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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for C5H6O (Pentadienal)
Species Name Level
C5H6O Pentadienal HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.1289 -1.5743 0.0000 1
2 O -1.1146 -2.7654 0.0000 2
3 C 0.0806 -0.7350 0.0000 3
4 C 0.0000 0.5913 0.0000 4
5 C 1.1501 1.4957 0.0000 5
6 C 1.0379 2.8141 0.0000 6
7 H -2.0779 -1.0274 0.0000 7
8 H 1.0245 -1.2515 0.0000 8
9 H -0.9730 1.0579 0.0000 9
10 H 2.1249 1.0380 0.0000 10
11 H 0.0785 3.3020 0.0000 11
12 H 1.9020 3.4527 0.0000 12