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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-22.526268
Energy at 298.15K-22.528688
HF Energy-22.262411
Nuclear repulsion energy30.628653
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/CEP-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' 3467 3350 7.84      
2 A' 3176 3069 1.23      
3 A' 2002 1935 223.23      
4 A' 1462 1412 7.14      
5 A' 1088 1052 1.68      
6 A' 969 936 375.97      
7 A' 688 665 162.41      
8 A' 411 397 16.94      
9 A" 3288 3177 4.31      
10 A" 1027 993 0.03      
11 A" 910 879 75.97      
12 A" 379 366 3.16      

Unscaled Zero Point Vibrational Energy (zpe) 9433.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9115.3 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/CEP-31G
ABC
6.65536 0.29574 0.29007

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.684 -1.123 0.000
C2 0.000 0.071 0.000
N3 -0.802 1.066 0.000
H4 0.971 -1.592 0.951
H5 0.971 -1.592 -0.951
H6 -0.426 2.031 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.37602.64591.09861.09863.3438
C21.37601.27832.14812.14812.0059
N32.64591.27833.33413.33411.0362
H41.09862.14813.33411.90183.9983
H51.09862.14813.33411.90183.9983
H63.34382.00591.03623.99833.9983

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 170.903 C2 C1 H4 120.042
C2 C1 H5 120.042 C2 N3 H6 119.788
H4 C1 H5 119.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability