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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-185.472490
Energy at 298.15K-185.476055
HF Energy-184.871121
Nuclear repulsion energy72.090045
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 MP2=FULL/6-311G*
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 3776 3577 62.50      
2 A 3555 3367 22.94      
3 A 1658 1571 77.14      
4 A 1604 1519 133.24      
5 A 1287 1219 106.47      
6 A 1138 1078 56.76      
7 A 716 678 6.92      
8 A 644 610 1.58      
9 A 290 274 301.78      

Unscaled Zero Point Vibrational Energy (zpe) 7333.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6945.9 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 MP2=FULL/6-311G*
ABC
2.68621 0.43029 0.37167

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.120 0.222 0.005
N2 -0.144 -0.510 0.004
N3 1.018 0.148 -0.042
H4 1.001 1.153 0.091
H5 1.841 -0.398 0.138

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22072.13982.31833.0282
N21.22071.33622.02131.9922
N32.13981.33621.01351.0044
H42.31832.02131.01351.7645
H53.02821.99221.00441.7645

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.545 N2 N3 H4 118.036
N2 N3 H5 115.950 H4 N3 H5 121.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability