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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| A | B | C |
|---|---|---|
| 5.24120 | 5.24120 | 5.24120 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCH | 1.087 | 1 | 2 | 1979Hir:213 | re | ||
| aHCH | 109.471 | 2 | 1 | 3 | 1974sve/kov | ||
| Bond Type | Count |
|---|---|
| H-C | 4 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.0000 |
| H2 | 0.6276 | 0.6276 | 0.6276 |
| H3 | 0.6276 | -0.6276 | -0.6276 |
| H4 | -0.6276 | 0.6276 | -0.6276 |
| H5 | -0.6276 | -0.6276 | 0.6276 |
| C1 | H2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.0870 | 1.0870 | 1.0870 | 1.0870 | |
| H2 | 1.0870 | 1.7751 | 1.7751 | 1.7751 | |
| H3 | 1.0870 | 1.7751 | 1.7751 | 1.7751 | |
| H4 | 1.0870 | 1.7751 | 1.7751 | 1.7751 | |
| H5 | 1.0870 | 1.7751 | 1.7751 | 1.7751 |
| squib | reference | DOI |
|---|---|---|
| 1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 | |
| 1974sve/kov | L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974 | |
| 1979Hir:213 | E Hirota "Anharmonic Potential Function and Equilibrium Structure of Methane" J. Mol. Spect. 77, 213-221 (1979) | 10.1016/0022-2852(79)90103-6 |
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