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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-133.668861
Energy at 298.15K-133.674291
HF Energy-133.124927
Nuclear repulsion energy71.625341
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/Def2TZVPP
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 3706 3527 20.95      
2 A 3591 3417 16.35      
3 A 3306 3146 6.21      
4 A 3214 3058 5.79      
5 A 3196 3041 5.76      
6 A 1717 1634 131.67      
7 A 1651 1571 22.13      
8 A 1463 1392 2.27      
9 A 1340 1275 8.83      
10 A 1298 1235 36.18      
11 A 1082 1030 14.28      
12 A 1005 957 29.01      
13 A 965 918 2.90      
14 A 809 770 62.19      
15 A 727 692 40.06      
16 A 617 587 247.59      
17 A 464 441 3.99      
18 A 350 333 46.17      

Unscaled Zero Point Vibrational Energy (zpe) 15250.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 14510.4 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/Def2TZVPP
ABC
1.88940 0.33561 0.28756

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.248 -0.199 0.017
C2 0.069 0.433 -0.001
N3 -1.187 -0.168 -0.092
H4 1.318 -1.278 0.026
H5 2.166 0.365 0.001
H6 0.032 1.515 -0.019
H7 -1.190 -1.151 0.131
H8 -1.916 0.319 0.403

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33752.43681.08151.07752.10132.61923.2283
C21.33751.39452.11862.09811.08302.02732.0279
N32.43681.39452.74233.39562.07911.00831.0066
H41.08152.11862.74231.84873.07512.51323.6263
H51.07752.09813.39561.84872.42383.68434.1011
H62.10131.08302.07913.07512.42382.93662.3237
H72.61922.02731.00832.51323.68432.93661.6624
H83.22832.02791.00663.62634.10112.32371.6624

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.225 C1 C2 H6 120.116
C2 C1 H4 121.923 C2 C1 H5 120.252
C2 N3 H7 114.108 C2 N3 H8 114.290
N3 C2 H6 113.516 H4 C1 H5 117.811
H7 N3 H8 111.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability