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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-185.373042
Energy at 298.15K-185.376681
HF Energy-184.820118
Nuclear repulsion energy71.418039
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/6-31G*
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 3683 3683        
2 A 3482 3482        
3 A 1617 1617        
4 A 1581 1581        
5 A 1259 1259        
6 A 1087 1087        
7 A 694 694        
8 A 616 616        
9 A 397 397        

Unscaled Zero Point Vibrational Energy (zpe) 7207.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7207.7 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/6-31G*
ABC
2.58619 0.42423 0.36620

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.125 0.227 0.007
N2 -0.147 -0.520 0.005
N3 1.029 0.151 -0.063
H4 0.988 1.153 0.135
H5 1.840 -0.390 0.214

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.23152.15692.31053.0363
N21.23151.35552.02532.0021
N32.15691.35551.02161.0138
H42.31052.02531.02161.7641
H53.03632.00211.01381.7641

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 112.885 N2 N3 H4 116.158
N2 N3 H5 114.584 H4 N3 H5 120.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability