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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-94.345222
Energy at 298.15K-94.348155
HF Energy-93.999420
Nuclear repulsion energy32.907416
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 MP3=FULL/6-311G*
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' 3689 3689 19.80      
2 A' 3545 3545 0.56      
3 A' 2966 2966 124.94      
4 A' 1790 1790 25.19      
5 A' 1487 1487 15.48      
6 A' 1454 1454 23.93      
7 A' 1113 1113 20.09      
8 A" 1190 1190 14.08      
9 A" 833 833 204.16      

Unscaled Zero Point Vibrational Energy (zpe) 9033.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9033.1 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 MP3=FULL/6-311G*
ABC
6.82727 1.13592 0.97389

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.524 0.000
H3 -1.007 1.081 0.000
H4 -0.754 -1.123 0.000
H5 0.941 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31171.10932.07792.0068
N21.31171.92861.01321.0069
H31.10931.92862.21772.8625
H42.07791.01322.21771.6987
H52.00681.00692.86251.6987

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.217 C1 N2 H5 119.311
N2 C1 H3 105.315 H4 N2 H5 114.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability