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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-94.251266
Energy at 298.15K-94.254185
HF Energy-93.973747
Nuclear repulsion energy32.786494
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 CISD/6-31G*
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' 3674 3402 18.19      
2 A' 3538 3276 0.50      
3 A' 2987 2766 138.29      
4 A' 1772 1641 22.47      
5 A' 1481 1371 19.66      
6 A' 1456 1348 22.61      
7 A' 1105 1023 19.79      
8 A" 1186 1098 10.86      
9 A" 809 749 222.33      

Unscaled Zero Point Vibrational Energy (zpe) 9004.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8336.2 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 CISD/6-31G*
ABC
6.81839 1.12571 0.96619

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.792 0.000
N2 0.063 -0.525 0.000
H3 -1.008 1.083 0.000
H4 -0.751 -1.136 0.000
H5 0.945 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31701.10932.09202.0146
N21.31701.93191.01691.0114
H31.10931.93192.23362.8694
H42.09201.01692.23361.6999
H52.01461.01142.86941.6999

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.890 C1 N2 H5 119.240
N2 C1 H3 105.226 H4 N2 H5 113.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability