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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-184.090070
Energy at 298.15K-184.093523
HF Energy-183.765870
Nuclear repulsion energy70.284955
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 CID/3-21G*
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 3783 3520 65.41      
2 A 3582 3333 39.14      
3 A 1669 1553 60.97      
4 A 1449 1348 53.94      
5 A 1200 1117 100.45      
6 A 1027 955 125.56      
7 A 684 636 17.29      
8 A 598 557 1.70      
9 A 257 239 394.02      

Unscaled Zero Point Vibrational Energy (zpe) 7123.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6628.7 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 CID/3-21G*
ABC
2.51067 0.41037 0.35272

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.147 0.234 -0.000
N2 -0.149 -0.534 -0.000
N3 1.044 0.155 0.000
H4 1.025 1.166 -0.000
H5 1.886 -0.389 -0.000

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.26012.19212.36353.0970
N21.26011.37722.06582.0402
N32.19211.37721.01081.0035
H42.36352.06581.01081.7778
H53.09702.04021.00351.7778

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 112.373 N2 N3 H4 118.993
N2 N3 H5 117.089 H4 N3 H5 123.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability