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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
wB97X-D/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 |
-0.0401 |
|
-0.0401 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.2956 |
|
1.2956 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.6572 |
2.5650 |
|
2.5650 |
0.6572 |
0.0000 |
| C4 |
0.0000 |
-0.6572 |
2.5650 |
|
2.5650 |
-0.6572 |
0.0000 |
| C5 |
0.0000 |
1.1629 |
-0.9140 |
|
-0.9140 |
1.1629 |
0.0000 |
| C6 |
0.0000 |
-1.1629 |
-0.9140 |
|
-0.9140 |
-1.1629 |
0.0000 |
| C7 |
0.0000 |
0.7336 |
-2.1881 |
|
-2.1881 |
0.7336 |
0.0000 |
| C8 |
0.0000 |
-0.7336 |
-2.1881 |
|
-2.1881 |
-0.7336 |
0.0000 |
| H9 |
0.0000 |
1.5910 |
3.0973 |
|
3.0973 |
1.5910 |
0.0000 |
| H10 |
0.0000 |
-1.5910 |
3.0973 |
|
3.0973 |
-1.5910 |
0.0000 |
| H11 |
0.0000 |
2.1823 |
-0.5593 |
|
-0.5593 |
2.1823 |
0.0000 |
| H12 |
0.0000 |
-2.1823 |
-0.5593 |
|
-0.5593 |
-2.1823 |
0.0000 |
| H13 |
0.0000 |
1.3361 |
-3.0824 |
|
-3.0824 |
1.3361 |
0.0000 |
| H14 |
0.0000 |
-1.3361 |
-3.0824 |
|
-3.0824 |
-1.3361 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3358 |
2.6868 |
2.6868 |
1.4546 |
1.4546 |
2.2698 |
2.2698 |
3.5178 |
3.5178 |
2.2432 |
2.2432 |
3.3227 |
3.3227 |
| C2 |
1.3358 |
|
1.4294 |
1.4294 |
2.4969 |
2.4969 |
3.5601 |
3.5601 |
2.4036 |
2.4036 |
2.8641 |
2.8641 |
4.5774 |
4.5774 |
| C3 |
2.6868 |
1.4294 |
|
1.3143 |
3.5156 |
3.9263 |
4.7537 |
4.9524 |
1.0749 |
2.3103 |
3.4767 |
4.2218 |
5.6881 |
5.9889 |
| C4 |
2.6868 |
1.4294 |
1.3143 |
| 3.9263 |
3.5156 |
4.9524 |
4.7537 |
2.3103 |
1.0749 |
4.2218 |
3.4767 |
5.9889 |
5.6881 |
| C5 |
1.4546 |
2.4969 |
3.5156 |
3.9263 |
| 2.3257 |
1.3445 |
2.2847 |
4.0341 |
4.8656 |
1.0794 |
3.3639 |
2.1753 |
3.3086 |
| C6 |
1.4546 |
2.4969 |
3.9263 |
3.5156 |
2.3257 |
| 2.2847 |
1.3445 |
4.8656 |
4.0341 |
3.3639 |
1.0794 |
3.3086 |
2.1753 |
| C7 |
2.2698 |
3.5601 |
4.7537 |
4.9524 |
1.3445 |
2.2847 |
|
1.4672 |
5.3545 |
5.7740 |
2.1798 |
3.3399 |
1.0784 |
2.2546 |
| C8 |
2.2698 |
3.5601 |
4.9524 |
4.7537 |
2.2847 |
1.3445 |
1.4672 |
| 5.7740 |
5.3545 |
3.3399 |
2.1798 |
2.2546 |
1.0784 |
| H9 |
3.5178 |
2.4036 |
1.0749 |
2.3103 |
4.0341 |
4.8656 |
5.3545 |
5.7740 |
| 3.1820 |
3.7041 |
5.2544 |
6.1850 |
6.8379 |
| H10 |
3.5178 |
2.4036 |
2.3103 |
1.0749 |
4.8656 |
4.0341 |
5.7740 |
5.3545 |
3.1820 |
| 5.2544 |
3.7041 |
6.8379 |
6.1850 |
| H11 |
2.2432 |
2.8641 |
3.4767 |
4.2218 |
1.0794 |
3.3639 |
2.1798 |
3.3399 |
3.7041 |
5.2544 |
| 4.3646 |
2.6612 |
4.3295 |
| H12 |
2.2432 |
2.8641 |
4.2218 |
3.4767 |
3.3639 |
1.0794 |
3.3399 |
2.1798 |
5.2544 |
3.7041 |
4.3646 |
| 4.3295 |
2.6612 |
| H13 |
3.3227 |
4.5774 |
5.6881 |
5.9889 |
2.1753 |
3.3086 |
1.0784 |
2.2546 |
6.1850 |
6.8379 |
2.6612 |
4.3295 |
| 2.6721 |
| H14 |
3.3227 |
4.5774 |
5.9889 |
5.6881 |
3.3086 |
2.1753 |
2.2546 |
1.0784 |
6.8379 |
6.1850 |
4.3295 |
2.6612 |
2.6721 |
|
Maximum atom distance is 6.8379Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
152.630 |
|
C1 |
C2 |
C4 |
152.630 |
|
C1 |
C5 |
C7 |
108.304 |
|
C1 |
C6 |
C8 |
108.304 |
|
C2 |
C1 |
C5 |
126.924 |
|
C2 |
C1 |
C6 |
126.924 |
|
C2 |
C3 |
C4 |
62.630 |
|
C2 |
C4 |
C3 |
62.630 |
|
C3 |
C2 |
C4 |
54.741 |
|
C5 |
C1 |
C6 |
106.152 |
|
C5 |
C7 |
C8 |
108.620 |
|
C6 |
C8 |
C7 |
108.620 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
123.893 |
|
C1 |
C6 |
H12 |
123.893 |
|
C2 |
C3 |
H9 |
147.053 |
|
C2 |
C4 |
H10 |
147.053 |
|
C3 |
C4 |
H10 |
150.318 |
|
C4 |
C3 |
H9 |
150.318 |
|
C5 |
C7 |
H13 |
127.415 |
|
C6 |
C8 |
H14 |
127.415 |
|
C7 |
C5 |
H11 |
127.803 |
|
C7 |
C8 |
H14 |
123.966 |
|
C8 |
C6 |
H12 |
127.803 |
|
C8 |
C7 |
H13 |
123.966 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.