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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-185.360471
Energy at 298.15K-185.364174
HF Energy-184.874866
Nuclear repulsion energy73.017184
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/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 3856 3583 53.50      
2 A 3666 3406 23.29      
3 A 1777 1651 138.96      
4 A 1717 1595 125.50      
5 A 1339 1244 109.73      
6 A 1189 1105 88.54      
7 A 721 670 11.61      
8 A 660 613 6.75      
9 A 393 365 352.57      

Unscaled Zero Point Vibrational Energy (zpe) 7658.9 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 7115.9 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/6-311G*
ABC
2.77429 0.43926 0.38078

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.104 0.220 0.006
N2 -0.151 -0.499 0.005
N3 1.012 0.143 -0.058
H4 0.997 1.132 0.126
H5 1.809 -0.405 0.190

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.19312.11792.29372.9844
N21.19311.33021.99851.9711
N32.11791.33021.00590.9985
H42.29371.99851.00591.7391
H52.98441.97110.99851.7391

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 114.034 N2 N3 H4 116.949
N2 N3 H5 114.908 H4 N3 H5 120.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability