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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-185.376347
Energy at 298.15K-185.379951
HF Energy-184.818445
Nuclear repulsion energy71.187262
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 MP4=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3691 3549        
2 A 3487 3353        
3 A 1614 1552        
4 A 1515 1457        
5 A 1252 1203        
6 A 1086 1044        
7 A 702 675        
8 A 614 590        
9 A 363 349        

Unscaled Zero Point Vibrational Energy (zpe) 7160.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6885.4 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 MP4=FULL/6-31G*
ABC
2.57288 0.42176 0.36377

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.131 0.227 0.007
N2 -0.142 -0.523 0.005
N3 1.029 0.153 -0.057
H4 0.989 1.158 0.122
H5 1.852 -0.385 0.193

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.24132.16312.31863.0507
N21.24131.35402.02932.0074
N32.16311.35401.02161.0137
H42.31862.02931.02161.7688
H53.05072.00741.01371.7688

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 112.839 N2 N3 H4 116.656
N2 N3 H5 115.194 H4 N3 H5 120.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability