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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-185.367272
Energy at 298.15K-185.370827
HF Energy-184.839852
Nuclear repulsion energy72.240925
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 MP3/6-31+G**
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 3838 3572 74.50      
2 A 3635 3382 41.26      
3 A 1697 1579 115.37      
4 A 1658 1543 179.22      
5 A 1288 1199 137.77      
6 A 1164 1084 97.85      
7 A 694 646 5.95      
8 A 645 600 2.75      
9 A 286 266 322.08      

Unscaled Zero Point Vibrational Energy (zpe) 7452.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6934.8 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 MP3/6-31+G**
ABC
2.70036 0.43174 0.37306

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.118 0.222 0.005
N2 -0.145 -0.508 0.004
N3 1.016 0.148 -0.043
H4 1.009 1.149 0.095
H5 1.833 -0.404 0.140

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21652.13602.32163.0200
N21.21651.33492.02151.9858
N32.13601.33491.01061.0030
H42.32162.02151.01061.7591
H53.02001.98581.00301.7591

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.607 N2 N3 H4 118.407
N2 N3 H5 115.566 H4 N3 H5 121.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability