681 8.27      
7 A 1829 1626 19.88      
8 A 1606 1428 5.77      
9 A 1437 1278 5.35      
10 A 1423 1265 1.39      
11 A 1183 1052 8.22      
12 A 1117 993 12.53      
13 A 1055 938 24.05      
14 A 954 848 103.71      
15 A 927 824 27.83      
16 A 687 610 25.21      
17 A 470 418 3.93      
18 A 330 294 49.91      

Unscaled Zero Point Vibrational Energy (zpe) 16481.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 14650.7 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/STO-3G
ABC
1.72664 0.32091 0.27578

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.259 -0.212 0.017
C2 0.087 0.458 -0.002
N3 -1.235 -0.168 -0.130
H4 1.293 -1.308 0.026
H5 2.215 0.323 0.017
H6 0.059 1.560 -0.018
H7 -1.137 -1.164 0.204
H8 -1.863 0.285 0.587

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35022.49941.09711.09532.14022.58573.2123
C21.35021.46872.13902.13231.10252.04252.0440
N32.49941.46872.77823.48832.16191.05481.0551
H41.09712.13902.77821.87403.12282.44153.5797
H51.09532.13233.48831.87402.48563.67234.1175
H62.14021.10252.16193.12282.48562.98342.3843
H72.58572.04251.05482.44153.67232.98341.6653
H83.21232.04401.05513.57974.11752.38431.6653

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 124.860 C1 C2 H6 121.197
C2 C1 H4 121.517 C2 C1 H5 121.012
C2 N3 H7 106.928 C2 N3 H8 107.031
N3 C2 H6 113.695 H4 C1 H5 117.469
H7 N3 H8 104.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability