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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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)=FULL/Def2TZVPP
 hartrees
Energy at 0K-94.457334
Energy at 298.15K-94.460239
HF Energy-94.022232
Nuclear repulsion energy32.860650
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)=FULL/Def2TZVPP
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' 3604 3604        
2 A' 3456 3456        
3 A' 2923 2923        
4 A' 1691 1691        
5 A' 1425 1425        
6 A' 1401 1401        
7 A' 1068 1068        
8 A" 1158 1158        
9 A" 790 790        

Unscaled Zero Point Vibrational Energy (zpe) 8757.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8757.7 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)=FULL/Def2TZVPP
ABC
6.83245 1.13105 0.97040

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.526 0.000
H3 -1.002 1.085 0.000
H4 -0.758 -1.121 0.000
H5 0.942 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31491.10542.07922.0108
N21.31491.93101.01421.0081
H31.10541.93102.21952.8649
H42.07921.01422.21951.7031
H52.01081.00812.86491.7031

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.948 C1 N2 H5 119.317
N2 C1 H3 105.523 H4 N2 H5 114.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability