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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP3=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-132.334119
Energy at 298.15K-132.336687
HF Energy-131.878443
Nuclear repulsion energy59.466302
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=FULL/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' 3596 3596 8.46      
2 A' 3287 3287 5.39      
3 A' 2177 2177 274.65      
4 A' 1509 1509 0.87      
5 A' 1190 1190 31.47      
6 A' 1087 1087 185.59      
7 A' 743 743 87.99      
8 A' 457 457 19.91      
9 A" 3388 3388 0.01      
10 A" 1041 1041 0.03      
11 A" 955 955 55.88      
12 A" 415 415 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 9921.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9921.8 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 MP3=FULL/6-31G**
ABC
6.73670 0.32150 0.31561

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 -1.255 0.000
C2 0.000 0.058 0.000
N3 -0.139 1.282 0.000
H4 0.044 -1.796 0.929
H5 0.044 -1.796 -0.929
H6 0.739 1.794 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31302.54211.07561.07563.1317
C21.31301.23192.07422.07421.8869
N32.54211.23193.22033.22031.0161
H41.07562.07423.22031.85883.7729
H51.07562.07423.22031.85883.7729
H63.13171.88691.01613.77293.7729

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 174.586 C2 C1 H4 120.215
C2 C1 H5 120.215 C2 N3 H6 113.797
H4 C1 H5 119.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability