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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-132.297016
Energy at 298.15K-132.299652
HF Energy-131.900047
Nuclear repulsion energy59.752883
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/6-311G*
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' 3614 3358 16.44      
2 A' 3254 3023 6.76      
3 A' 2189 2034 381.22      
4 A' 1504 1398 2.95      
5 A' 1199 1114 40.11      
6 A' 1099 1021 207.49      
7 A' 763 709 107.65      
8 A' 493 458 25.33      
9 A" 3350 3113 0.05      
10 A" 1059 984 0.62      
11 A" 958 890 64.80      
12 A" 437 406 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 9958.6 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 9252.5 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/6-311G*
ABC
6.76605 0.32499 0.31881

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.068 -1.246 0.000
C2 0.000 0.060 0.000
N3 -0.039 1.280 0.000
H4 -0.091 -1.789 0.931
H5 -0.091 -1.789 -0.931
H6 0.866 1.734 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.30812.52661.07831.07833.1232
C21.30811.22082.07262.07261.8846
N32.52661.22083.20813.20811.0124
H41.07832.07263.20811.86273.7678
H51.07832.07263.20811.86273.7678
H63.12321.88461.01243.76783.7678

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 175.171 C2 C1 H4 120.261
C2 C1 H5 120.261 C2 N3 H6 114.791
H4 C1 H5 119.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability