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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-133.299876
Energy at 298.15K-133.305046
HF Energy-133.012526
Nuclear repulsion energy70.776499
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 MP2/6-31G
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 3764 3602 19.92      
2 A 3627 3470 24.69      
3 A 3285 3143 21.02      
4 A 3195 3057 8.52      
5 A 3179 3041 14.74      
6 A 1748 1673 99.57      
7 A 1710 1636 69.60      
8 A 1516 1451 2.19      
9 A 1380 1321 13.67      
10 A 1316 1259 43.95      
11 A 1081 1034 23.00      
12 A 999 955 27.39      
13 A 987 944 12.25      
14 A 789 755 87.75      
15 A 690 660 0.32      
16 A 467 447 1.28      
17 A 419 401 258.38      
18 A 271 260 212.85      

Unscaled Zero Point Vibrational Energy (zpe) 15211.2 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 14554.1 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 MP2/6-31G
ABC
1.88665 0.32567 0.27835

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.270 -0.199 0.011
C2 0.071 0.437 -0.001
N3 -1.192 -0.174 -0.044
H4 1.352 -1.286 0.019
H5 2.195 0.369 -0.004
H6 0.029 1.527 -0.016
H7 -1.260 -1.177 0.052
H8 -2.013 0.356 0.200

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35742.46261.09021.08592.12612.71243.3351
C21.35741.40342.14752.12601.09102.09252.0950
N32.46261.40342.77763.43102.09391.01031.0078
H41.09022.14752.77761.85703.10912.61453.7494
H51.08592.12603.43101.85702.45723.78574.2137
H62.12611.09102.09393.10912.45722.99642.3636
H72.71242.09251.01032.61453.78572.99641.7155
H83.33512.09501.00783.74944.21372.36361.7155

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.240 C1 C2 H6 120.145
C2 C1 H4 122.286 C2 C1 H5 120.544
C2 N3 H7 119.314 C2 N3 H8 119.765
N3 C2 H6 113.573 H4 C1 H5 117.164
H7 N3 H8 116.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability