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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-185.378675
Energy at 298.15K-185.381806
HF Energy-184.836815
Nuclear repulsion energy71.655323
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 MP2=FULL/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 3806 3574 90.13      
2 A 3573 3356 46.39      
3 A 1631 1532 88.31      
4 A 1573 1477 178.14      
5 A 1264 1187 137.70      
6 A 1133 1064 54.03      
7 A 703 660 1.57      
8 A 633 594 1.37      
9 A 28 26 263.98      

Unscaled Zero Point Vibrational Energy (zpe) 7170.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6734.8 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 MP2=FULL/6-31+G**
ABC
2.66258 0.42548 0.36687

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.131 0.222 0.000
N2 -0.137 -0.515 0.000
N3 1.019 0.151 -0.004
H4 1.015 1.165 0.009
H5 1.859 -0.400 0.014

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.23772.15122.34453.0545
N21.23771.33392.03711.9994
N32.15121.33391.01411.0052
H42.34452.03711.01411.7783
H53.05451.99941.00521.7783

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.502 N2 N3 H4 119.743
N2 N3 H5 116.773 H4 N3 H5 123.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability