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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-185.342767
Energy at 298.15K-185.346309
HF Energy-184.820303
Nuclear repulsion energy71.583229
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/6-31G*
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 3745 3528 71.94      
2 A 3531 3327 33.93      
3 A 1625 1531 91.55      
4 A 1592 1500 108.92      
5 A 1280 1206 100.09      
6 A 1132 1067 43.39      
7 A 717 675 9.39      
8 A 630 593 2.20      
9 A 286 269 316.04      

Unscaled Zero Point Vibrational Energy (zpe) 7268.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6848.6 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/6-31G*
ABC
2.61595 0.42645 0.36750

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.127 0.224 0.005
N2 -0.139 -0.519 0.004
N3 1.021 0.152 -0.043
H4 0.993 1.161 0.092
H5 1.853 -0.390 0.145

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.23632.14982.31983.0456
N21.23631.34102.02822.0010
N32.14981.34101.01881.0103
H42.31982.02821.01881.7741
H53.04562.00101.01031.7741

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 112.991 N2 N3 H4 117.869
N2 N3 H5 115.931 H4 N3 H5 121.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability