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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
B97D3/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.0441 |
|
-0.0441 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.3094 |
|
1.3094 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.6634 |
2.5698 |
|
2.5698 |
0.6634 |
0.0000 |
| C4 |
0.0000 |
-0.6634 |
2.5698 |
|
2.5698 |
-0.6634 |
0.0000 |
| C5 |
0.0000 |
1.1734 |
-0.9093 |
|
-0.9093 |
1.1734 |
0.0000 |
| C6 |
0.0000 |
-1.1734 |
-0.9093 |
|
-0.9093 |
-1.1734 |
0.0000 |
| C7 |
0.0000 |
0.7276 |
-2.2061 |
|
-2.2061 |
0.7276 |
0.0000 |
| C8 |
0.0000 |
-0.7276 |
-2.2061 |
|
-2.2061 |
-0.7276 |
0.0000 |
| H9 |
0.0000 |
1.5842 |
3.1370 |
|
3.1370 |
1.5842 |
0.0000 |
| H10 |
0.0000 |
-1.5842 |
3.1370 |
|
3.1370 |
-1.5842 |
0.0000 |
| H11 |
0.0000 |
2.2008 |
-0.5640 |
|
-0.5640 |
2.2008 |
0.0000 |
| H12 |
0.0000 |
-2.2008 |
-0.5640 |
|
-0.5640 |
-2.2008 |
0.0000 |
| H13 |
0.0000 |
1.3491 |
-3.0955 |
|
-3.0955 |
1.3491 |
0.0000 |
| H14 |
0.0000 |
-1.3491 |
-3.0955 |
|
-3.0955 |
-1.3491 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3535 |
2.6967 |
2.6967 |
1.4579 |
1.4579 |
2.2812 |
2.2812 |
3.5537 |
3.5537 |
2.2614 |
2.2614 |
3.3363 |
3.3363 |
| C2 |
1.3535 |
|
1.4243 |
1.4243 |
2.5099 |
2.5099 |
3.5900 |
3.5900 |
2.4187 |
2.4187 |
2.8902 |
2.8902 |
4.6069 |
4.6069 |
| C3 |
2.6967 |
1.4243 |
|
1.3268 |
3.5163 |
3.9342 |
4.7763 |
4.9743 |
1.0815 |
2.3181 |
3.4906 |
4.2455 |
5.7066 |
6.0121 |
| C4 |
2.6967 |
1.4243 |
1.3268 |
| 3.9342 |
3.5163 |
4.9743 |
4.7763 |
2.3181 |
1.0815 |
4.2455 |
3.4906 |
6.0121 |
5.7066 |
| C5 |
1.4579 |
2.5099 |
3.5163 |
3.9342 |
| 2.3467 |
1.3712 |
2.3011 |
4.0672 |
4.8967 |
1.0839 |
3.3918 |
2.1932 |
3.3379 |
| C6 |
1.4579 |
2.5099 |
3.9342 |
3.5163 |
2.3467 |
| 2.3011 |
1.3712 |
4.8967 |
4.0672 |
3.3918 |
1.0839 |
3.3379 |
2.1932 |
| C7 |
2.2812 |
3.5900 |
4.7763 |
4.9743 |
1.3712 |
2.3011 |
|
1.4552 |
5.4113 |
5.8218 |
2.2060 |
3.3574 |
1.0850 |
2.2591 |
| C8 |
2.2812 |
3.5900 |
4.9743 |
4.7763 |
2.3011 |
1.3712 |
1.4552 |
| 5.8218 |
5.4113 |
3.3574 |
2.2060 |
2.2591 |
1.0850 |
| H9 |
3.5537 |
2.4187 |
1.0815 |
2.3181 |
4.0672 |
4.8967 |
5.4113 |
5.8218 |
| 3.1684 |
3.7520 |
5.2938 |
6.2370 |
6.8883 |
| H10 |
3.5537 |
2.4187 |
2.3181 |
1.0815 |
4.8967 |
4.0672 |
5.8218 |
5.4113 |
3.1684 |
| 5.2938 |
3.7520 |
6.8883 |
6.2370 |
| H11 |
2.2614 |
2.8902 |
3.4906 |
4.2455 |
1.0839 |
3.3918 |
2.2060 |
3.3574 |
3.7520 |
5.2938 |
| 4.4016 |
2.6709 |
4.3600 |
| H12 |
2.2614 |
2.8902 |
4.2455 |
3.4906 |
3.3918 |
1.0839 |
3.3574 |
2.2060 |
5.2938 |
3.7520 |
4.4016 |
| 4.3600 |
2.6709 |
| H13 |
3.3363 |
4.6069 |
5.7066 |
6.0121 |
2.1932 |
3.3379 |
1.0850 |
2.2591 |
6.2370 |
6.8883 |
2.6709 |
4.3600 |
| 2.6982 |
| H14 |
3.3363 |
4.6069 |
6.0121 |
5.7066 |
3.3379 |
2.1932 |
2.2591 |
1.0850 |
6.8883 |
6.2370 |
4.3600 |
2.6709 |
2.6982 |
|
Maximum atom distance is 6.8883Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
152.240 |
|
C1 |
C2 |
C4 |
152.240 |
|
C1 |
C5 |
C7 |
107.437 |
|
C1 |
C6 |
C8 |
107.437 |
|
C2 |
C1 |
C5 |
126.407 |
|
C2 |
C1 |
C6 |
126.407 |
|
C2 |
C3 |
C4 |
62.240 |
|
C2 |
C4 |
C3 |
62.240 |
|
C3 |
C2 |
C4 |
55.520 |
|
C5 |
C1 |
C6 |
107.187 |
|
C5 |
C7 |
C8 |
108.969 |
|
C6 |
C8 |
C7 |
108.969 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
125.015 |
|
C1 |
C6 |
H12 |
125.015 |
|
C2 |
C3 |
H9 |
149.393 |
|
C2 |
C4 |
H10 |
149.393 |
|
C3 |
C4 |
H10 |
148.367 |
|
C4 |
C3 |
H9 |
148.367 |
|
C5 |
C7 |
H13 |
126.088 |
|
C6 |
C8 |
H14 |
126.088 |
|
C7 |
C5 |
H11 |
127.548 |
|
C7 |
C8 |
H14 |
124.943 |
|
C8 |
C6 |
H12 |
127.548 |
|
C8 |
C7 |
H13 |
124.943 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.