National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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III.D.1.a.

All results from a given calculation for ONONO (Nitrosyl nitrite)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-333.450958
Energy at 298.15K 
HF Energy-333.450958
Nuclear repulsion energy159.378517
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 1840 1819 0.22
2 A1 1012 1000 37.22
3 A1 423 418 2.12
4 A1 236 233 0.08
5 A2 253 250 0.00
6 B1 134 133 0.02
7 B2 1787 1766 525.75
8 B2 720 712 5.75
9 B2 399 395 904.73

Unscaled Zero Point Vibrational Energy (zpe) 3401.7 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 3362.6 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 LSDA/cc-pVTZ
ABC
1.69171 0.09134 0.08666

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.473
N2 0.000 1.158 -0.448
N3 0.000 -1.158 -0.448
O4 0.000 2.143 0.155
O5 0.000 -2.143 0.155

Atom - Atom Distances (Å)

  O1 N2 N3 O4 O5
O11.47991.47992.16702.1670
N21.47992.31681.15483.3564
N31.47992.31683.35641.1548
O42.16701.15483.35644.2869
O52.16703.35641.15484.2869

picture of Nitrosyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 110.054 O1 N3 O5 110.054
N2 O1 N3 103.027
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 O -0.130      
2 N 0.084      
3 N 0.084      
4 O -0.020      
5 O -0.020      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.000 0.000 -0.285 0.285
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -24.561 0.000 0.000
y 0.000 -27.765 0.000
z 0.000 0.000 -27.939
Traceless
 xyz
x 3.291 0.000 0.000
y 0.000 -1.515 0.000
z 0.000 0.000 -1.776
Polar
3z2-r2-3.552
x2-y23.204
xy0.000
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 2.196 0.000 0.000
y 0.000 8.269 0.000
z 0.000 0.000 3.005

<r2> (averge value of r2) Å2

<r2> 113.991
(<r2>)1/2 10.677