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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-185.735831
Energy at 298.15K-185.739192
HF Energy-184.916741
Nuclear repulsion energy72.453973
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 CCSD(T)=FULL/cc-pVQZ
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 3747 3618        
2 A 3525 3404        
3 A 1602 1547        
4 A 1572 1518        
5 A 1240 1198        
6 A 1110 1072        
7 A 704 680        
8 A 633 611        
9 A 156 150        

Unscaled Zero Point Vibrational Energy (zpe) 7144.5 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 6898.8 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 CCSD(T)=FULL/cc-pVQZ
ABC
2.73135 0.43406 0.37487

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.116 0.220 0.003
N2 -0.144 -0.506 0.002
N3 1.013 0.147 -0.027
H4 1.001 1.153 0.058
H5 1.840 -0.404 0.089

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21342.12992.31423.0219
N21.21341.32842.01671.9879
N32.12991.32841.00961.0008
H42.31422.01671.00961.7690
H53.02191.98791.00081.7690

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.764 N2 N3 H4 118.575
N2 N3 H5 116.473 H4 N3 H5 123.264
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability