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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3CN (Acetonitrile)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
5.28000 0.30684 0.30684
Rotational Constants from 1966Herzberg
Calculated rotational constants for CH3CN (Acetonitrile).

Point Group C3v

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCN 1.157 2 3 1966Herzberg
rCC 1.458 1 2 1966Herzberg
rCH 1.104 1 4 1966Herzberg
aHCH 109.5 4 1 5 1966Herzberg
aHCC 109.44 2 1 4 1966Herzberg from symmetry
picture of Acetonitrile

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C#N 1
C-C 1
H-C 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.4580
N3 0.0000 0.0000 2.6150
H4 0.0000 -1.0410 -0.3675
H5 0.9016 0.5205 -0.3675
H6 0.9016 -0.5205 -0.3675

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C11.45802.61501.10401.10401.1040
C21.45801.15702.10152.10152.1015
N32.61501.15703.15893.15893.1589
H41.10402.10153.15891.80311.0410
H51.10402.10153.15891.80311.0410
H61.10402.10153.15891.04101.0410

Calculated geometries for CH3CN (Acetonitrile).


References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  

Got a better number? Please email us at cccbdb@nist.gov


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