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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP3=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-131.431510
Energy at 298.15K-131.434164
HF Energy-131.132518
Nuclear repulsion energy59.176062
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/3-21G
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' 3401 3401 3.74      
2 A' 3206 3206 3.85      
3 A' 2157 2157 205.88      
4 A' 1534 1534 5.47      
5 A' 1173 1173 4.58      
6 A' 1059 1059 353.87      
7 A' 819 819 117.53      
8 A' 486 486 27.41      
9 A" 3285 3285 0.38      
10 A" 1100 1100 0.57      
11 A" 977 977 62.84      
12 A" 438 438 1.00      

Unscaled Zero Point Vibrational Energy (zpe) 9816.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9816.7 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/3-21G
ABC
6.93774 0.31792 0.31177

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.127 -1.254 0.000
C2 0.000 0.057 0.000
N3 0.028 1.289 0.000
H4 -0.183 -1.810 0.928
H5 -0.183 -1.810 -0.928
H6 0.932 1.780 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31782.54771.08341.08343.2136
C21.31781.23162.09332.09331.9584
N32.54771.23163.24143.24141.0285
H41.08342.09333.24141.85693.8718
H51.08342.09333.24141.85693.8718
H63.21361.95841.02853.87183.8718

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 175.775 C2 C1 H4 121.021
C2 C1 H5 121.021 C2 N3 H6 119.844
H4 C1 H5 117.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability