National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
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IVData comparisons
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XOlder CCCBDB versions
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

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

using model chemistry: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-332.032038
Energy at 298.15K 
HF Energy-331.291380
Nuclear repulsion energy146.251508
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 MP4/3-21G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 1216 1179  
2 A1 848 822  
3 A1 345 335  
4 A1 176 170  
5 A2 210 204  
6 B1 116 112  
7 B2 1167 1132  
8 B2 562 545  
9 B2 411 398  

Unscaled Zero Point Vibrational Energy (zpe) 2524.9 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2448.7 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 MP4/3-21G
ABC
1.30646 0.07819 0.07378

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.627
N2 0.000 1.224 -0.474
N3 0.000 -1.224 -0.474
O4 0.000 2.330 0.101
O5 0.000 -2.330 0.101

Atom - Atom Distances (Å)

  O1 N2 N3 O4 O5
O11.64641.64642.38832.3883
N21.64642.44851.24613.6001
N31.64642.44853.60011.2461
O42.38831.24613.60014.6593
O52.38833.60011.24614.6593

picture of Nitrosyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 110.555 O1 N3 O5 110.555
N2 O1 N3 96.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability