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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-132.383825
Energy at 298.15K-132.386366
HF Energy-131.898781
Nuclear repulsion energy59.346248
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=FULL/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' 3539 3351 19.29      
2 A' 3214 3044 9.27      
3 A' 2121 2009 276.73      
4 A' 1459 1382 6.27      
5 A' 1151 1090 20.93      
6 A' 1034 979 244.11      
7 A' 677 641 113.72      
8 A' 477 451 27.10      
9 A" 3315 3140 0.81      
10 A" 1025 970 0.46      
11 A" 924 875 63.44      
12 A" 420 398 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 9677.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 9165.2 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=FULL/6-311G*
ABC
6.75477 0.32031 0.31419

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.177 -1.245 0.000
C2 0.000 0.059 0.000
N3 -0.295 1.254 0.000
H4 0.257 -1.784 0.935
H5 0.257 -1.784 -0.935
H6 0.489 1.904 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31682.54391.08151.08153.1646
C21.31681.23082.08252.08251.9081
N32.54391.23083.22613.22611.0181
H41.08152.08253.22611.86923.8112
H51.08152.08253.22611.86923.8112
H63.16461.90811.01813.81123.8112

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 173.855 C2 C1 H4 120.211
C2 C1 H5 120.211 C2 N3 H6 115.774
H4 C1 H5 119.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability