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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-132.616815
Energy at 298.15K-132.612240
HF Energy-131.871264
Nuclear repulsion energy60.107607
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 HF/6-31G*
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' 3730 3515 29.58      
2 A' 3361 3167 5.56      
3 A' 2271 2140 527.07      
4 A' 1590 1498 0.57      
5 A' 1262 1189 43.33      
6 A' 1142 1076 214.29      
7 A' 860 810 112.75      
8 A' 519 489 25.95      
9 A" 3452 3253 0.05      
10 A" 1113 1049 1.29      
11 A" 987 930 73.58      
12 A" 461 434 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 10373.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9774.0 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=FULL/6-31G*
ABC
6.73180 0.31874 0.31278

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.181 -1.247 0.000
C2 0.000 0.057 0.000
N3 -0.300 1.258 0.000
H4 0.262 -1.788 0.933
H5 0.262 -1.788 -0.933
H6 0.490 1.908 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31652.54991.08201.08203.1697
C21.31651.23712.08442.08441.9144
N32.54991.23713.23453.23451.0235
H41.08202.08443.23451.86683.8186
H51.08202.08443.23451.86683.8186
H63.16971.91441.02353.81863.8186

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 176.483 C2 C1 H4 120.260
C2 C1 H5 120.260 C2 N3 H6 115.088
H4 C1 H5 119.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability