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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-130.372475
Energy at 298.15K-130.374862
HF Energy-130.174710
Nuclear repulsion energy57.872548
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/STO-3G
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' 3538 3145 2.32      
2 A' 3457 3073 39.81      
3 A' 2167 1926 27.85      
4 A' 1599 1422 0.52      
5 A' 1203 1069 98.66      
6 A' 1144 1017 20.46      
7 A' 813 723 40.42      
8 A' 424 377 15.99      
9 A" 3609 3208 3.08      
10 A" 1109 986 0.30      
11 A" 1019 906 24.54      
12 A" 377 335 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 10229.6 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9093.1 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=FULL/STO-3G
ABC
6.20478 0.30603 0.30137

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.780 -1.013 0.000
C2 0.000 0.062 0.000
N3 -0.923 0.955 0.000
H4 1.126 -1.457 0.941
H5 1.126 -1.457 -0.941
H6 -0.472 1.930 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.32842.60281.09631.09633.1979
C21.32841.28432.11222.11221.9262
N32.60281.28433.30203.30201.0741
H41.09632.11223.30201.88153.8612
H51.09632.11223.30201.88153.8612
H63.19791.92621.07413.86123.8612

picture of Ethenimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 170.020 C2 C1 H4 120.877
C2 C1 H5 120.877 C2 N3 H6 109.198
H4 C1 H5 118.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability