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 |
---|---|---|
0.25347 | 0.11286 | 0.07806 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCSe | 1.855 | 1 | 2 | 1976Hellwege(II/7) | |||
rCC | 1.370 | 2 | 3 | 1976Hellwege(II/7) | |||
rCC | 1.433 | 4 | 5 | 1976Hellwege(II/7) | |||
rCH | 1.070 | 2 | 6 | 1976Hellwege(II/7) | |||
rCH | 1.079 | 4 | 8 | 1976Hellwege(II/7) | |||
aCSeC | 87.77 | 2 | 1 | 3 | 1976Hellwege(II/7) | ||
aCCSe | 111.6 | 1 | 2 | 4 | 1976Hellwege(II/7) | ||
aCCC | 114.6 | 2 | 4 | 5 | 1976Hellwege(II/7) | ||
aHCSe | 121.7 | 1 | 2 | 6 | 1976Hellwege(II/7) | ||
aHCC | 122.9 | 4 | 5 | 9 | 1976Hellwege(II/7) |
Bond Type | Count |
---|---|
C-Se | 2 |
C-C | 1 |
C=C | 2 |
H-C | 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.0000 | 0.0000 | -0.7840 |
C2 | 0.0000 | 1.2857 | 0.5528 |
C3 | 0.0000 | -1.2857 | 0.5528 |
C4 | 0.0000 | 0.7166 | 1.7984 |
C5 | 0.0000 | -0.7166 | 1.7984 |
H6 | 0.0000 | 2.3317 | 0.3275 |
H7 | 0.0000 | -2.3317 | 0.3275 |
H8 | 0.0000 | 1.3024 | 2.7048 |
H9 | 0.0000 | -1.3024 | 2.7048 |
Se1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.8547 | 1.8547 | 2.6800 | 2.6800 | 2.5831 | 2.5831 | 3.7240 | 3.7240 | |
C2 | 1.8547 | 2.5714 | 1.3695 | 2.3581 | 1.0700 | 3.6244 | 2.1521 | 3.3659 | |
C3 | 1.8547 | 2.5714 | 2.3581 | 1.3695 | 3.6244 | 1.0700 | 3.3659 | 2.1521 | |
C4 | 2.6800 | 1.3695 | 2.3581 | 1.4332 | 2.1845 | 3.3846 | 1.0792 | 2.2131 | |
C5 | 2.6800 | 2.3581 | 1.3695 | 1.4332 | 3.3846 | 2.1845 | 2.2131 | 1.0792 | |
H6 | 2.5831 | 1.0700 | 3.6244 | 2.1845 | 3.3846 | 4.6634 | 2.5906 | 4.3426 | |
H7 | 2.5831 | 3.6244 | 1.0700 | 3.3846 | 2.1845 | 4.6634 | 4.3426 | 2.5906 | |
H8 | 3.7240 | 2.1521 | 3.3659 | 1.0792 | 2.2131 | 2.5906 | 4.3426 | 2.6048 | |
H9 | 3.7240 | 3.3659 | 2.1521 | 2.2131 | 1.0792 | 4.3426 | 2.5906 | 2.6048 |
squib | reference | DOI |
---|---|---|
1968Bro/Bur:415 | RD Brown, FR Burden, PD Godfrey "The Microwave Spectrum of Selenophene" J. Mol. Spect. 25, 415-421 (1968) | 10.1016/s0022-2852(68)80012-8 |
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. |
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