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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 C12H10 (biphenyl)
1A D2
1910171554
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H INChIKey=ZUOUZKKEUPVFJK-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is D2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7443 |
|
0.7443 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7443 |
|
-0.7443 |
0.0000 |
0.0000 |
| C3 |
-0.4581 |
1.0975 |
1.4603 |
|
1.4603 |
1.0975 |
-0.4581 |
| C4 |
0.4581 |
-1.0975 |
1.4603 |
|
1.4603 |
-1.0975 |
0.4581 |
| C5 |
-0.4581 |
-1.0975 |
-1.4603 |
|
-1.4603 |
-1.0975 |
-0.4581 |
| C6 |
0.4581 |
1.0975 |
-1.4603 |
|
-1.4603 |
1.0975 |
0.4581 |
| C7 |
-0.4594 |
1.0979 |
2.8394 |
|
2.8394 |
1.0979 |
-0.4594 |
| C8 |
0.4594 |
-1.0979 |
2.8394 |
|
2.8394 |
-1.0979 |
0.4594 |
| C9 |
-0.4594 |
-1.0979 |
-2.8394 |
|
-2.8394 |
-1.0979 |
-0.4594 |
| C10 |
0.4594 |
1.0979 |
-2.8394 |
|
-2.8394 |
1.0979 |
0.4594 |
| C11 |
0.0000 |
0.0000 |
3.5351 |
|
3.5351 |
0.0000 |
0.0000 |
| C12 |
0.0000 |
0.0000 |
-3.5351 |
|
-3.5351 |
0.0000 |
0.0000 |
| H13 |
-0.8357 |
1.9495 |
0.9325 |
|
0.9325 |
1.9495 |
-0.8357 |
| H14 |
0.8357 |
-1.9495 |
0.9325 |
|
0.9325 |
-1.9495 |
0.8357 |
| H15 |
-0.8357 |
-1.9495 |
-0.9325 |
|
-0.9325 |
-1.9495 |
-0.8357 |
| H16 |
0.8357 |
1.9495 |
-0.9325 |
|
-0.9325 |
1.9495 |
0.8357 |
| H17 |
-0.8120 |
1.9595 |
3.3715 |
|
3.3715 |
1.9595 |
-0.8120 |
| H18 |
0.8120 |
-1.9595 |
3.3715 |
|
3.3715 |
-1.9595 |
0.8120 |
| H19 |
-0.8120 |
-1.9595 |
-3.3715 |
|
-3.3715 |
-1.9595 |
-0.8120 |
| H20 |
0.8120 |
1.9595 |
-3.3715 |
|
-3.3715 |
1.9595 |
0.8120 |
| H21 |
0.0000 |
0.0000 |
4.6070 |
|
4.6070 |
0.0000 |
0.0000 |
| H22 |
0.0000 |
0.0000 |
-4.6070 |
|
-4.6070 |
0.0000 |
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 |
H21 |
H22 |
| C1 |
|
1.4886 |
1.3882 |
1.3882 |
2.5049 |
2.5049 |
2.4095 |
2.4095 |
3.7761 |
3.7761 |
2.7907 |
4.2794 |
2.1294 |
2.1294 |
2.7038 |
2.7038 |
3.3765 |
3.3765 |
4.6302 |
4.6302 |
3.8627 |
5.3513 |
| C2 |
1.4886 |
| 2.5049 |
2.5049 |
1.3882 |
1.3882 |
3.7761 |
3.7761 |
2.4095 |
2.4095 |
4.2794 |
2.7907 |
2.7038 |
2.7038 |
2.1294 |
2.1294 |
4.6302 |
4.6302 |
3.3765 |
3.3765 |
5.3513 |
3.8627 |
| C3 |
1.3882 |
2.5049 |
| 2.3786 |
3.6535 |
3.0610 |
1.3791 |
2.7502 |
4.8277 |
4.3965 |
2.3914 |
5.1350 |
1.0710 |
3.3521 |
3.8926 |
2.8505 |
2.1262 |
3.8224 |
5.7285 |
5.0697 |
3.3639 |
6.1828 |
| C4 |
1.3882 |
2.5049 |
2.3786 |
| 3.0610 |
3.6535 |
2.7502 |
1.3791 |
4.3965 |
4.8277 |
2.3914 |
5.1350 |
3.3521 |
1.0710 |
2.8505 |
3.8926 |
3.8224 |
2.1262 |
5.0697 |
5.7285 |
3.3639 |
6.1828 |
| C5 |
2.5049 |
1.3882 |
3.6535 |
3.0610 |
| 2.3786 |
4.8277 |
4.3965 |
1.3791 |
2.7502 |
5.1350 |
2.3914 |
3.8926 |
2.8505 |
1.0710 |
3.3521 |
5.7285 |
5.0697 |
2.1262 |
3.8224 |
6.1828 |
3.3639 |
| C6 |
2.5049 |
1.3882 |
3.0610 |
3.6535 |
2.3786 |
| 4.3965 |
4.8277 |
2.7502 |
1.3791 |
5.1350 |
2.3914 |
2.8505 |
3.8926 |
3.3521 |
1.0710 |
5.0697 |
5.7285 |
3.8224 |
2.1262 |
6.1828 |
3.3639 |
| C7 |
2.4095 |
3.7761 |
1.3791 |
2.7502 |
4.8277 |
4.3965 |
| 2.3802 |
6.0884 |
5.7526 |
1.3785 |
6.4846 |
2.1220 |
3.8209 |
4.8636 |
4.0779 |
1.0723 |
3.3536 |
6.9315 |
6.3979 |
2.1310 |
7.5409 |
| C8 |
2.4095 |
3.7761 |
2.7502 |
1.3791 |
4.3965 |
4.8277 |
2.3802 |
| 5.7526 |
6.0884 |
1.3785 |
6.4846 |
3.8209 |
2.1220 |
4.0779 |
4.8636 |
3.3536 |
1.0723 |
6.3979 |
6.9315 |
2.1310 |
7.5409 |
| C9 |
3.7761 |
2.4095 |
4.8277 |
4.3965 |
1.3791 |
2.7502 |
6.0884 |
5.7526 |
| 2.3802 |
6.4846 |
1.3785 |
4.8636 |
4.0779 |
2.1220 |
3.8209 |
6.9315 |
6.3979 |
1.0723 |
3.3536 |
7.5409 |
2.1310 |
| C10 |
3.7761 |
2.4095 |
4.3965 |
4.8277 |
2.7502 |
1.3791 |
5.7526 |
6.0884 |
2.3802 |
| 6.4846 |
1.3785 |
4.0779 |
4.8636 |
3.8209 |
2.1220 |
6.3979 |
6.9315 |
3.3536 |
1.0723 |
7.5409 |
2.1310 |
| C11 |
2.7907 |
4.2794 |
2.3914 |
2.3914 |
5.1350 |
5.1350 |
1.3785 |
1.3785 |
6.4846 |
6.4846 |
| 7.0701 |
3.3574 |
3.3574 |
4.9455 |
4.9455 |
2.1273 |
2.1273 |
7.2249 |
7.2249 |
1.0719 |
8.1421 |
| C12 |
4.2794 |
2.7907 |
5.1350 |
5.1350 |
2.3914 |
2.3914 |
6.4846 |
6.4846 |
1.3785 |
1.3785 |
7.0701 |
| 4.9455 |
4.9455 |
3.3574 |
3.3574 |
7.2249 |
7.2249 |
2.1273 |
2.1273 |
8.1421 |
1.0719 |
| H13 |
2.1294 |
2.7038 |
1.0710 |
3.3521 |
3.8926 |
2.8505 |
2.1220 |
3.8209 |
4.8636 |
4.0779 |
3.3574 |
4.9455 |
| 4.2420 |
4.3220 |
2.5043 |
2.4391 |
4.8932 |
5.8142 |
4.6086 |
4.2427 |
5.9317 |
| H14 |
2.1294 |
2.7038 |
3.3521 |
1.0710 |
2.8505 |
3.8926 |
3.8209 |
2.1220 |
4.0779 |
4.8636 |
3.3574 |
4.9455 |
4.2420 |
| 2.5043 |
4.3220 |
4.8932 |
2.4391 |
4.6086 |
5.8142 |
4.2427 |
5.9317 |
| H15 |
2.7038 |
2.1294 |
3.8926 |
2.8505 |
1.0710 |
3.3521 |
4.8636 |
4.0779 |
2.1220 |
3.8209 |
4.9455 |
3.3574 |
4.3220 |
2.5043 |
| 4.2420 |
5.8142 |
4.6086 |
2.4391 |
4.8932 |
5.9317 |
4.2427 |
| H16 |
2.7038 |
2.1294 |
2.8505 |
3.8926 |
3.3521 |
1.0710 |
4.0779 |
4.8636 |
3.8209 |
2.1220 |
4.9455 |
3.3574 |
2.5043 |
4.3220 |
4.2420 |
| 4.6086 |
5.8142 |
4.8932 |
2.4391 |
5.9317 |
4.2427 |
| H17 |
3.3765 |
4.6302 |
2.1262 |
3.8224 |
5.7285 |
5.0697 |
1.0723 |
3.3536 |
6.9315 |
6.3979 |
2.1273 |
7.2249 |
2.4391 |
4.8932 |
5.8142 |
4.6086 |
| 4.2421 |
7.7991 |
6.9358 |
2.4547 |
8.2556 |
| H18 |
3.3765 |
4.6302 |
3.8224 |
2.1262 |
5.0697 |
5.7285 |
3.3536 |
1.0723 |
6.3979 |
6.9315 |
2.1273 |
7.2249 |
4.8932 |
2.4391 |
4.6086 |
5.8142 |
4.2421 |
| 6.9358 |
7.7991 |
2.4547 |
8.2556 |
| H19 |
4.6302 |
3.3765 |
5.7285 |
5.0697 |
2.1262 |
3.8224 |
6.9315 |
6.3979 |
1.0723 |
3.3536 |
7.2249 |
2.1273 |
5.8142 |
4.6086 |
2.4391 |
4.8932 |
7.7991 |
6.9358 |
| 4.2421 |
8.2556 |
2.4547 |
| H20 |
4.6302 |
3.3765 |
5.0697 |
5.7285 |
3.8224 |
2.1262 |
6.3979 |
6.9315 |
3.3536 |
1.0723 |
7.2249 |
2.1273 |
4.6086 |
5.8142 |
4.8932 |
2.4391 |
6.9358 |
7.7991 |
4.2421 |
| 8.2556 |
2.4547 |
| H21 |
3.8627 |
5.3513 |
3.3639 |
3.3639 |
6.1828 |
6.1828 |
2.1310 |
2.1310 |
7.5409 |
7.5409 |
1.0719 |
8.1421 |
4.2427 |
4.2427 |
5.9317 |
5.9317 |
2.4547 |
2.4547 |
8.2556 |
8.2556 |
| 9.2140 |
| H22 |
5.3513 |
3.8627 |
6.1828 |
6.1828 |
3.3639 |
3.3639 |
7.5409 |
7.5409 |
2.1310 |
2.1310 |
8.1421 |
1.0719 |
5.9317 |
5.9317 |
4.2427 |
4.2427 |
8.2556 |
8.2556 |
2.4547 |
2.4547 |
9.2140 |
|
Maximum atom distance is 9.2140Å
between atoms H21 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
121.049 |
|
C1 |
C2 |
C6 |
121.049 |
|
C1 |
C3 |
C7 |
121.084 |
|
C1 |
C4 |
C8 |
121.084 |
|
C2 |
C1 |
C3 |
121.049 |
|
C2 |
C1 |
C4 |
121.049 |
|
C2 |
C5 |
C9 |
121.084 |
|
C2 |
C6 |
C10 |
121.084 |
|
C3 |
C1 |
C4 |
117.901 |
|
C3 |
C7 |
C11 |
120.274 |
|
C4 |
C8 |
C11 |
120.274 |
|
C5 |
C2 |
C6 |
117.901 |
|
C5 |
C9 |
C12 |
120.274 |
|
C6 |
C10 |
C12 |
120.274 |
|
C7 |
C11 |
C8 |
119.382 |
|
C9 |
C12 |
C10 |
119.382 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
119.412 |
|
C1 |
C4 |
H14 |
119.412 |
|
C2 |
C5 |
H15 |
119.412 |
|
C2 |
C6 |
H16 |
119.412 |
|
C3 |
C7 |
H17 |
119.787 |
|
C4 |
C8 |
H18 |
119.787 |
|
C5 |
C9 |
H19 |
119.787 |
|
C6 |
C10 |
H20 |
119.787 |
|
C7 |
C3 |
H13 |
119.491 |
|
C7 |
C11 |
H21 |
120.309 |
|
C8 |
C4 |
H14 |
119.491 |
|
C8 |
C11 |
H21 |
120.309 |
|
C9 |
C5 |
H15 |
119.491 |
|
C9 |
C12 |
H22 |
120.309 |
|
C10 |
C6 |
H16 |
119.491 |
|
C10 |
C12 |
H22 |
120.309 |
|
C11 |
C7 |
H17 |
119.938 |
|
C11 |
C8 |
H18 |
119.938 |
|
C12 |
C9 |
H19 |
119.938 |
|
C12 |
C10 |
H20 |
119.938 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.