return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-185.337879
Energy at 298.15K-185.341568
HF Energy-184.822907
Nuclear repulsion energy71.956454
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 3727 3527 49.35      
2 A 3544 3355 25.82      
3 A 1705 1614 108.81      
4 A 1649 1560 101.02      
5 A 1301 1231 89.61      
6 A 1140 1079 69.35      
7 A 697 659 16.68      
8 A 627 594 11.44      
9 A 428 405 374.86      

Unscaled Zero Point Vibrational Energy (zpe) 7408.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7012.1 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
2.63662 0.42968 0.37153

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 -1.117 0.225 0.008
N2 -0.149 -0.513 0.006
N3 1.024 0.149 -0.068
H4 0.990 1.143 0.147
H5 1.823 -0.396 0.227

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21682.14282.30243.0123
N21.21681.34882.01561.9879
N32.14281.34881.01811.0113
H42.30242.01561.01811.7522
H53.01231.98791.01131.7522

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.174 N2 N3 H4 116.072
N2 N3 H5 114.009 H4 N3 H5 119.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability