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 |
---|---|---|
0.09041 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCH | 1.079 | 1 | 9 | 2008Kum/Lob:9134 | re | ||
rCC | 1.337 | 1 | 2 | 2008Kum/Lob:9134 | re | ||
rCC | 1.470 | 1 | 5 | 2008Kum/Lob:9134 | re | ||
rCC | 2.511 | 1 | 6 | 1976Hellwege(II/7) | not bonded | ||
rCH | 2.091 | 1 | 10 | 1976Hellwege(II/7) | not bonded | ||
aCCC | 126.55 | 1 | 2 | 6 | 1976Hellwege(II/7) | ae | |
aHCC | 117.698 | 1 | 2 | 10 | 2008Kum/Lob:9134 | ae | |
aHCC | 115.613 | 1 | 5 | 13 | 2008Kum/Lob:9134 | ae |
Bond Type | Count |
---|---|
C-C | 4 |
C=C | 4 |
H-C | 8 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.2627 | -1.6663 | 0.3833 |
C2 | 1.0331 | -1.3409 | 0.3827 |
C3 | -1.0297 | 1.3407 | 0.3845 |
C4 | 0.2630 | 1.6666 | 0.3835 |
C5 | -1.3424 | -1.0272 | -0.3796 |
C6 | 1.6770 | -0.2635 | -0.3837 |
C7 | -1.6841 | 0.2615 | -0.3911 |
C8 | 1.3455 | 1.0312 | -0.3823 |
H9 | -0.5690 | -2.5492 | 0.9659 |
H10 | 1.7214 | -1.9720 | 0.9656 |
H11 | -1.7184 | 1.9710 | 0.9702 |
H12 | 0.5706 | 2.5481 | 0.9698 |
H13 | -1.9688 | -1.7275 | -0.9575 |
H14 | 2.5603 | -0.5678 | -0.9650 |
H15 | -2.5689 | 0.5611 | -0.9710 |
H16 | 1.9751 | 1.7236 | -0.9613 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3360 | 3.1032 | 3.3740 | 1.4683 | 2.5137 | 2.5172 | 3.2324 | 1.1013 | 2.0903 | 3.9614 | 4.3358 | 2.1707 | 3.3157 | 3.4804 | 4.2787 | |
C2 | 1.3360 | 3.3832 | 3.1045 | 2.5144 | 1.4707 | 3.2481 | 2.5119 | 2.0897 | 1.1008 | 4.3456 | 3.9602 | 3.3101 | 2.1787 | 4.2923 | 3.4764 | |
C3 | 3.1032 | 3.3832 | 1.3331 | 2.5077 | 3.2388 | 1.4814 | 2.5150 | 3.9600 | 4.3451 | 1.1021 | 2.0883 | 3.4780 | 4.2839 | 2.1942 | 3.3146 | |
C4 | 3.3740 | 3.1045 | 1.3331 | 3.2274 | 2.5126 | 2.5230 | 1.4703 | 4.3364 | 3.9629 | 2.0888 | 1.1025 | 4.2777 | 3.4768 | 3.3281 | 2.1778 | |
C5 | 1.4683 | 2.5144 | 2.5077 | 3.2274 | 3.1145 | 1.3333 | 3.3855 | 2.1737 | 3.4770 | 3.3094 | 4.2735 | 1.1031 | 3.9730 | 2.0920 | 4.3487 | |
C6 | 2.5137 | 1.4707 | 3.2388 | 2.5126 | 3.1145 | 3.4019 | 1.3364 | 3.4772 | 2.1775 | 4.2842 | 3.3107 | 3.9705 | 1.1003 | 4.3649 | 2.0907 | |
C7 | 2.5172 | 3.2481 | 1.4814 | 2.5230 | 1.3333 | 3.4019 | 3.1259 | 3.3144 | 4.2927 | 2.1856 | 3.4877 | 2.0876 | 4.3626 | 1.0994 | 3.9816 | |
C8 | 3.2324 | 2.5119 | 2.5150 | 1.4703 | 3.3855 | 1.3364 | 3.1259 | 4.2781 | 3.3132 | 3.4785 | 2.1748 | 4.3503 | 2.0909 | 3.9862 | 1.1005 | |
H9 | 1.1013 | 2.0897 | 3.9600 | 4.3364 | 2.1737 | 3.4772 | 3.3144 | 4.2781 | 2.3621 | 4.6641 | 5.2232 | 2.5168 | 4.1770 | 4.1743 | 5.3333 | |
H10 | 2.0903 | 1.1008 | 4.3451 | 3.9629 | 3.4770 | 2.1775 | 4.2927 | 3.3132 | 2.3621 | 5.2325 | 4.6643 | 4.1684 | 2.5303 | 5.3454 | 4.1755 | |
H11 | 3.9614 | 4.3456 | 1.1021 | 2.0888 | 3.3094 | 4.2842 | 2.1856 | 3.4785 | 4.6641 | 5.2325 | 2.3606 | 4.1782 | 5.3383 | 2.5455 | 4.1754 | |
H12 | 4.3358 | 3.9602 | 2.0883 | 1.1025 | 4.2735 | 3.3107 | 3.4877 | 2.1748 | 5.2232 | 4.6643 | 2.3606 | 5.3332 | 4.1726 | 4.1918 | 2.5261 | |
H13 | 2.1707 | 3.3101 | 3.4780 | 4.2777 | 1.1031 | 3.9705 | 2.0876 | 4.3503 | 2.5168 | 4.1684 | 4.1782 | 5.3332 | 4.6752 | 2.3659 | 5.2407 | |
H14 | 3.3157 | 2.1787 | 4.2839 | 3.4768 | 3.9730 | 1.1003 | 4.3626 | 2.0909 | 4.1770 | 2.5303 | 5.3383 | 4.1726 | 4.6752 | 5.2519 | 2.3649 | |
H15 | 3.4804 | 4.2923 | 2.1942 | 3.3281 | 2.0920 | 4.3649 | 1.0994 | 3.9862 | 4.1743 | 5.3454 | 2.5455 | 4.1918 | 2.3659 | 5.2519 | 4.6904 | |
H16 | 4.2787 | 3.4764 | 3.3146 | 2.1778 | 4.3487 | 2.0907 | 3.9816 | 1.1005 | 5.3333 | 4.1755 | 4.1754 | 2.5261 | 5.2407 | 2.3649 | 4.6904 |
squib | reference | DOI |
---|---|---|
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. | |
2008Kum/Lob:9134 | DS Kummli, S Lobsiger, H-M Frey, S Leutwyler, JF Stanton, "Accurate Determination of the Structure of Cyclooctatetraene by Femtosecond Rotational Coherence Spectroscopy and ab Initio Calculations" J. Phys. Chem. A 2008, 112, 9134-9143 | 10.1021/jp803523y |
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