|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBE/6-31G(2df,p)
Point group is D2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7413 |
|
0.7413 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7413 |
|
-0.7413 |
0.0000 |
0.0000 |
| C3 |
-0.3816 |
1.1466 |
1.4664 |
|
1.4664 |
1.1466 |
-0.3816 |
| C4 |
0.3816 |
-1.1466 |
1.4664 |
|
1.4664 |
-1.1466 |
0.3816 |
| C5 |
-0.3816 |
-1.1466 |
-1.4664 |
|
-1.4664 |
-1.1466 |
-0.3816 |
| C6 |
0.3816 |
1.1466 |
-1.4664 |
|
-1.4664 |
1.1466 |
0.3816 |
| C7 |
-0.3820 |
1.1470 |
2.8637 |
|
2.8637 |
1.1470 |
-0.3820 |
| C8 |
0.3820 |
-1.1470 |
2.8637 |
|
2.8637 |
-1.1470 |
0.3820 |
| C9 |
-0.3820 |
-1.1470 |
-2.8637 |
|
-2.8637 |
-1.1470 |
-0.3820 |
| C10 |
0.3820 |
1.1470 |
-2.8637 |
|
-2.8637 |
1.1470 |
0.3820 |
| C11 |
0.0000 |
0.0000 |
3.5693 |
|
3.5693 |
0.0000 |
0.0000 |
| C12 |
0.0000 |
0.0000 |
-3.5693 |
|
-3.5693 |
0.0000 |
0.0000 |
| H13 |
-0.7086 |
2.0377 |
0.9234 |
|
0.9234 |
2.0377 |
-0.7086 |
| H14 |
0.7086 |
-2.0377 |
0.9234 |
|
0.9234 |
-2.0377 |
0.7086 |
| H15 |
-0.7086 |
-2.0377 |
-0.9234 |
|
-0.9234 |
-2.0377 |
-0.7086 |
| H16 |
0.7086 |
2.0377 |
-0.9234 |
|
-0.9234 |
2.0377 |
0.7086 |
| H17 |
-0.6908 |
2.0459 |
3.4044 |
|
3.4044 |
2.0459 |
-0.6908 |
| H18 |
0.6908 |
-2.0459 |
3.4044 |
|
3.4044 |
-2.0459 |
0.6908 |
| H19 |
-0.6908 |
-2.0459 |
-3.4044 |
|
-3.4044 |
-2.0459 |
-0.6908 |
| H20 |
0.6908 |
2.0459 |
-3.4044 |
|
-3.4044 |
2.0459 |
0.6908 |
| H21 |
0.0000 |
0.0000 |
4.6624 |
|
4.6624 |
0.0000 |
0.0000 |
| H22 |
0.0000 |
0.0000 |
-4.6624 |
|
-4.6624 |
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 |
|
1.4825 |
1.4093 |
1.4093 |
2.5168 |
2.5168 |
2.4425 |
2.4425 |
3.8022 |
3.8022 |
2.8280 |
4.3105 |
2.1650 |
2.1650 |
2.7249 |
2.7249 |
3.4285 |
3.4285 |
4.6743 |
4.6743 |
3.9211 |
5.4036 |
| C2 |
1.4825 |
| 2.5168 |
2.5168 |
1.4093 |
1.4093 |
3.8022 |
3.8022 |
2.4425 |
2.4425 |
4.3105 |
2.8280 |
2.7249 |
2.7249 |
2.1650 |
2.1650 |
4.6743 |
4.6743 |
3.4285 |
3.4285 |
5.4036 |
3.9211 |
| C3 |
1.4093 |
2.5168 |
| 2.4169 |
3.7229 |
3.0305 |
1.3973 |
2.7921 |
4.9000 |
4.3969 |
2.4254 |
5.1786 |
1.0935 |
3.4093 |
3.9947 |
2.7737 |
2.1587 |
3.8856 |
5.8320 |
5.0678 |
3.4168 |
6.2468 |
| C4 |
1.4093 |
2.5168 |
2.4169 |
| 3.0305 |
3.7229 |
2.7921 |
1.3973 |
4.3969 |
4.9000 |
2.4254 |
5.1786 |
3.4093 |
1.0935 |
2.7737 |
3.9947 |
3.8856 |
2.1587 |
5.0678 |
5.8320 |
3.4168 |
6.2468 |
| C5 |
2.5168 |
1.4093 |
3.7229 |
3.0305 |
| 2.4169 |
4.9000 |
4.3969 |
1.3973 |
2.7921 |
5.1786 |
2.4254 |
3.9947 |
2.7737 |
1.0935 |
3.4093 |
5.8320 |
5.0678 |
2.1587 |
3.8856 |
6.2468 |
3.4168 |
| C6 |
2.5168 |
1.4093 |
3.0305 |
3.7229 |
2.4169 |
| 4.3969 |
4.9000 |
2.7921 |
1.3973 |
5.1786 |
2.4254 |
2.7737 |
3.9947 |
3.4093 |
1.0935 |
5.0678 |
5.8320 |
3.8856 |
2.1587 |
6.2468 |
3.4168 |
| C7 |
2.4425 |
3.8022 |
1.3973 |
2.7921 |
4.9000 |
4.3969 |
| 2.4178 |
6.1696 |
5.7780 |
1.3998 |
6.5455 |
2.1598 |
3.8853 |
4.9588 |
4.0403 |
1.0935 |
3.4113 |
7.0411 |
6.4224 |
2.1672 |
7.6225 |
| C8 |
2.4425 |
3.8022 |
2.7921 |
1.3973 |
4.3969 |
4.9000 |
2.4178 |
| 5.7780 |
6.1696 |
1.3998 |
6.5455 |
3.8853 |
2.1598 |
4.0403 |
4.9588 |
3.4113 |
1.0935 |
6.4224 |
7.0411 |
2.1672 |
7.6225 |
| C9 |
3.8022 |
2.4425 |
4.9000 |
4.3969 |
1.3973 |
2.7921 |
6.1696 |
5.7780 |
| 2.4178 |
6.5455 |
1.3998 |
4.9588 |
4.0403 |
2.1598 |
3.8853 |
7.0411 |
6.4224 |
1.0935 |
3.4113 |
7.6225 |
2.1672 |
| C10 |
3.8022 |
2.4425 |
4.3969 |
4.9000 |
2.7921 |
1.3973 |
5.7780 |
6.1696 |
2.4178 |
| 6.5455 |
1.3998 |
4.0403 |
4.9588 |
3.8853 |
2.1598 |
6.4224 |
7.0411 |
3.4113 |
1.0935 |
7.6225 |
2.1672 |
| C11 |
2.8280 |
4.3105 |
2.4254 |
2.4254 |
5.1786 |
5.1786 |
1.3998 |
1.3998 |
6.5455 |
6.5455 |
| 7.1386 |
3.4139 |
3.4139 |
4.9838 |
4.9838 |
2.1656 |
2.1656 |
7.3003 |
7.3003 |
1.0931 |
8.2317 |
| C12 |
4.3105 |
2.8280 |
5.1786 |
5.1786 |
2.4254 |
2.4254 |
6.5455 |
6.5455 |
1.3998 |
1.3998 |
7.1386 |
| 4.9838 |
4.9838 |
3.4139 |
3.4139 |
7.3003 |
7.3003 |
2.1656 |
2.1656 |
8.2317 |
1.0931 |
| H13 |
2.1650 |
2.7249 |
1.0935 |
3.4093 |
3.9947 |
2.7737 |
2.1598 |
3.8853 |
4.9588 |
4.0403 |
3.4139 |
4.9838 |
| 4.3147 |
4.4742 |
2.3279 |
2.4811 |
4.9788 |
5.9502 |
4.5484 |
4.3168 |
5.9879 |
| H14 |
2.1650 |
2.7249 |
3.4093 |
1.0935 |
2.7737 |
3.9947 |
3.8853 |
2.1598 |
4.0403 |
4.9588 |
3.4139 |
4.9838 |
4.3147 |
| 2.3279 |
4.4742 |
4.9788 |
2.4811 |
4.5484 |
5.9502 |
4.3168 |
5.9879 |
| H15 |
2.7249 |
2.1650 |
3.9947 |
2.7737 |
1.0935 |
3.4093 |
4.9588 |
4.0403 |
2.1598 |
3.8853 |
4.9838 |
3.4139 |
4.4742 |
2.3279 |
| 4.3147 |
5.9502 |
4.5484 |
2.4811 |
4.9788 |
5.9879 |
4.3168 |
| H16 |
2.7249 |
2.1650 |
2.7737 |
3.9947 |
3.4093 |
1.0935 |
4.0403 |
4.9588 |
3.8853 |
2.1598 |
4.9838 |
3.4139 |
2.3279 |
4.4742 |
4.3147 |
| 4.5484 |
5.9502 |
4.9788 |
2.4811 |
5.9879 |
4.3168 |
| H17 |
3.4285 |
4.6743 |
2.1587 |
3.8856 |
5.8320 |
5.0678 |
1.0935 |
3.4113 |
7.0411 |
6.4224 |
2.1656 |
7.3003 |
2.4811 |
4.9788 |
5.9502 |
4.5484 |
| 4.3186 |
7.9436 |
6.9475 |
2.4991 |
8.3507 |
| H18 |
3.4285 |
4.6743 |
3.8856 |
2.1587 |
5.0678 |
5.8320 |
3.4113 |
1.0935 |
6.4224 |
7.0411 |
2.1656 |
7.3003 |
4.9788 |
2.4811 |
4.5484 |
5.9502 |
4.3186 |
| 6.9475 |
7.9436 |
2.4991 |
8.3507 |
| H19 |
4.6743 |
3.4285 |
5.8320 |
5.0678 |
2.1587 |
3.8856 |
7.0411 |
6.4224 |
1.0935 |
3.4113 |
7.3003 |
2.1656 |
5.9502 |
4.5484 |
2.4811 |
4.9788 |
7.9436 |
6.9475 |
| 4.3186 |
8.3507 |
2.4991 |
| H20 |
4.6743 |
3.4285 |
5.0678 |
5.8320 |
3.8856 |
2.1587 |
6.4224 |
7.0411 |
3.4113 |
1.0935 |
7.3003 |
2.1656 |
4.5484 |
5.9502 |
4.9788 |
2.4811 |
6.9475 |
7.9436 |
4.3186 |
| 8.3507 |
2.4991 |
| H21 |
3.9211 |
5.4036 |
3.4168 |
3.4168 |
6.2468 |
6.2468 |
2.1672 |
2.1672 |
7.6225 |
7.6225 |
1.0931 |
8.2317 |
4.3168 |
4.3168 |
5.9879 |
5.9879 |
2.4991 |
2.4991 |
8.3507 |
8.3507 |
| 9.3248 |
| H22 |
5.4036 |
3.9211 |
6.2468 |
6.2468 |
3.4168 |
3.4168 |
7.6225 |
7.6225 |
2.1672 |
2.1672 |
8.2317 |
1.0931 |
5.9879 |
5.9879 |
4.3168 |
4.3168 |
8.3507 |
8.3507 |
2.4991 |
2.4991 |
9.3248 |
|
Maximum atom distance is 9.3248Å
between atoms H21 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.966 |
|
C1 |
C2 |
C6 |
120.966 |
|
C1 |
C3 |
C7 |
120.984 |
|
C1 |
C4 |
C8 |
120.984 |
|
C2 |
C1 |
C3 |
120.966 |
|
C2 |
C1 |
C4 |
120.966 |
|
C2 |
C5 |
C9 |
120.984 |
|
C2 |
C6 |
C10 |
120.984 |
|
C3 |
C1 |
C4 |
118.068 |
|
C3 |
C7 |
C11 |
120.254 |
|
C4 |
C8 |
C11 |
120.254 |
|
C5 |
C2 |
C6 |
118.068 |
|
C5 |
C9 |
C12 |
120.254 |
|
C6 |
C10 |
C12 |
120.254 |
|
C7 |
C11 |
C8 |
119.457 |
|
C9 |
C12 |
C10 |
119.457 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
119.237 |
|
C1 |
C4 |
H14 |
119.237 |
|
C2 |
C5 |
H15 |
119.237 |
|
C2 |
C6 |
H16 |
119.237 |
|
C3 |
C7 |
H17 |
119.653 |
|
C4 |
C8 |
H18 |
119.653 |
|
C5 |
C9 |
H19 |
119.653 |
|
C6 |
C10 |
H20 |
119.653 |
|
C7 |
C3 |
H13 |
119.756 |
|
C7 |
C11 |
H21 |
120.272 |
|
C8 |
C4 |
H14 |
119.756 |
|
C8 |
C11 |
H21 |
120.272 |
|
C9 |
C5 |
H15 |
119.756 |
|
C9 |
C12 |
H22 |
120.272 |
|
C10 |
C6 |
H16 |
119.756 |
|
C10 |
C12 |
H22 |
120.272 |
|
C11 |
C7 |
H17 |
120.091 |
|
C11 |
C8 |
H18 |
120.091 |
|
C12 |
C9 |
H19 |
120.091 |
|
C12 |
C10 |
H20 |
120.091 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.