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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-133.665152
Energy at 298.15K-133.670607
HF Energy-133.119711
Nuclear repulsion energy71.616084
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/cc-pVTZ
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 3697 3510 17.52      
2 A 3582 3401 14.14      
3 A 3303 3137 6.90      
4 A 3212 3050 6.26      
5 A 3194 3033 6.18      
6 A 1720 1633 122.78      
7 A 1650 1567 22.50      
8 A 1462 1388 2.10      
9 A 1338 1271 7.82      
10 A 1300 1234 32.86      
11 A 1083 1029 12.40      
12 A 1010 959 27.00      
13 A 965 916 2.23      
14 A 821 779 64.07      
15 A 737 700 57.14      
16 A 628 597 227.46      
17 A 464 440 3.98      
18 A 349 332 46.43      

Unscaled Zero Point Vibrational Energy (zpe) 15256.8 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 14486.4 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/cc-pVTZ
ABC
1.88640 0.33555 0.28763

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.247 -0.199 0.017
C2 0.068 0.433 -0.001
N3 -1.185 -0.169 -0.093
H4 1.310 -1.279 0.022
H5 2.162 0.368 0.005
H6 0.035 1.515 -0.013
H7 -1.185 -1.148 0.149
H8 -1.914 0.323 0.397

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33792.43511.08101.07702.09942.61393.2262
C21.33791.39342.11502.09531.08252.02262.0244
N32.43511.39342.73403.39192.08101.00831.0067
H41.08102.11502.73401.85393.07082.50243.6197
H51.07702.09533.39191.85392.41653.67754.0952
H62.09941.08252.08103.07082.41652.93332.3209
H72.61392.02261.00832.50243.67752.93331.6601
H83.22622.02441.00673.61974.09522.32091.6601

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.123 C1 C2 H6 119.944
C2 C1 H4 121.574 C2 C1 H5 119.985
C2 N3 H7 113.771 C2 N3 H8 114.051
N3 C2 H6 113.801 H4 C1 H5 118.428
H7 N3 H8 110.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability