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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-185.370890
Energy at 298.15K-185.374483
HF Energy-184.839285
Nuclear repulsion energy72.065242
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 CCD/6-31+G**
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 3808 3589 68.18      
2 A 3607 3399 37.62      
3 A 1683 1586 101.90      
4 A 1653 1558 169.99      
5 A 1283 1209 123.27      
6 A 1144 1078 105.69      
7 A 686 647 6.98      
8 A 634 597 3.89      
9 A 327 308 340.51      

Unscaled Zero Point Vibrational Energy (zpe) 7412.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 6985.0 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 CCD/6-31+G**
ABC
2.68523 0.42932 0.37130

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.120 0.223 0.005
N2 -0.147 -0.509 0.005
N3 1.021 0.148 -0.051
H4 1.010 1.147 0.113
H5 1.831 -0.405 0.167

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21802.14262.32413.0215
N21.21801.34072.02301.9872
N32.14261.34071.01241.0051
H42.32412.02301.01241.7566
H53.02151.98721.00511.7566

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.640 N2 N3 H4 117.890
N2 N3 H5 115.048 H4 N3 H5 121.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability