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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-132.102501
Energy at 298.15K-132.104991
HF Energy-131.807475
Nuclear repulsion energy58.547985
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' 3484 3310 9.17      
2 A' 3211 3051 6.04      
3 A' 2085 1981 217.06      
4 A' 1503 1428 6.94      
5 A' 1133 1077 3.93      
6 A' 991 942 370.48      
7 A' 777 738 125.52      
8 A' 412 392 19.06      
9 A" 3306 3141 0.43      
10 A" 1068 1014 0.39      
11 A" 940 893 77.61      
12 A" 383 364 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 9646.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9164.7 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 MP2=FULL/6-31G
ABC
7.00124 0.31040 0.30426

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 0.633 -1.110 0.000
C2 0.000 0.063 0.000
N3 -0.747 1.065 0.000
H4 0.905 -1.596 0.932
H5 0.905 -1.596 -0.932
H6 -0.373 2.020 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.33272.57641.08581.08583.2875
C21.33271.25062.10692.10691.9922
N32.57641.25063.26833.26831.0251
H41.08582.10693.26831.86433.9466
H51.08582.10693.26831.86433.9466
H63.28751.99221.02513.94663.9466

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 171.638 C2 C1 H4 120.849
C2 C1 H5 120.849 C2 N3 H6 121.884
H4 C1 H5 118.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability