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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-132.377569
Energy at 298.15K-132.380129
HF Energy-131.889454
Nuclear repulsion energy59.467245
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 MP2/6-31G(2df,p)
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' 3553 3356 31.64      
2 A' 3244 3064 14.83      
3 A' 2139 2020 255.18      
4 A' 1445 1365 4.22      
5 A' 1155 1091 11.47      
6 A' 1012 956 215.34      
7 A' 702 663 85.78      
8 A' 492 465 25.69      
9 A" 3349 3163 3.23      
10 A" 1005 950 0.04      
11 A" 920 869 52.25      
12 A" 420 397 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 9718.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9179.1 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 MP2/6-31G(2df,p)
ABC
6.73611 0.32188 0.31577

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.126 -1.248 0.000
C2 0.000 0.057 0.000
N3 -0.242 1.264 0.000
H4 0.184 -1.786 0.934
H5 0.184 -1.786 -0.934
H6 0.576 1.870 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31162.53871.07911.07913.1508
C21.31161.23042.07432.07431.9021
N32.53871.23043.21743.21741.0184
H41.07912.07433.21741.86813.7935
H51.07912.07433.21741.86813.7935
H63.15081.90211.01843.79353.7935

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 174.133 C2 C1 H4 120.054
C2 C1 H5 120.054 C2 N3 H6 115.195
H4 C1 H5 119.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability