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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-132.617257
Energy at 298.15K-132.619813
HF Energy-132.456526
Nuclear repulsion energy59.522052
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 B2PLYP=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' 3505 3505 8.94      
2 A' 3190 3190 5.51      
3 A' 2121 2121 325.80      
4 A' 1457 1457 5.41      
5 A' 1160 1160 28.26      
6 A' 1051 1051 226.26      
7 A' 694 694 107.06      
8 A' 479 479 23.18      
9 A" 3280 3280 0.04      
10 A" 1022 1022 0.61      
11 A" 918 918 62.13      
12 A" 423 423 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 9649.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9649.7 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 B2PLYP=FULL/6-311G*
ABC
6.79883 0.32236 0.31618

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.133 -1.246 0.000
C2 0.000 0.059 0.000
N3 -0.249 1.259 0.000
H4 0.196 -1.790 0.932
H5 0.196 -1.790 -0.932
H6 0.554 1.885 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31192.53421.08101.08103.1590
C21.31191.22572.08012.08011.9079
N32.53421.22573.21953.21951.0180
H41.08102.08013.21951.86393.8081
H51.08102.08013.21951.86393.8081
H63.15901.90791.01803.80813.8081

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 174.090 C2 C1 H4 120.440
C2 C1 H5 120.440 C2 N3 H6 116.186
H4 C1 H5 119.113
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability