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

Listing of experimental geometry data for C5H6 (Cyclopropylacetylene)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.52446 0.11208 0.10650
Rotational Constants from 1983Har/Nan:3947
Calculated rotational constants for C5H6 (Cyclopropylacetylene).

Point Group Cs

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
rCC 1.527 1 4 1983Har/Nan:3947
rCC 1.503 4 5 1983Har/Nan:3947
rCC 1.422 1 2 1983Har/Nan:3947
rCC 1.211 2 6 1983Har/Nan:3947
rCH 1.055 6 7 1983Har/Nan:3947
rCH 1.080 1 3 1983Har/Nan:3947
aHCH 114.6 8 4 9 1983Har/Nan:3947
aHCC 109.5 2 1 3 1983Har/Nan:3947
aCCC 119.3 2 1 4 1983Har/Nan:3947
picture of Cyclopropylacetylene

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-C 4
C#C 1

Atom x (Å) y (Å) z (Å)
C1 -0.2523 0.0000 0.5778
C2 1.1078 0.0000 0.1626
H3 -0.3254 0.0000 1.6553
C4 -1.3015 0.7519 -0.2372
C5 -1.3015 -0.7519 -0.2372
C6 2.2669 0.0000 -0.1881
H7 3.2764 0.0000 -0.4944
H8 -2.0662 1.2729 0.3108
H9 -0.9672 1.2571 -1.1247
H10 -2.0662 -1.2729 0.3108
H11 -0.9672 -1.2571 -1.1247

Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 H7 H8 H9 H10 H11
C11.42201.08001.52661.52662.63303.68802.23202.23392.23202.2339
C21.42202.06942.55542.55541.21102.26603.42292.74653.42292.7465
H31.08002.06942.25832.25833.18094.19462.54133.11792.54133.1179
C41.52662.55542.25831.50383.64714.64641.07541.07462.23262.2216
C51.52662.55542.25831.50383.64714.64642.23262.22161.07541.0746
C62.63301.21103.18093.64713.64711.05504.54363.59414.54363.5941
H73.68802.26604.19464.64644.64641.05505.55094.47065.55094.4706
H82.23203.42292.54131.07542.23264.54365.55091.80802.54573.1096
H92.23392.74653.11791.07462.22163.59414.47061.80803.10962.5143
H102.23203.42292.54132.23261.07544.54365.55092.54573.10961.8080
H112.23392.74653.11792.22161.07463.59414.47063.10962.51431.8080

Calculated geometries for C5H6 (Cyclopropylacetylene).


References
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squib reference DOI
1983Har/Nan:3947 Harmony, Nandi, Tietyz, Choe, Getty, Staley, Microwave Structures of Cyanocyclopropane and Cyclopropylacetylene. Effects of Cycloproply Conjugation on Structure, J. Am. Chem. Soc., Vol. 105, pgs. 3947-3951 10.1021/ja00350a034

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