National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IIExperimental 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 CH3ONO (Methyl nitrite)

using model chemistry: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-242.801282
Energy at 298.15K-242.795649
HF Energy-242.266925
Nuclear repulsion energy116.998958
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
Rotational Constants (cm-1) from geometry optimized at MP4/3-21G
ABC
0.58061 0.23574 0.17319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.343 0.321 0.000
O2 0.000 0.983 0.000
H3 2.045 1.158 0.000
H4 1.472 -0.305 0.892
H5 1.472 -0.305 -0.892
N6 -1.108 -0.046 0.000
O7 -0.661 -1.252 0.000

Atom - Atom Distances (Å)

  C1 O2 H3 H4 H5 N6 O7
C11.49751.09271.09741.09742.47852.5474
O21.49752.05232.14982.14981.51232.3307
H31.09272.05231.80731.80733.37513.6235
H41.09742.14981.80731.78422.74202.4980
H51.09742.14981.80731.78422.74202.4980
N62.47851.51233.37512.74202.74201.2862
O72.54742.33073.62352.49802.49801.2862

picture of Methyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 N6 110.867 O2 C1 H3 103.706
O2 C1 H4 110.942 O2 C1 H5 110.942
O2 N6 O7 112.532 H3 C1 H4 111.222
H3 C1 H5 111.222 H4 C1 H5 108.767
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability