Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries |
A | B | C |
---|---|---|
0.28756 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.525 | 1 | 2 | 1985Hed/Hed:7257 | ax-eq | ||
rCC | 1.596 | 2 | 5 | 1985Hed/Hed:7257 | ax-ax | ||
rCH | 1.106 | 1 | 6 | 1985Hed/Hed:7257 | |||
aHCH | 116 | 6 | 1 | 7 | 1985Hed/Hed:7257 | ||
aHCC | 116.9 | 2 | 1 | 6 | 1985Hed/Hed:7257 | Cax - Ceq - H | |
aCCC | 95.1 | 1 | 2 | 3 | 1985Hed/Hed:7257 | Ceq - Cax - Ceq | |
aCCC | 63.1 | 2 | 1 | 5 | 1985Hed/Hed:7257 | Cax - Ceq - Cax |
Bond Type | Count |
---|---|
C-C | 7 |
H-C | 6 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 1.2995 | 0.0000 |
C2 | 0.0000 | 0.0000 | 0.7980 |
C3 | 1.1254 | -0.6498 | 0.0000 |
C4 | -1.1254 | -0.6498 | 0.0000 |
C5 | 0.0000 | 0.0000 | -0.7980 |
H6 | 0.9379 | 1.8856 | 0.0000 |
H7 | -0.9379 | 1.8856 | 0.0000 |
H8 | 1.1640 | -1.7551 | 0.0000 |
H9 | 2.1020 | -0.1305 | 0.0000 |
H10 | -2.1020 | -0.1305 | 0.0000 |
H11 | -1.1640 | -1.7551 | 0.0000 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5250 | 2.2509 | 2.2509 | 1.5250 | 1.1060 | 1.1060 | 3.2689 | 2.5423 | 2.5423 | 3.2689 | |
C2 | 1.5250 | 1.5250 | 1.5250 | 1.5960 | 2.2521 | 2.2521 | 2.2521 | 2.2521 | 2.2521 | 2.2521 | |
C3 | 2.2509 | 1.5250 | 2.2509 | 1.5250 | 2.5423 | 3.2689 | 1.1060 | 1.1060 | 3.2689 | 2.5423 | |
C4 | 2.2509 | 1.5250 | 2.2509 | 1.5250 | 3.2689 | 2.5423 | 2.5423 | 3.2689 | 1.1060 | 1.1060 | |
C5 | 1.5250 | 1.5960 | 1.5250 | 1.5250 | 2.2521 | 2.2521 | 2.2521 | 2.2521 | 2.2521 | 2.2521 | |
H6 | 1.1060 | 2.2521 | 2.5423 | 3.2689 | 2.2521 | 1.8759 | 3.6477 | 2.3281 | 3.6477 | 4.2039 | |
H7 | 1.1060 | 2.2521 | 3.2689 | 2.5423 | 2.2521 | 1.8759 | 4.2039 | 3.6477 | 2.3281 | 3.6477 | |
H8 | 3.2689 | 2.2521 | 1.1060 | 2.5423 | 2.2521 | 3.6477 | 4.2039 | 1.8759 | 3.6477 | 2.3281 | |
H9 | 2.5423 | 2.2521 | 1.1060 | 3.2689 | 2.2521 | 2.3281 | 3.6477 | 1.8759 | 4.2040 | 3.6477 | |
H10 | 2.5423 | 2.2521 | 3.2689 | 1.1060 | 2.2521 | 3.6477 | 2.3281 | 3.6477 | 4.2040 | 1.8759 | |
H11 | 3.2689 | 2.2521 | 2.5423 | 1.1060 | 2.2521 | 4.2039 | 3.6477 | 2.3281 | 3.6477 | 1.8759 |
squib | reference | DOI |
---|---|---|
1985Hed/Hed:7257 | L Hedberg, K Hedberg "The Molecular Structure of Gaseous [1.1.1]Propellane: An Electron-Difraction Investigation" J. Am. Chem. Soc. 1985, 107, 7257-7260 | 10.1021/ja00311a004 |
2008Kir/Mas:153 | R Kirkpatrick, T Masiello, N Jariyasopit, A Weber, JW Nibler, A Maki, TA Blake, T Hubler "High resolution infrared spectroscopy of [1.1.1]propellane" J. Mol. Spect. 248 (2008) 153-160 | 10.1016/j.jms.2007.12.009 |
Got a better number? Please email us at
cccbdb@nist.gov
Browse | |
---|---|
Previous | Next |