return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-185.365742
Energy at 298.15K-185.369361
HF Energy-184.829800
Nuclear repulsion energy71.770310
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/6-31G**
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 3793 3571 48.31      
2 A 3590 3379 21.42      
3 A 1643 1547 36.84      
4 A 1615 1521 146.49      
5 A 1268 1194 98.06      
6 A 1110 1045 71.73      
7 A 696 656 14.86      
8 A 624 588 3.31      
9 A 360 339 325.68      

Unscaled Zero Point Vibrational Energy (zpe) 7349.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6919.2 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/6-31G**
ABC
2.62676 0.42746 0.36916

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.121 0.226 0.007
N2 -0.147 -0.516 0.005
N3 1.025 0.150 -0.059
H4 0.990 1.146 0.125
H5 1.834 -0.390 0.197

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22522.14862.30573.0244
N21.22521.34932.01671.9934
N32.14861.34931.01271.0055
H42.30572.01671.01271.7535
H53.02441.99341.00551.7535

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.053 N2 N3 H4 116.538
N2 N3 H5 114.890 H4 N3 H5 120.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability