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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-132.438922
Energy at 298.15K-132.441465
HF Energy-131.924138
Nuclear repulsion energy59.495039
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 MP2/cc-pVTZ
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' 3523 3345 33.24      
2 A' 3216 3054 12.33      
3 A' 2107 2001 309.43      
4 A' 1443 1370 4.86      
5 A' 1146 1089 11.74      
6 A' 1010 959 223.51      
7 A' 695 660 92.88      
8 A' 480 456 25.12      
9 A" 3318 3150 2.54      
10 A" 1000 949 0.09      
11 A" 906 860 50.26      
12 A" 412 391 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 9628.4 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 9142.2 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/cc-pVTZ
ABC
6.72281 0.32214 0.31601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.163 -1.245 0.000
C2 0.000 0.059 0.000
N3 -0.282 1.255 0.000
H4 0.238 -1.775 0.935
H5 0.238 -1.775 -0.935
H6 0.518 1.884 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31352.53871.07731.07733.1485
C21.31351.22892.07182.07181.8972
N32.53871.22893.21293.21291.0173
H41.07732.07183.21291.86973.7865
H51.07732.07183.21291.86973.7865
H63.14851.89721.01733.78653.7865

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 173.873 C2 C1 H4 119.797
C2 C1 H5 119.797 C2 N3 H6 114.937
H4 C1 H5 120.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability