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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-185.653240
Energy at 298.15K-185.656555
HF Energy-184.905563
Nuclear repulsion energy72.332499
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)=FULL/aug-cc-pVTZ
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 3736 3736        
2 A 3521 3521        
3 A 1607 1607        
4 A 1553 1553        
5 A 1232 1232        
6 A 1097 1097        
7 A 700 700        
8 A 630 630        
9 A 130 130        

Unscaled Zero Point Vibrational Energy (zpe) 7102.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7102.3 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)=FULL/aug-cc-pVTZ
ABC
2.72427 0.43257 0.37355

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.118 0.220 0.003
N2 -0.143 -0.507 0.002
N3 1.014 0.148 -0.024
H4 1.005 1.156 0.052
H5 1.843 -0.405 0.078

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21642.13352.32043.0273
N21.21641.32952.02091.9898
N32.13351.32951.01091.0017
H42.32042.02091.01091.7721
H53.02731.98981.00171.7721

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.785 N2 N3 H4 118.789
N2 N3 H5 116.497 H4 N3 H5 123.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability