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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-23.964579
Energy at 298.15K-23.969969
HF Energy-23.540472
Nuclear repulsion energy40.613091
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/CEP-121G*
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 3656 3483 6.03      
2 A 3540 3373 5.45      
3 A 3296 3141 14.55      
4 A 3209 3058 11.12      
5 A 3182 3032 7.40      
6 A 1722 1640 99.02      
7 A 1680 1601 47.35      
8 A 1467 1397 2.16      
9 A 1335 1272 10.54      
10 A 1305 1244 27.59      
11 A 1083 1032 9.24      
12 A 977 931 36.88      
13 A 958 913 8.73      
14 A 805 767 227.42      
15 A 696 663 149.71      
16 A 640 610 48.71      
17 A 462 440 3.52      
18 A 330 315 52.19      

Unscaled Zero Point Vibrational Energy (zpe) 15171.0 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 14454.9 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/CEP-121G*
ABC
1.83173 0.32849 0.28171

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.259 -0.202 0.016
C2 0.069 0.442 0.003
N3 -1.202 -0.172 -0.102
H4 1.324 -1.288 0.026
H5 2.183 0.364 0.001
H6 0.032 1.531 -0.022
H7 -1.177 -1.155 0.158
H8 -1.915 0.313 0.437

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35272.46391.08771.08362.12322.61883.2422
C21.35271.41612.13732.11461.08912.03202.0352
N32.46391.41612.76473.42842.10451.01781.0166
H41.08772.13732.76471.86173.10072.50743.6359
H51.08362.11463.42841.86172.44653.68994.1208
H62.12321.08912.10453.10072.44652.95092.3421
H72.61882.03201.01782.50743.68992.95091.6667
H83.24222.03521.01663.63594.12082.34211.6667

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.694 C1 C2 H6 120.416
C2 C1 H4 121.907 C2 C1 H5 120.031
C2 N3 H7 112.170 C2 N3 H8 112.527
N3 C2 H6 113.645 H4 C1 H5 118.054
H7 N3 H8 110.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability