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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-132.105068
Energy at 298.15K-132.107561
HF Energy-131.820799
Nuclear repulsion energy58.036365
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/LANL2DZ
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' 3484 3356 17.86      
2 A' 3175 3057 5.53      
3 A' 2036 1960 258.76      
4 A' 1473 1418 12.26      
5 A' 1099 1059 1.48      
6 A' 944 909 383.21      
7 A' 736 709 161.83      
8 A' 445 429 29.41      
9 A" 3288 3167 1.31      
10 A" 1041 1003 0.19      
11 A" 923 889 76.99      
12 A" 402 387 2.77      

Unscaled Zero Point Vibrational Energy (zpe) 9522.2 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9170.8 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/LANL2DZ
ABC
6.89305 0.30461 0.29857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.511 -1.186 0.000
C2 0.000 0.060 0.000
N3 -0.626 1.156 0.000
H4 0.722 -1.698 0.941
H5 0.722 -1.698 -0.941
H6 -0.133 2.061 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.34702.60371.09141.09143.3108
C21.34701.26212.12062.12062.0057
N32.60371.26213.29363.29361.0304
H41.09142.12063.29361.88103.9686
H51.09142.12063.29361.88103.9686
H63.31082.00571.03043.96863.9686

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 172.596 C2 C1 H4 120.485
C2 C1 H5 120.485 C2 N3 H6 121.747
H4 C1 H5 119.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability