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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.397740
Energy at 298.15K-94.400655
HF Energy-94.017988
Nuclear repulsion energy32.898771
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 CCSD/6-311+G(3df,2p)
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' 3646 3439 31.56      
2 A' 3508 3309 0.03      
3 A' 2953 2785 94.28      
4 A' 1716 1618 26.48      
5 A' 1448 1365 22.08      
6 A' 1417 1336 16.85      
7 A' 1084 1022 18.53      
8 A" 1159 1093 10.61      
9 A" 799 753 155.59      

Unscaled Zero Point Vibrational Energy (zpe) 8864.4 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 8360.0 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 CCSD/6-311+G(3df,2p)
ABC
6.84558 1.13427 0.97304

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.787 0.000
N2 0.063 -0.525 0.000
H3 -1.001 1.090 0.000
H4 -0.759 -1.118 0.000
H5 0.941 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31201.10602.07462.0098
N21.31201.93401.01361.0082
H31.10601.93402.22112.8682
H42.07461.01362.22111.7029
H52.00981.00822.86821.7029

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.780 C1 N2 H5 119.466
N2 C1 H3 105.916 H4 N2 H5 114.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability