return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-132.376315
Energy at 298.15K-132.378841
HF Energy-131.918455
Nuclear repulsion energy59.695996
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 MP3/TZVP
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' 3554 3323 16.14      
2 A' 3242 3032 6.69      
3 A' 2150 2011 358.87      
4 A' 1484 1388 2.32      
5 A' 1180 1103 23.26      
6 A' 1045 978 189.21      
7 A' 693 648 97.35      
8 A' 439 410 19.02      
9 A" 3338 3122 0.30      
10 A" 1021 955 0.04      
11 A" 941 880 56.73      
12 A" 411 384 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 9748.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 9116.9 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 MP3/TZVP
ABC
6.69845 0.32463 0.31858

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.135 -1.242 0.000
C2 0.000 0.060 0.000
N3 -0.256 1.257 0.000
H4 0.205 -1.777 0.932
H5 0.205 -1.777 -0.932
H6 0.572 1.847 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.30872.52901.07741.07743.1191
C21.30871.22392.07052.07051.8758
N32.52901.22393.20763.20761.0160
H41.07742.07053.20761.86423.7599
H51.07742.07053.20761.86423.7599
H63.11911.87581.01603.75993.7599

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 173.853 C2 C1 H4 120.085
C2 C1 H5 120.085 C2 N3 H6 113.412
H4 C1 H5 119.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability