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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD(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 QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-185.736988
Energy at 298.15K-185.740371
HF Energy-184.916549
Nuclear repulsion energy72.398197
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-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 3742 3742        
2 A 3520 3520        
3 A 1599 1599        
4 A 1567 1567        
5 A 1236 1236        
6 A 1099 1099        
7 A 704 704        
8 A 631 631        
9 A 171 171        

Unscaled Zero Point Vibrational Energy (zpe) 7134.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7134.7 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-pVQZ
ABC
2.72479 0.43341 0.37432

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 -0.507 0.003
N3 1.014 0.148 -0.029
H4 1.000 1.153 0.063
H5 1.840 -0.403 0.097

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21412.13162.31363.0229
N21.21411.33032.01691.9890
N32.13161.33031.00991.0011
H42.31362.01691.00991.7691
H53.02291.98901.00111.7691

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.734 N2 N3 H4 118.402
N2 N3 H5 116.400 H4 N3 H5 123.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability