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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-133.522091
Energy at 298.15K-133.527568
HF Energy-133.077521
Nuclear repulsion energy70.968703
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-pVDZ
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 3669 3495 9.39      
2 A 3556 3387 7.17      
3 A 3316 3158 8.83      
4 A 3216 3063 7.35      
5 A 3199 3047 8.39      
6 A 1732 1650 99.46      
7 A 1641 1563 22.26      
8 A 1451 1382 2.21      
9 A 1335 1271 8.93      
10 A 1305 1243 23.92      
11 A 1093 1041 8.92      
12 A 1006 958 25.08      
13 A 964 918 1.51      
14 A 802 764 60.61      
15 A 781 744 158.39      
16 A 652 621 128.14      
17 A 465 443 4.23      
18 A 353 336 49.41      

Unscaled Zero Point Vibrational Energy (zpe) 15266.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 14541.7 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-pVDZ
ABC
1.83942 0.33016 0.28335

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.256 -0.200 0.018
C2 0.065 0.436 -0.001
N3 -1.198 -0.169 -0.104
H4 1.322 -1.294 0.028
H5 2.184 0.374 0.002
H6 0.031 1.533 -0.017
H7 -1.173 -1.155 0.154
H8 -1.901 0.305 0.460

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35122.45741.09521.09142.12332.61373.2279
C21.35121.40392.13862.12041.09732.02202.0234
N32.45741.40392.76243.42702.10071.01981.0185
H41.09522.13862.76241.87743.10792.50193.6235
H51.09142.12043.42701.87742.44593.69214.1114
H62.12331.09732.10073.10792.44592.95012.3380
H72.61372.02201.01982.50193.69212.95011.6599
H83.22792.02341.01853.62354.11142.33801.6599

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.226 C1 C2 H6 119.911
C2 C1 H4 121.554 C2 C1 H5 120.107
C2 N3 H7 112.108 C2 N3 H8 112.309
N3 C2 H6 113.690 H4 C1 H5 118.325
H7 N3 H8 109.045
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability