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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 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
MP3=FULL/6-31G*
Point group is D2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7432 |
|
0.7432 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7432 |
|
-0.7432 |
0.0000 |
0.0000 |
| C3 |
-0.4610 |
1.1115 |
1.4601 |
|
1.4601 |
1.1115 |
-0.4610 |
| C4 |
0.4610 |
-1.1115 |
1.4601 |
|
1.4601 |
-1.1115 |
0.4610 |
| C5 |
-0.4610 |
-1.1115 |
-1.4601 |
|
-1.4601 |
-1.1115 |
-0.4610 |
| C6 |
0.4610 |
1.1115 |
-1.4601 |
|
-1.4601 |
1.1115 |
0.4610 |
| C7 |
-0.4602 |
1.1122 |
2.8523 |
|
2.8523 |
1.1122 |
-0.4602 |
| C8 |
0.4602 |
-1.1122 |
2.8523 |
|
2.8523 |
-1.1122 |
0.4602 |
| C9 |
-0.4602 |
-1.1122 |
-2.8523 |
|
-2.8523 |
-1.1122 |
-0.4602 |
| C10 |
0.4602 |
1.1122 |
-2.8523 |
|
-2.8523 |
1.1122 |
0.4602 |
| C11 |
0.0000 |
0.0000 |
3.5533 |
|
3.5533 |
0.0000 |
0.0000 |
| C12 |
0.0000 |
0.0000 |
-3.5533 |
|
-3.5533 |
0.0000 |
0.0000 |
| H13 |
-0.8482 |
1.9695 |
0.9194 |
|
0.9194 |
1.9695 |
-0.8482 |
| H14 |
0.8482 |
-1.9695 |
0.9194 |
|
0.9194 |
-1.9695 |
0.8482 |
| H15 |
-0.8482 |
-1.9695 |
-0.9194 |
|
-0.9194 |
-1.9695 |
-0.8482 |
| H16 |
0.8482 |
1.9695 |
-0.9194 |
|
-0.9194 |
1.9695 |
0.8482 |
| H17 |
-0.8210 |
1.9828 |
3.3917 |
|
3.3917 |
1.9828 |
-0.8210 |
| H18 |
0.8210 |
-1.9828 |
3.3917 |
|
3.3917 |
-1.9828 |
0.8210 |
| H19 |
-0.8210 |
-1.9828 |
-3.3917 |
|
-3.3917 |
-1.9828 |
-0.8210 |
| H20 |
0.8210 |
1.9828 |
-3.3917 |
|
-3.3917 |
1.9828 |
0.8210 |
| H21 |
0.0000 |
0.0000 |
4.6389 |
|
4.6389 |
0.0000 |
0.0000 |
| H22 |
0.0000 |
0.0000 |
-4.6389 |
|
-4.6389 |
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 |
|
1.4864 |
1.4007 |
1.4007 |
2.5105 |
2.5105 |
2.4284 |
2.4284 |
3.7916 |
3.7916 |
2.8101 |
4.2966 |
2.1516 |
2.1516 |
2.7135 |
2.7135 |
3.4088 |
3.4088 |
4.6586 |
4.6586 |
3.8956 |
5.3821 |
| C2 |
1.4864 |
| 2.5105 |
2.5105 |
1.4007 |
1.4007 |
3.7916 |
3.7916 |
2.4284 |
2.4284 |
4.2966 |
2.8101 |
2.7135 |
2.7135 |
2.1516 |
2.1516 |
4.6586 |
4.6586 |
3.4088 |
3.4088 |
5.3821 |
3.8956 |
| C3 |
1.4007 |
2.5105 |
| 2.4066 |
3.6700 |
3.0623 |
1.3922 |
2.7806 |
4.8519 |
4.4097 |
2.4145 |
5.1558 |
1.0855 |
3.3910 |
3.9121 |
2.8482 |
2.1493 |
3.8664 |
5.7657 |
5.0933 |
3.3989 |
6.2165 |
| C4 |
1.4007 |
2.5105 |
2.4066 |
| 3.0623 |
3.6700 |
2.7806 |
1.3922 |
4.4097 |
4.8519 |
2.4145 |
5.1558 |
3.3910 |
1.0855 |
2.8482 |
3.9121 |
3.8664 |
2.1493 |
5.0933 |
5.7657 |
3.3989 |
6.2165 |
| C5 |
2.5105 |
1.4007 |
3.6700 |
3.0623 |
| 2.4066 |
4.8519 |
4.4097 |
1.3922 |
2.7806 |
5.1558 |
2.4145 |
3.9121 |
2.8482 |
1.0855 |
3.3910 |
5.7657 |
5.0933 |
2.1493 |
3.8664 |
6.2165 |
3.3989 |
| C6 |
2.5105 |
1.4007 |
3.0623 |
3.6700 |
2.4066 |
| 4.4097 |
4.8519 |
2.7806 |
1.3922 |
5.1558 |
2.4145 |
2.8482 |
3.9121 |
3.3910 |
1.0855 |
5.0933 |
5.7657 |
3.8664 |
2.1493 |
6.2165 |
3.3989 |
| C7 |
2.4284 |
3.7916 |
1.3922 |
2.7806 |
4.8519 |
4.4097 |
| 2.4073 |
6.1229 |
5.7784 |
1.3929 |
6.5177 |
2.1498 |
3.8658 |
4.8860 |
4.0833 |
1.0858 |
3.3928 |
6.9782 |
6.4332 |
2.1542 |
7.5872 |
| C8 |
2.4284 |
3.7916 |
2.7806 |
1.3922 |
4.4097 |
4.8519 |
2.4073 |
| 5.7784 |
6.1229 |
1.3929 |
6.5177 |
3.8658 |
2.1498 |
4.0833 |
4.8860 |
3.3928 |
1.0858 |
6.4332 |
6.9782 |
2.1542 |
7.5872 |
| C9 |
3.7916 |
2.4284 |
4.8519 |
4.4097 |
1.3922 |
2.7806 |
6.1229 |
5.7784 |
| 2.4073 |
6.5177 |
1.3929 |
4.8860 |
4.0833 |
2.1498 |
3.8658 |
6.9782 |
6.4332 |
1.0858 |
3.3928 |
7.5872 |
2.1542 |
| C10 |
3.7916 |
2.4284 |
4.4097 |
4.8519 |
2.7806 |
1.3922 |
5.7784 |
6.1229 |
2.4073 |
| 6.5177 |
1.3929 |
4.0833 |
4.8860 |
3.8658 |
2.1498 |
6.4332 |
6.9782 |
3.3928 |
1.0858 |
7.5872 |
2.1542 |
| C11 |
2.8101 |
4.2966 |
2.4145 |
2.4145 |
5.1558 |
5.1558 |
1.3929 |
1.3929 |
6.5177 |
6.5177 |
| 7.1067 |
3.3965 |
3.3965 |
4.9603 |
4.9603 |
2.1521 |
2.1521 |
7.2690 |
7.2690 |
1.0855 |
8.1922 |
| C12 |
4.2966 |
2.8101 |
5.1558 |
5.1558 |
2.4145 |
2.4145 |
6.5177 |
6.5177 |
1.3929 |
1.3929 |
7.1067 |
| 4.9603 |
4.9603 |
3.3965 |
3.3965 |
7.2690 |
7.2690 |
2.1521 |
2.1521 |
8.1922 |
1.0855 |
| H13 |
2.1516 |
2.7135 |
1.0855 |
3.3910 |
3.9121 |
2.8482 |
2.1498 |
3.8658 |
4.8860 |
4.0833 |
3.3965 |
4.9603 |
| 4.2888 |
4.3471 |
2.5019 |
2.4724 |
4.9516 |
5.8487 |
4.6230 |
4.2933 |
5.9576 |
| H14 |
2.1516 |
2.7135 |
3.3910 |
1.0855 |
2.8482 |
3.9121 |
3.8658 |
2.1498 |
4.0833 |
4.8860 |
3.3965 |
4.9603 |
4.2888 |
| 2.5019 |
4.3471 |
4.9516 |
2.4724 |
4.6230 |
5.8487 |
4.2933 |
5.9576 |
| H15 |
2.7135 |
2.1516 |
3.9121 |
2.8482 |
1.0855 |
3.3910 |
4.8860 |
4.0833 |
2.1498 |
3.8658 |
4.9603 |
3.3965 |
4.3471 |
2.5019 |
| 4.2888 |
5.8487 |
4.6230 |
2.4724 |
4.9516 |
5.9576 |
4.2933 |
| H16 |
2.7135 |
2.1516 |
2.8482 |
3.9121 |
3.3910 |
1.0855 |
4.0833 |
4.8860 |
3.8658 |
2.1498 |
4.9603 |
3.3965 |
2.5019 |
4.3471 |
4.2888 |
| 4.6230 |
5.8487 |
4.9516 |
2.4724 |
5.9576 |
4.2933 |
| H17 |
3.4088 |
4.6586 |
2.1493 |
3.8664 |
5.7657 |
5.0933 |
1.0858 |
3.3928 |
6.9782 |
6.4332 |
2.1521 |
7.2690 |
2.4724 |
4.9516 |
5.8487 |
4.6230 |
| 4.2920 |
7.8574 |
6.9792 |
2.4821 |
8.3123 |
| H18 |
3.4088 |
4.6586 |
3.8664 |
2.1493 |
5.0933 |
5.7657 |
3.3928 |
1.0858 |
6.4332 |
6.9782 |
2.1521 |
7.2690 |
4.9516 |
2.4724 |
4.6230 |
5.8487 |
4.2920 |
| 6.9792 |
7.8574 |
2.4821 |
8.3123 |
| H19 |
4.6586 |
3.4088 |
5.7657 |
5.0933 |
2.1493 |
3.8664 |
6.9782 |
6.4332 |
1.0858 |
3.3928 |
7.2690 |
2.1521 |
5.8487 |
4.6230 |
2.4724 |
4.9516 |
7.8574 |
6.9792 |
| 4.2920 |
8.3123 |
2.4821 |
| H20 |
4.6586 |
3.4088 |
5.0933 |
5.7657 |
3.8664 |
2.1493 |
6.4332 |
6.9782 |
3.3928 |
1.0858 |
7.2690 |
2.1521 |
4.6230 |
5.8487 |
4.9516 |
2.4724 |
6.9792 |
7.8574 |
4.2920 |
| 8.3123 |
2.4821 |
| H21 |
3.8956 |
5.3821 |
3.3989 |
3.3989 |
6.2165 |
6.2165 |
2.1542 |
2.1542 |
7.5872 |
7.5872 |
1.0855 |
8.1922 |
4.2933 |
4.2933 |
5.9576 |
5.9576 |
2.4821 |
2.4821 |
8.3123 |
8.3123 |
| 9.2777 |
| H22 |
5.3821 |
3.8956 |
6.2165 |
6.2165 |
3.3989 |
3.3989 |
7.5872 |
7.5872 |
2.1542 |
2.1542 |
8.1922 |
1.0855 |
5.9576 |
5.9576 |
4.2933 |
4.2933 |
8.3123 |
8.3123 |
2.4821 |
2.4821 |
9.2777 |
|
Maximum atom distance is 9.2777Å
between atoms H21 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.784 |
|
C1 |
C2 |
C6 |
120.784 |
|
C1 |
C3 |
C7 |
120.797 |
|
C1 |
C4 |
C8 |
120.797 |
|
C2 |
C1 |
C3 |
120.784 |
|
C2 |
C1 |
C4 |
120.784 |
|
C2 |
C5 |
C9 |
120.797 |
|
C2 |
C6 |
C10 |
120.797 |
|
C3 |
C1 |
C4 |
118.432 |
|
C3 |
C7 |
C11 |
120.206 |
|
C4 |
C8 |
C11 |
120.206 |
|
C5 |
C2 |
C6 |
118.432 |
|
C5 |
C9 |
C12 |
120.206 |
|
C6 |
C10 |
C12 |
120.206 |
|
C7 |
C11 |
C8 |
119.563 |
|
C9 |
C12 |
C10 |
119.563 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
119.323 |
|
C1 |
C4 |
H14 |
119.323 |
|
C2 |
C5 |
H15 |
119.323 |
|
C2 |
C6 |
H16 |
119.323 |
|
C3 |
C7 |
H17 |
119.796 |
|
C4 |
C8 |
H18 |
119.796 |
|
C5 |
C9 |
H19 |
119.796 |
|
C6 |
C10 |
H20 |
119.796 |
|
C7 |
C3 |
H13 |
119.859 |
|
C7 |
C11 |
H21 |
120.218 |
|
C8 |
C4 |
H14 |
119.859 |
|
C8 |
C11 |
H21 |
120.218 |
|
C9 |
C5 |
H15 |
119.859 |
|
C9 |
C12 |
H22 |
120.218 |
|
C10 |
C6 |
H16 |
119.859 |
|
C10 |
C12 |
H22 |
120.218 |
|
C11 |
C7 |
H17 |
119.998 |
|
C11 |
C8 |
H18 |
119.998 |
|
C12 |
C9 |
H19 |
119.998 |
|
C12 |
C10 |
H20 |
119.998 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.