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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-185.417217
Energy at 298.15K-185.420952
HF Energy-184.873284
Nuclear repulsion energy72.434047
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 CCD/6-311G*
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 3753 3585 39.96      
2 A 3569 3408 16.82      
3 A 1725 1648 106.10      
4 A 1681 1605 114.98      
5 A 1313 1254 87.42      
6 A 1139 1088 81.87      
7 A 703 671 14.37      
8 A 630 602 16.33      
9 A 462 442 357.62      

Unscaled Zero Point Vibrational Energy (zpe) 7487.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7151.4 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 CCD/6-311G*
ABC
2.69746 0.43330 0.37552

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.109 0.224 0.007
N2 -0.154 -0.505 0.006
N3 1.021 0.146 -0.069
H4 0.996 1.133 0.152
H5 1.809 -0.404 0.229

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.20152.13362.29832.9934
N21.20151.34622.00781.9787
N32.13361.34621.01271.0055
H42.29832.00781.01271.7405
H52.99341.97871.00551.7405

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.626 N2 N3 H4 115.961
N2 N3 H5 113.792 H4 N3 H5 119.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability