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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-132.252551
Energy at 298.15K-132.255161
HF Energy-131.870564
Nuclear repulsion energy59.573625
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 CID/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' 3576 3303 13.97      
2 A' 3286 3035 7.16      
3 A' 2206 2038 333.61      
4 A' 1520 1404 1.48      
5 A' 1214 1121 35.82      
6 A' 1100 1016 201.43      
7 A' 784 724 102.12      
8 A' 474 437 22.18      
9 A" 3378 3120 0.04      
10 A" 1060 979 0.65      
11 A" 961 887 63.36      
12 A" 427 394 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9992.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 9229.9 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 CID/6-31G*
ABC
6.74338 0.32303 0.31701

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.064 -1.249 0.000
C2 0.000 0.058 0.000
N3 -0.044 1.285 0.000
H4 -0.086 -1.795 0.931
H5 -0.086 -1.795 -0.931
H6 0.865 1.741 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.30882.53421.07901.07903.1310
C21.30881.22762.07532.07531.8921
N32.53421.22763.21763.21761.0177
H41.07902.07533.21761.86123.7777
H51.07902.07533.21761.86123.7777
H63.13101.89211.01773.77773.7777

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 175.128 C2 C1 H4 120.408
C2 C1 H5 120.408 C2 N3 H6 114.532
H4 C1 H5 119.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability