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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-185.356471
Energy at 298.15K-185.360130
HF Energy-184.831109
Nuclear repulsion energy72.051676
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 CCD/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 3811 3573 51.35      
2 A 3617 3392 27.17      
3 A 1704 1598 106.15      
4 A 1657 1554 101.36      
5 A 1294 1214 95.30      
6 A 1141 1069 73.53      
7 A 695 652 14.15      
8 A 630 590 7.44      
9 A 390 366 347.09      

Unscaled Zero Point Vibrational Energy (zpe) 7469.4 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7003.3 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 CCD/6-31G**
ABC
2.64771 0.43052 0.37208

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.116 0.225 0.007
N2 -0.149 -0.513 0.005
N3 1.022 0.149 -0.063
H4 0.991 1.140 0.136
H5 1.822 -0.394 0.211

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21682.14082.30073.0098
N21.21681.34702.01241.9855
N32.14081.34701.01131.0046
H42.30072.01241.01131.7460
H53.00981.98551.00461.7460

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.133 N2 N3 H4 116.423
N2 N3 H5 114.416 H4 N3 H5 120.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability