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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/6-31G(2df,p)

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(T)/6-31G(2df,p)
 hartrees
Energy at 0K-94.365198
Energy at 298.15K-94.368104
HF Energy-93.990154
Nuclear repulsion energy32.738434
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(T)/6-31G(2df,p)
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' 3629 3629        
2 A' 3485 3485        
3 A' 2944 2944        
4 A' 1698 1698        
5 A' 1430 1430        
6 A' 1411 1411        
7 A' 1067 1067        
8 A" 1162 1162        
9 A" 792 792        

Unscaled Zero Point Vibrational Energy (zpe) 8809.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8809.1 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 CCSD(T)/6-31G(2df,p)
ABC
6.78939 1.12222 0.96304

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.794 0.000
N2 0.063 -0.526 0.000
H3 -1.012 1.078 0.000
H4 -0.751 -1.135 0.000
H5 0.944 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32021.11242.09362.0179
N21.32021.93141.01661.0109
H31.11241.93142.22822.8700
H42.09361.01662.22821.6995
H52.01791.01092.87001.6995

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.773 C1 N2 H5 119.319
N2 C1 H3 104.795 H4 N2 H5 113.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability