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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-185.550675
Energy at 298.15K-185.554416
HF Energy-185.419720
Nuclear repulsion energy70.403277
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 3759 3759 63.04      
2 A 3518 3518 21.01      
3 A 1652 1652 65.59      
4 A 1414 1414 57.18      
5 A 1195 1195 133.59      
6 A 1067 1067 61.42      
7 A 717 717 41.78      
8 A 601 601 1.37      
9 A 523 523 337.68      

Unscaled Zero Point Vibrational Energy (zpe) 7222.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7222.7 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
2.58328 0.40929 0.35331

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 -1.156 0.226 0.000
N2 -0.134 -0.525 0.000
N3 1.038 0.155 -0.000
H4 1.036 1.171 0.001
H5 1.882 -0.391 0.001

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.26862.19502.38733.1007
N21.26861.35432.06012.0205
N32.19501.35431.01591.0059
H42.38732.06011.01591.7766
H53.10072.02051.00591.7766

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.579 N2 N3 H4 120.044
N2 N3 H5 116.988 H4 N3 H5 122.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability