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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-132.609019
Energy at 298.15K-132.614353
HF Energy-132.323805
Nuclear repulsion energy70.937036
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 MP2/3-21G
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 3665 3498 13.64      
2 A 3540 3379 17.87      
3 A 3286 3137 13.81      
4 A 3194 3049 1.09      
5 A 3186 3041 16.77      
6 A 1750 1671 58.52      
7 A 1698 1621 72.75      
8 A 1539 1469 2.74      
9 A 1390 1327 10.50      
10 A 1316 1256 36.96      
11 A 1081 1032 11.76      
12 A 1024 977 34.23      
13 A 996 951 6.54      
14 A 817 780 89.40      
15 A 704 672 0.23      
16 A 495 473 292.28      
17 A 478 456 4.86      
18 A 320 305 158.82      

Unscaled Zero Point Vibrational Energy (zpe) 15239.9 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 14546.5 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 MP2/3-21G
ABC
1.89584 0.32694 0.28012

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.265 -0.198 0.015
C2 0.072 0.433 -0.002
N3 -1.194 -0.170 -0.063
H4 1.345 -1.281 0.028
H5 2.188 0.366 -0.005
H6 0.035 1.520 -0.019
H7 -1.244 -1.175 0.073
H8 -1.986 0.354 0.288

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34882.46051.08631.08242.11262.69233.3088
C21.34881.40442.13482.11661.08792.07872.0808
N32.46051.40442.77343.42532.09051.01471.0123
H41.08632.13482.77341.85113.09242.59123.7200
H51.08242.11663.42531.85112.44223.76264.1847
H62.11261.08792.09053.09242.44222.98392.3541
H72.69232.07871.01472.59123.76262.98391.7127
H83.30882.08081.01233.72004.18472.35411.7127

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.676 C1 C2 H6 119.840
C2 C1 H4 122.128 C2 C1 H5 120.662
C2 N3 H7 117.563 C2 N3 H8 117.949
N3 C2 H6 113.419 H4 C1 H5 117.197
H7 N3 H8 115.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability