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 |
---|---|---|
0.32588 | 0.02898 | 0.02730 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCO | 1.208 | 1 | 2 | 2015Sei/Fin:13-21 | |||
rCC | 1.511 | 2 | 3 | 2015Sei/Fin:13-21 | |||
rCC | 1.596 | 3 | 4 | 2015Sei/Fin:13-21 | |||
rCC | 1.420 | 4 | 5 | 2015Sei/Fin:13-21 | |||
rCC | 1.533 | 5 | 6 | 2015Sei/Fin:13-21 | |||
CC | 1.532 | 6 | 7 | 2015Sei/Fin:13-21 | |||
aCCO | 124.58 | 1 | 2 | 3 | 2015Sei/Fin:13-21 | ||
aCCC | 116.8 | 2 | 3 | 4 | 2015Sei/Fin:13-21 | ||
aCCC | 112.9 | 3 | 4 | 5 | 2015Sei/Fin:13-21 | ||
aCCC | 111.26 | 4 | 5 | 6 | 2015Sei/Fin:13-21 | ||
aCCC | 112.8 | 5 | 6 | 7 | 2015Sei/Fin:13-21 | ||
dCCCO | -3.8 | 1 | 2 | 3 | 4 | 2015Sei/Fin:13-21 | |
dCCCC | 178.2 | 2 | 3 | 4 | 5 | 2015Sei/Fin:13-21 | |
dCCCC | 179.8 | 3 | 4 | 5 | 6 | 2015Sei/Fin:13-21 | |
dCCCC | -179.4 | 4 | 5 | 6 | 7 | 2015Sei/Fin:13-21 |
Bond Type | Count |
---|---|
C=O | 1 |
C-C | 5 |
H-C | 12 |
Atom | x (Å) | y (Å) | z (Å) |
---|
squib | reference | DOI |
---|---|---|
2015Sei/Fin:13-21 | NA Seifert, IA Finneran, C Perez, DP Zaleski, JL Neill, AL Steber, RD Suenram, A Lesarri, ST Shipman, BH Pate "J. Mol. Spect. 312 (2015) 13–21 | 10.1016/j.jms.2015.02.003 |
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