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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.0406 |
|
-0.0406 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.3084 |
|
1.3084 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.6642 |
2.5849 |
|
2.5849 |
0.6642 |
0.0000 |
| C4 |
0.0000 |
-0.6642 |
2.5849 |
|
2.5849 |
-0.6642 |
0.0000 |
| C5 |
0.0000 |
1.1688 |
-0.9188 |
|
-0.9188 |
1.1688 |
0.0000 |
| C6 |
0.0000 |
-1.1688 |
-0.9188 |
|
-0.9188 |
-1.1688 |
0.0000 |
| C7 |
0.0000 |
0.7370 |
-2.2088 |
|
-2.2088 |
0.7370 |
0.0000 |
| C8 |
0.0000 |
-0.7370 |
-2.2088 |
|
-2.2088 |
-0.7370 |
0.0000 |
| H9 |
0.0000 |
1.6069 |
3.1220 |
|
3.1220 |
1.6069 |
0.0000 |
| H10 |
0.0000 |
-1.6069 |
3.1220 |
|
3.1220 |
-1.6069 |
0.0000 |
| H11 |
0.0000 |
2.1955 |
-0.5585 |
|
-0.5585 |
2.1955 |
0.0000 |
| H12 |
0.0000 |
-2.1955 |
-0.5585 |
|
-0.5585 |
-2.1955 |
0.0000 |
| H13 |
0.0000 |
1.3441 |
-3.1109 |
|
-3.1109 |
1.3441 |
0.0000 |
| H14 |
0.0000 |
-1.3441 |
-3.1109 |
|
-3.1109 |
-1.3441 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3489 |
2.7082 |
2.7082 |
1.4620 |
1.4620 |
2.2901 |
2.2901 |
3.5474 |
3.5474 |
2.2557 |
2.2557 |
3.3517 |
3.3517 |
| C2 |
1.3489 |
|
1.4390 |
1.4390 |
2.5152 |
2.5152 |
3.5936 |
3.5936 |
2.4231 |
2.4231 |
2.8819 |
2.8819 |
4.6191 |
4.6191 |
| C3 |
2.7082 |
1.4390 |
|
1.3285 |
3.5398 |
3.9542 |
4.7942 |
4.9943 |
1.0850 |
2.3338 |
3.4965 |
4.2496 |
5.7362 |
6.0395 |
| C4 |
2.7082 |
1.4390 |
1.3285 |
| 3.9542 |
3.5398 |
4.9943 |
4.7942 |
2.3338 |
1.0850 |
4.2496 |
3.4965 |
6.0395 |
5.7362 |
| C5 |
1.4620 |
2.5152 |
3.5398 |
3.9542 |
| 2.3376 |
1.3604 |
2.3014 |
4.0645 |
4.9023 |
1.0880 |
3.3835 |
2.1991 |
3.3347 |
| C6 |
1.4620 |
2.5152 |
3.9542 |
3.5398 |
2.3376 |
| 2.3014 |
1.3604 |
4.9023 |
4.0645 |
3.3835 |
1.0880 |
3.3347 |
2.1991 |
| C7 |
2.2901 |
3.5936 |
4.7942 |
4.9943 |
1.3604 |
2.3014 |
|
1.4740 |
5.4013 |
5.8234 |
2.2024 |
3.3649 |
1.0873 |
2.2682 |
| C8 |
2.2901 |
3.5936 |
4.9943 |
4.7942 |
2.3014 |
1.3604 |
1.4740 |
| 5.8234 |
5.4013 |
3.3649 |
2.2024 |
2.2682 |
1.0873 |
| H9 |
3.5474 |
2.4231 |
1.0850 |
2.3338 |
4.0645 |
4.9023 |
5.4013 |
5.8234 |
| 3.2138 |
3.7273 |
5.2919 |
6.2385 |
6.8962 |
| H10 |
3.5474 |
2.4231 |
2.3338 |
1.0850 |
4.9023 |
4.0645 |
5.8234 |
5.4013 |
3.2138 |
| 5.2919 |
3.7273 |
6.8962 |
6.2385 |
| H11 |
2.2557 |
2.8819 |
3.4965 |
4.2496 |
1.0880 |
3.3835 |
2.2024 |
3.3649 |
3.7273 |
5.2919 |
| 4.3909 |
2.6906 |
4.3638 |
| H12 |
2.2557 |
2.8819 |
4.2496 |
3.4965 |
3.3835 |
1.0880 |
3.3649 |
2.2024 |
5.2919 |
3.7273 |
4.3909 |
| 4.3638 |
2.6906 |
| H13 |
3.3517 |
4.6191 |
5.7362 |
6.0395 |
2.1991 |
3.3347 |
1.0873 |
2.2682 |
6.2385 |
6.8962 |
2.6906 |
4.3638 |
| 2.6882 |
| H14 |
3.3517 |
4.6191 |
6.0395 |
5.7362 |
3.3347 |
2.1991 |
2.2682 |
1.0873 |
6.8962 |
6.2385 |
4.3638 |
2.6906 |
2.6882 |
|
Maximum atom distance is 6.8962Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
152.510 |
|
C1 |
C2 |
C4 |
152.510 |
|
C1 |
C5 |
C7 |
108.416 |
|
C1 |
C6 |
C8 |
108.416 |
|
C2 |
C1 |
C5 |
126.921 |
|
C2 |
C1 |
C6 |
126.921 |
|
C2 |
C3 |
C4 |
62.510 |
|
C2 |
C4 |
C3 |
62.510 |
|
C3 |
C2 |
C4 |
54.980 |
|
C5 |
C1 |
C6 |
106.158 |
|
C5 |
C7 |
C8 |
108.505 |
|
C6 |
C8 |
C7 |
108.505 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
123.743 |
|
C1 |
C6 |
H12 |
123.743 |
|
C2 |
C3 |
H9 |
147.165 |
|
C2 |
C4 |
H10 |
147.165 |
|
C3 |
C4 |
H10 |
150.325 |
|
C4 |
C3 |
H9 |
150.325 |
|
C5 |
C7 |
H13 |
127.557 |
|
C6 |
C8 |
H14 |
127.557 |
|
C7 |
C5 |
H11 |
127.841 |
|
C7 |
C8 |
H14 |
123.938 |
|
C8 |
C6 |
H12 |
127.841 |
|
C8 |
C7 |
H13 |
123.938 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.