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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 C12H8 (biphenylene)
1Ag D2H
1910171554
InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H INChIKey=IFVTZJHWGZSXFD-UHFFFAOYSA-N
PBE1PBE/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7097 |
0.7513 |
|
0.7513 |
0.7097 |
0.0000 |
| C2 |
0.0000 |
0.7097 |
-0.7513 |
|
-0.7513 |
0.7097 |
0.0000 |
| C3 |
0.0000 |
-0.7097 |
0.7513 |
|
0.7513 |
-0.7097 |
0.0000 |
| C4 |
0.0000 |
-0.7097 |
-0.7513 |
|
-0.7513 |
-0.7097 |
0.0000 |
| C5 |
0.0000 |
1.4440 |
1.9096 |
|
1.9096 |
1.4440 |
0.0000 |
| C6 |
0.0000 |
0.6942 |
3.1119 |
|
3.1119 |
0.6942 |
0.0000 |
| C7 |
0.0000 |
-0.6942 |
3.1119 |
|
3.1119 |
-0.6942 |
0.0000 |
| C8 |
0.0000 |
-1.4440 |
1.9096 |
|
1.9096 |
-1.4440 |
0.0000 |
| C9 |
0.0000 |
1.4440 |
-1.9096 |
|
-1.9096 |
1.4440 |
0.0000 |
| C10 |
0.0000 |
0.6942 |
-3.1119 |
|
-3.1119 |
0.6942 |
0.0000 |
| C11 |
0.0000 |
-0.6942 |
-3.1119 |
|
-3.1119 |
-0.6942 |
0.0000 |
| C12 |
0.0000 |
-1.4440 |
-1.9096 |
|
-1.9096 |
-1.4440 |
0.0000 |
| H13 |
0.0000 |
2.5296 |
1.9296 |
|
1.9296 |
2.5296 |
0.0000 |
| H14 |
0.0000 |
1.2210 |
4.0622 |
|
4.0622 |
1.2210 |
0.0000 |
| H15 |
0.0000 |
-1.2210 |
4.0622 |
|
4.0622 |
-1.2210 |
0.0000 |
| H16 |
0.0000 |
-2.5296 |
1.9296 |
|
1.9296 |
-2.5296 |
0.0000 |
| H17 |
0.0000 |
2.5296 |
-1.9296 |
|
-1.9296 |
2.5296 |
0.0000 |
| H18 |
0.0000 |
1.2210 |
-4.0622 |
|
-4.0622 |
1.2210 |
0.0000 |
| H19 |
0.0000 |
-1.2210 |
-4.0622 |
|
-4.0622 |
-1.2210 |
0.0000 |
| H20 |
0.0000 |
-2.5296 |
-1.9296 |
|
-1.9296 |
-2.5296 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
C11 |
C12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5027 |
1.4193 |
2.0670 |
1.3714 |
2.3606 |
2.7465 |
2.4453 |
2.7604 |
3.8633 |
4.1104 |
3.4233 |
2.1681 |
3.3501 |
3.8326 |
3.4469 |
3.2403 |
4.8406 |
5.1862 |
4.2048 |
| C2 |
1.5027 |
| 2.0670 |
1.4193 |
2.7604 |
3.8633 |
4.1104 |
3.4233 |
1.3714 |
2.3606 |
2.7465 |
2.4453 |
3.2403 |
4.8406 |
5.1862 |
4.2048 |
2.1681 |
3.3501 |
3.8326 |
3.4469 |
| C3 |
1.4193 |
2.0670 |
|
1.5027 |
2.4453 |
2.7465 |
2.3606 |
1.3714 |
3.4233 |
4.1104 |
3.8633 |
2.7604 |
3.4469 |
3.8326 |
3.3501 |
2.1681 |
4.2048 |
5.1862 |
4.8406 |
3.2403 |
| C4 |
2.0670 |
1.4193 |
1.5027 |
| 3.4233 |
4.1104 |
3.8633 |
2.7604 |
2.4453 |
2.7465 |
2.3606 |
1.3714 |
4.2048 |
5.1862 |
4.8406 |
3.2403 |
3.4469 |
3.8326 |
3.3501 |
2.1681 |
| C5 |
1.3714 |
2.7604 |
2.4453 |
3.4233 |
|
1.4170 |
2.4530 |
2.8879 |
3.8192 |
5.0772 |
5.4578 |
4.7881 |
1.0859 |
2.1641 |
3.4257 |
3.9737 |
3.9897 |
5.9759 |
6.5394 |
5.5253 |
| C6 |
2.3606 |
3.8633 |
2.7465 |
4.1104 |
1.4170 |
|
1.3883 |
2.4530 |
5.0772 |
6.2238 |
6.3768 |
5.4578 |
2.1833 |
1.0865 |
2.1379 |
3.4338 |
5.3652 |
7.1934 |
7.4253 |
5.9841 |
| C7 |
2.7465 |
4.1104 |
2.3606 |
3.8633 |
2.4530 |
1.3883 |
|
1.4170 |
5.4578 |
6.3768 |
6.2238 |
5.0772 |
3.4338 |
2.1379 |
1.0865 |
2.1833 |
5.9841 |
7.4253 |
7.1934 |
5.3652 |
| C8 |
2.4453 |
3.4233 |
1.3714 |
2.7604 |
2.8879 |
2.4530 |
1.4170 |
| 4.7881 |
5.4578 |
5.0772 |
3.8192 |
3.9737 |
3.4257 |
2.1641 |
1.0859 |
5.5253 |
6.5394 |
5.9759 |
3.9897 |
| C9 |
2.7604 |
1.3714 |
3.4233 |
2.4453 |
3.8192 |
5.0772 |
5.4578 |
4.7881 |
|
1.4170 |
2.4530 |
2.8879 |
3.9897 |
5.9759 |
6.5394 |
5.5253 |
1.0859 |
2.1641 |
3.4257 |
3.9737 |
| C10 |
3.8633 |
2.3606 |
4.1104 |
2.7465 |
5.0772 |
6.2238 |
6.3768 |
5.4578 |
1.4170 |
|
1.3883 |
2.4530 |
5.3652 |
7.1934 |
7.4253 |
5.9841 |
2.1833 |
1.0865 |
2.1379 |
3.4338 |
| C11 |
4.1104 |
2.7465 |
3.8633 |
2.3606 |
5.4578 |
6.3768 |
6.2238 |
5.0772 |
2.4530 |
1.3883 |
|
1.4170 |
5.9841 |
7.4253 |
7.1934 |
5.3652 |
3.4338 |
2.1379 |
1.0865 |
2.1833 |
| C12 |
3.4233 |
2.4453 |
2.7604 |
1.3714 |
4.7881 |
5.4578 |
5.0772 |
3.8192 |
2.8879 |
2.4530 |
1.4170 |
| 5.5253 |
6.5394 |
5.9759 |
3.9897 |
3.9737 |
3.4257 |
2.1641 |
1.0859 |
| H13 |
2.1681 |
3.2403 |
3.4469 |
4.2048 |
1.0859 |
2.1833 |
3.4338 |
3.9737 |
3.9897 |
5.3652 |
5.9841 |
5.5253 |
| 2.5021 |
4.3145 |
5.0593 |
3.8592 |
6.1330 |
7.0688 |
6.3631 |
| H14 |
3.3501 |
4.8406 |
3.8326 |
5.1862 |
2.1641 |
1.0865 |
2.1379 |
3.4257 |
5.9759 |
7.1934 |
7.4253 |
6.5394 |
2.5021 |
| 2.4419 |
4.3145 |
6.1330 |
8.1243 |
8.4834 |
7.0688 |
| H15 |
3.8326 |
5.1862 |
3.3501 |
4.8406 |
3.4257 |
2.1379 |
1.0865 |
2.1641 |
6.5394 |
7.4253 |
7.1934 |
5.9759 |
4.3145 |
2.4419 |
| 2.5021 |
7.0688 |
8.4834 |
8.1243 |
6.1330 |
| H16 |
3.4469 |
4.2048 |
2.1681 |
3.2403 |
3.9737 |
3.4338 |
2.1833 |
1.0859 |
5.5253 |
5.9841 |
5.3652 |
3.9897 |
5.0593 |
4.3145 |
2.5021 |
| 6.3631 |
7.0688 |
6.1330 |
3.8592 |
| H17 |
3.2403 |
2.1681 |
4.2048 |
3.4469 |
3.9897 |
5.3652 |
5.9841 |
5.5253 |
1.0859 |
2.1833 |
3.4338 |
3.9737 |
3.8592 |
6.1330 |
7.0688 |
6.3631 |
| 2.5021 |
4.3145 |
5.0593 |
| H18 |
4.8406 |
3.3501 |
5.1862 |
3.8326 |
5.9759 |
7.1934 |
7.4253 |
6.5394 |
2.1641 |
1.0865 |
2.1379 |
3.4257 |
6.1330 |
8.1243 |
8.4834 |
7.0688 |
2.5021 |
| 2.4419 |
4.3145 |
| H19 |
5.1862 |
3.8326 |
4.8406 |
3.3501 |
6.5394 |
7.4253 |
7.1934 |
5.9759 |
3.4257 |
2.1379 |
1.0865 |
2.1641 |
7.0688 |
8.4834 |
8.1243 |
6.1330 |
4.3145 |
2.4419 |
| 2.5021 |
| H20 |
4.2048 |
3.4469 |
3.2403 |
2.1681 |
5.5253 |
5.9841 |
5.3652 |
3.9897 |
3.9737 |
3.4338 |
2.1833 |
1.0859 |
6.3631 |
7.0688 |
6.1330 |
3.8592 |
5.0593 |
4.3145 |
2.5021 |
|
Maximum atom distance is 8.4834Å
between atoms H14 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.000 |
|
C1 |
C2 |
C9 |
147.626 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.374 |
|
C1 |
C5 |
C6 |
115.678 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.626 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.374 |
|
C2 |
C9 |
C10 |
115.678 |
|
C3 |
C1 |
C5 |
122.374 |
|
C3 |
C4 |
C12 |
147.626 |
|
C3 |
C8 |
C7 |
115.678 |
|
C4 |
C2 |
C9 |
122.374 |
|
C4 |
C3 |
C8 |
147.626 |
|
C4 |
C12 |
C11 |
115.678 |
|
C5 |
C6 |
C7 |
121.948 |
|
C6 |
C7 |
C8 |
121.948 |
|
C9 |
C10 |
C11 |
121.948 |
|
C10 |
C11 |
C12 |
121.948 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.429 |
|
C2 |
C9 |
H17 |
123.429 |
|
C3 |
C8 |
H16 |
123.429 |
|
C4 |
C12 |
H20 |
123.429 |
|
C5 |
C6 |
H14 |
119.049 |
|
C6 |
C5 |
H13 |
120.893 |
|
C6 |
C7 |
H15 |
119.003 |
|
C7 |
C6 |
H14 |
119.003 |
|
C7 |
C8 |
H16 |
120.893 |
|
C8 |
C7 |
H15 |
119.049 |
|
C9 |
C10 |
H18 |
119.049 |
|
C10 |
C9 |
H17 |
120.893 |
|
C10 |
C11 |
H19 |
119.003 |
|
C11 |
C10 |
H18 |
119.003 |
|
C11 |
C12 |
H20 |
120.893 |
|
C12 |
C11 |
H19 |
119.049 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.