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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-132.373998
Energy at 298.15K-132.376558
HF Energy-131.907058
Nuclear repulsion energy59.322388
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 CCSD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3510 3510 10.82      
2 A' 3197 3197 5.02      
3 A' 2120 2120 295.01      
4 A' 1462 1462 2.33      
5 A' 1153 1153 31.28      
6 A' 1072 1072 173.45      
7 A' 727 727 88.46      
8 A' 462 462 20.15      
9 A" 3295 3295 0.02      
10 A" 1015 1015 0.03      
11 A" 931 931 50.70      
12 A" 413 413 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 9678.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9678.3 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 CCSD/6-311G**
ABC
6.60391 0.32044 0.31453

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.002 -1.257 0.000
C2 0.000 0.060 0.000
N3 -0.113 1.288 0.000
H4 0.006 -1.800 0.937
H5 0.006 -1.800 -0.937
H6 0.788 1.767 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31732.54711.08291.08293.1261
C21.31731.23262.08262.08261.8805
N32.54711.23263.22853.22851.0209
H41.08292.08263.22851.87443.7703
H51.08292.08263.22851.87443.7703
H63.12611.88051.02093.77033.7703

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 174.674 C2 C1 H4 120.064
C2 C1 H5 120.064 C2 N3 H6 112.793
H4 C1 H5 119.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability