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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-94.489914
Energy at 298.15K 
HF Energy-94.026484
Nuclear repulsion energy33.047244
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=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVQZ
ABC
6.90272 1.14499 0.98209

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ

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 -0.995 1.089 0.000
H4 -0.758 -1.111 0.000
H5 0.937 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30551.10122.06402.0010
N21.30551.92741.00971.0045
H31.10121.92742.21232.8578
H42.06401.00972.21231.6977
H52.00101.00452.85781.6977

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.643 C1 N2 H5 119.474
N2 C1 H3 106.116 H4 N2 H5 114.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability