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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-185.685022
Energy at 298.15K-185.688349
HF Energy-185.506068
Nuclear repulsion energy71.838186
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 B2PLYP=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 3764 3764 60.78      
2 A 3529 3529 17.58      
3 A 1609 1609 45.66      
4 A 1575 1575 156.92      
5 A 1239 1239 110.40      
6 A 1106 1106 56.08      
7 A 727 727 5.67      
8 A 622 622 1.41      
9 A 138 138 252.51      

Unscaled Zero Point Vibrational Energy (zpe) 7154.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7154.3 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 B2PLYP=FULL/6-31G**
ABC
2.66424 0.42803 0.36898

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.125 0.223 0.003
N2 -0.142 -0.514 0.002
N3 1.019 0.150 -0.021
H4 1.004 1.162 0.044
H5 1.859 -0.396 0.071

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22842.14462.32643.0475
N21.22841.33762.03112.0058
N32.14461.33761.01471.0056
H42.32642.03111.01471.7770
H53.04752.00581.00561.7770

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.325 N2 N3 H4 118.774
N2 N3 H5 117.029 H4 N3 H5 123.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability