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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-132.317874
Energy at 298.15K-132.320409
HF Energy-131.877831
Nuclear repulsion energy59.292171
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/6-31G**
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' 3572 3337 15.19      
2 A' 3277 3062 9.03      
3 A' 2143 2002 241.29      
4 A' 1487 1389 2.51      
5 A' 1166 1090 17.39      
6 A' 1035 967 217.42      
7 A' 703 657 95.62      
8 A' 461 431 23.78      
9 A" 3383 3161 0.55      
10 A" 1025 958 0.12      
11 A" 931 870 57.05      
12 A" 413 386 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 9798.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9155.2 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/6-31G**
ABC
6.75025 0.31950 0.31357

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.165 -1.248 0.000
C2 0.000 0.057 0.000
N3 -0.284 1.261 0.000
H4 0.240 -1.784 0.931
H5 0.240 -1.784 -0.931
H6 0.518 1.889 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.31612.54911.07661.07663.1570
C21.31611.23662.07712.07711.9032
N32.54911.23663.22673.22671.0184
H41.07662.07713.22671.86213.7988
H51.07662.07713.22671.86213.7988
H63.15701.90321.01843.79883.7988

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 173.920 C2 C1 H4 120.139
C2 C1 H5 120.139 C2 N3 H6 114.786
H4 C1 H5 119.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability