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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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Geometry for C8H6 (Calicene)
1A1 C2V
1910171554
InChI=1S/C8H6/c1-2-4-7(3-1)8-5-6-8/h1-6H INChIKey=ZXWMPJFQZJXFQN-UHFFFAOYSA-N
B2PLYP=FULL/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.0455 |
|
-0.0455 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.3013 |
|
1.3013 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.6614 |
2.5600 |
|
2.5600 |
0.6614 |
0.0000 |
| C4 |
0.0000 |
-0.6614 |
2.5600 |
|
2.5600 |
-0.6614 |
0.0000 |
| C5 |
0.0000 |
1.1664 |
-0.9063 |
|
-0.9063 |
1.1664 |
0.0000 |
| C6 |
0.0000 |
-1.1664 |
-0.9063 |
|
-0.9063 |
-1.1664 |
0.0000 |
| C7 |
0.0000 |
0.7246 |
-2.1951 |
|
-2.1951 |
0.7246 |
0.0000 |
| C8 |
0.0000 |
-0.7246 |
-2.1951 |
|
-2.1951 |
-0.7246 |
0.0000 |
| H9 |
0.0000 |
1.5743 |
3.1240 |
|
3.1240 |
1.5743 |
0.0000 |
| H10 |
0.0000 |
-1.5743 |
3.1240 |
|
3.1240 |
-1.5743 |
0.0000 |
| H11 |
0.0000 |
2.1878 |
-0.5655 |
|
-0.5655 |
2.1878 |
0.0000 |
| H12 |
0.0000 |
-2.1878 |
-0.5655 |
|
-0.5655 |
-2.1878 |
0.0000 |
| H13 |
0.0000 |
1.3428 |
-3.0771 |
|
-3.0771 |
1.3428 |
0.0000 |
| H14 |
0.0000 |
-1.3428 |
-3.0771 |
|
-3.0771 |
-1.3428 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3468 |
2.6881 |
2.6881 |
1.4497 |
1.4497 |
2.2685 |
2.2685 |
3.5389 |
3.5389 |
2.2487 |
2.2487 |
3.3157 |
3.3157 |
| C2 |
1.3468 |
|
1.4219 |
1.4219 |
2.4968 |
2.4968 |
3.5707 |
3.5707 |
2.4085 |
2.4085 |
2.8760 |
2.8760 |
4.5797 |
4.5797 |
| C3 |
2.6881 |
1.4219 |
|
1.3228 |
3.5029 |
3.9187 |
4.7555 |
4.9529 |
1.0731 |
2.3057 |
3.4783 |
4.2292 |
5.6781 |
5.9827 |
| C4 |
2.6881 |
1.4219 |
1.3228 |
| 3.9187 |
3.5029 |
4.9529 |
4.7555 |
2.3057 |
1.0731 |
4.2292 |
3.4783 |
5.9827 |
5.6781 |
| C5 |
1.4497 |
2.4968 |
3.5029 |
3.9187 |
| 2.3328 |
1.3624 |
2.2884 |
4.0509 |
4.8739 |
1.0767 |
3.3714 |
2.1779 |
3.3179 |
| C6 |
1.4497 |
2.4968 |
3.9187 |
3.5029 |
2.3328 |
| 2.2884 |
1.3624 |
4.8739 |
4.0509 |
3.3714 |
1.0767 |
3.3179 |
2.1779 |
| C7 |
2.2685 |
3.5707 |
4.7555 |
4.9529 |
1.3624 |
2.2884 |
|
1.4492 |
5.3865 |
5.7946 |
2.1901 |
3.3373 |
1.0771 |
2.2477 |
| C8 |
2.2685 |
3.5707 |
4.9529 |
4.7555 |
2.2884 |
1.3624 |
1.4492 |
| 5.7946 |
5.3865 |
3.3373 |
2.1901 |
2.2477 |
1.0771 |
| H9 |
3.5389 |
2.4085 |
1.0731 |
2.3057 |
4.0509 |
4.8739 |
5.3865 |
5.7946 |
| 3.1486 |
3.7401 |
5.2693 |
6.2054 |
6.8530 |
| H10 |
3.5389 |
2.4085 |
2.3057 |
1.0731 |
4.8739 |
4.0509 |
5.7946 |
5.3865 |
3.1486 |
| 5.2693 |
3.7401 |
6.8530 |
6.2054 |
| H11 |
2.2487 |
2.8760 |
3.4783 |
4.2292 |
1.0767 |
3.3714 |
2.1901 |
3.3373 |
3.7401 |
5.2693 |
| 4.3755 |
2.6499 |
4.3328 |
| H12 |
2.2487 |
2.8760 |
4.2292 |
3.4783 |
3.3714 |
1.0767 |
3.3373 |
2.1901 |
5.2693 |
3.7401 |
4.3755 |
| 4.3328 |
2.6499 |
| H13 |
3.3157 |
4.5797 |
5.6781 |
5.9827 |
2.1779 |
3.3179 |
1.0771 |
2.2477 |
6.2054 |
6.8530 |
2.6499 |
4.3328 |
| 2.6856 |
| H14 |
3.3157 |
4.5797 |
5.9827 |
5.6781 |
3.3179 |
2.1779 |
2.2477 |
1.0771 |
6.8530 |
6.2054 |
4.3328 |
2.6499 |
2.6856 |
|
Maximum atom distance is 6.8530Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
152.280 |
|
C1 |
C2 |
C4 |
152.280 |
|
C1 |
C5 |
C7 |
107.506 |
|
C1 |
C6 |
C8 |
107.506 |
|
C2 |
C1 |
C5 |
126.429 |
|
C2 |
C1 |
C6 |
126.429 |
|
C2 |
C3 |
C4 |
62.280 |
|
C2 |
C4 |
C3 |
62.280 |
|
C3 |
C2 |
C4 |
55.440 |
|
C5 |
C1 |
C6 |
107.142 |
|
C5 |
C7 |
C8 |
108.923 |
|
C6 |
C8 |
C7 |
108.923 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
125.117 |
|
C1 |
C6 |
H12 |
125.117 |
|
C2 |
C3 |
H9 |
149.429 |
|
C2 |
C4 |
H10 |
149.429 |
|
C3 |
C4 |
H10 |
148.291 |
|
C4 |
C3 |
H9 |
148.291 |
|
C5 |
C7 |
H13 |
126.048 |
|
C6 |
C8 |
H14 |
126.048 |
|
C7 |
C5 |
H11 |
127.377 |
|
C7 |
C8 |
H14 |
125.029 |
|
C8 |
C6 |
H12 |
127.377 |
|
C8 |
C7 |
H13 |
125.029 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.