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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-132.456883
Energy at 298.15K-132.459465
HF Energy-131.929902
Nuclear repulsion energy59.711578
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/Def2TZVPP
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' 3562 3562 28.79      
2 A' 3226 3226 9.12      
3 A' 2144 2144 380.15      
4 A' 1473 1473 2.55      
5 A' 1175 1175 22.78      
6 A' 1063 1063 198.44      
7 A' 732 732 88.54      
8 A' 481 481 21.41      
9 A" 3323 3323 1.10      
10 A" 1021 1021 0.08      
11 A" 929 929 52.14      
12 A" 420 420 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 9774.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9774.1 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 MP3/Def2TZVPP
ABC
6.73448 0.32455 0.31839

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.009 -1.250 0.000
C2 0.000 0.060 0.000
N3 -0.122 1.276 0.000
H4 0.022 -1.787 0.933
H5 0.022 -1.787 -0.933
H6 0.755 1.785 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31042.52971.07641.07643.1256
C21.31041.22212.06942.06941.8829
N32.52971.22213.20523.20521.0137
H41.07642.06943.20521.86593.7638
H51.07642.06943.20521.86593.7638
H63.12561.88291.01373.76383.7638

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 174.670 C2 C1 H4 119.914
C2 C1 H5 119.914 C2 N3 H6 114.421
H4 C1 H5 120.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability