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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-185.449438
Energy at 298.15K-185.452909
HF Energy-184.860151
Nuclear repulsion energy71.424205
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 QCISD(T)/aug-cc-pVDZ
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 3686 3604        
2 A 3465 3388        
3 A 1584 1549        
4 A 1536 1502        
5 A 1222 1195        
6 A 1069 1045        
7 A 676 661        
8 A 611 597        
9 A 251 246        

Unscaled Zero Point Vibrational Energy (zpe) 7049.9 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 6893.4 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 QCISD(T)/aug-cc-pVDZ
ABC
2.62207 0.42285 0.36513

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.129 0.225 0.005
N2 -0.147 -0.516 0.004
N3 1.029 0.151 -0.048
H4 1.008 1.162 0.105
H5 1.851 -0.406 0.159

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.23002.15912.33473.0494
N21.23001.35252.03912.0067
N32.15911.35251.02281.0144
H42.33472.03911.02281.7810
H53.04942.00671.01441.7810

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.373 N2 N3 H4 117.625
N2 N3 H5 115.211 H4 N3 H5 121.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability