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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-185.563372
Energy at 298.15K-185.566942
HF Energy-184.907148
Nuclear repulsion energy72.673518
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/aug-cc-pVTZ
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 3760 3598 67.13      
2 A 3560 3407 32.02      
3 A 1676 1604 122.66      
4 A 1628 1558 131.55      
5 A 1275 1221 120.07      
6 A 1134 1085 110.65      
7 A 692 662 6.00      
8 A 639 612 2.71      
9 A 298 286 279.70      

Unscaled Zero Point Vibrational Energy (zpe) 7331.2 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7016.0 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/aug-cc-pVTZ
ABC
2.74743 0.43582 0.37725

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.110 0.220 0.005
N2 -0.148 -0.502 0.005
N3 1.014 0.146 -0.049
H4 1.003 1.143 0.108
H5 1.822 -0.409 0.159

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.20292.12602.30873.0028
N21.20291.33142.01091.9783
N32.12601.33141.00991.0021
H42.30872.01091.00991.7558
H53.00281.97831.00211.7558

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.949 N2 N3 H4 117.729
N2 N3 H5 115.215 H4 N3 H5 121.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability