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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-94.416038
Energy at 298.15K-94.418943
HF Energy-94.017982
Nuclear repulsion energy32.789696
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 QCISD(T)/cc-pVTZ
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' 3602 3417        
2 A' 3453 3275        
3 A' 2911 2761        
4 A' 1686 1600        
5 A' 1423 1350        
6 A' 1400 1328        
7 A' 1065 1010        
8 A" 1156 1097        
9 A" 785 745        

Unscaled Zero Point Vibrational Energy (zpe) 8740.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8291.2 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 QCISD(T)/cc-pVTZ
ABC
6.79409 1.12642 0.96623

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.527 0.000
H3 -1.007 1.083 0.000
H4 -0.758 -1.124 0.000
H5 0.944 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31811.10902.08432.0141
N21.31811.93301.01571.0095
H31.10901.93302.22122.8684
H42.08431.01572.22121.7055
H52.01411.00952.86841.7055

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.029 C1 N2 H5 119.240
N2 C1 H3 105.252 H4 N2 H5 114.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability