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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-132.499066
Energy at 298.15K-132.501685
HF Energy-131.925289
Nuclear repulsion energy59.913290
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 MP3=FULL/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' 3570 3330 26.87      
2 A' 3248 3029 9.36      
3 A' 2164 2019 371.74      
4 A' 1484 1384 2.77      
5 A' 1184 1104 22.33      
6 A' 1060 989 201.07      
7 A' 767 716 88.58      
8 A' 492 459 22.91      
9 A" 3325 3101 1.05      
10 A" 1027 958 0.05      
11 A" 937 873 51.11      
12 A" 424 396 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 9841.4 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 9178.0 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 MP3=FULL/cc-pVTZ
ABC
6.78236 0.32681 0.32062

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.010 -1.246 0.000
C2 0.000 0.059 0.000
N3 -0.101 1.273 0.000
H4 -0.005 -1.781 0.929
H5 -0.005 -1.781 -0.929
H6 0.781 1.769 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.30452.52081.07231.07233.1166
C21.30451.21882.06092.06091.8799
N32.52081.21883.19373.19371.0120
H41.07232.06093.19371.85853.7524
H51.07232.06093.19371.85853.7524
H63.11661.87991.01203.75243.7524

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 174.784 C2 C1 H4 119.924
C2 C1 H5 119.924 C2 N3 H6 114.535
H4 C1 H5 120.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability