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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 | 1.438 | 0.363 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.249 | 3.164 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.449 | 2.362 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.279 | 0.803 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.842 | 0.755 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.793 | 0.695 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.778 | 0.680 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.522 | 0.452 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.527 | 0.227 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.949 | 0.191 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.192 | 0.113 |