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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CISD/daug-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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-94.376614
Energy at 298.15K 
HF Energy-94.020941
Nuclear repulsion energy33.051814
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/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CISD/daug-cc-pVTZ
ABC
6.92137 1.14376 0.98156

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.523 0.000
H3 -0.994 1.089 0.000
H4 -0.757 -1.109 0.000
H5 0.936 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30681.09962.06232.0005
N21.30681.92731.00741.0027
H31.09961.92732.21032.8556
H42.06231.00742.21031.6954
H52.00051.00272.85561.6954

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.537 C1 N2 H5 119.460
N2 C1 H3 106.118 H4 N2 H5 115.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability