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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-185.644470
Energy at 298.15K 
HF Energy-184.916107
Nuclear repulsion energy72.271206
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)/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVQZ
ABC
2.70243 0.43220 0.37340

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.117 0.222 0.005
N2 -0.145 -0.508 0.004
N3 1.017 0.148 -0.042
H4 0.997 1.151 0.091
H5 1.836 -0.403 0.139

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21502.13532.31083.0206
N21.21501.33542.01651.9882
N32.13531.33541.01201.0035
H42.31082.01651.01201.7666
H53.02061.98821.00351.7666

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.621 N2 N3 H4 117.754
N2 N3 H5 115.718 H4 N3 H5 122.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability