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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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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.231 | 3.146 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.435 | 2.348 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.271 | 0.795 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.836 | 0.749 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.786 | 0.688 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.517 | 0.447 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.096 | -0.419 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.520 | 0.220 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.099 | 0.341 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.648 | 0.493 |