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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD(T)=FULL/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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-185.406300
Energy at 298.15K-185.409983
HF Energy-184.842627
Nuclear repulsion energy71.524233
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/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 3683 3532        
2 A 3474 3331        
3 A 1601 1535        
4 A 1576 1512        
5 A 1244 1193        
6 A 1058 1014        
7 A 679 652        
8 A 602 577        
9 A 451 432        

Unscaled Zero Point Vibrational Energy (zpe) 7183.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6889.1 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/cc-pVDZ
ABC
2.58933 0.42446 0.36738

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.120 0.228 0.009
N2 -0.155 -0.517 0.006
N3 1.034 0.149 -0.078
H4 0.985 1.143 0.167
H5 1.820 -0.396 0.268

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21922.15752.30063.0170
N21.21921.36522.02001.9961
N32.15751.36521.02521.0172
H42.30062.02001.02521.7545
H53.01701.99611.01721.7545

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.068 N2 N3 H4 114.606
N2 N3 H5 113.018 H4 N3 H5 118.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability