|
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
HF/aug-cc-pVDZ
Point group is D2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7464 |
|
0.7464 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7464 |
|
-0.7464 |
0.0000 |
0.0000 |
| C3 |
-0.4734 |
1.1008 |
1.4609 |
|
1.4609 |
1.1008 |
-0.4734 |
| C4 |
0.4734 |
-1.1008 |
1.4609 |
|
1.4609 |
-1.1008 |
0.4734 |
| C5 |
-0.4734 |
-1.1008 |
-1.4609 |
|
-1.4609 |
-1.1008 |
-0.4734 |
| C6 |
0.4734 |
1.1008 |
-1.4609 |
|
-1.4609 |
1.1008 |
0.4734 |
| C7 |
-0.4735 |
1.1015 |
2.8490 |
|
2.8490 |
1.1015 |
-0.4735 |
| C8 |
0.4735 |
-1.1015 |
2.8490 |
|
2.8490 |
-1.1015 |
0.4735 |
| C9 |
-0.4735 |
-1.1015 |
-2.8490 |
|
-2.8490 |
-1.1015 |
-0.4735 |
| C10 |
0.4735 |
1.1015 |
-2.8490 |
|
-2.8490 |
1.1015 |
0.4735 |
| C11 |
0.0000 |
0.0000 |
3.5493 |
|
3.5493 |
0.0000 |
0.0000 |
| C12 |
0.0000 |
0.0000 |
-3.5493 |
|
-3.5493 |
0.0000 |
0.0000 |
| H13 |
-0.8628 |
1.9563 |
0.9289 |
|
0.9289 |
1.9563 |
-0.8628 |
| H14 |
0.8628 |
-1.9563 |
0.9289 |
|
0.9289 |
-1.9563 |
0.8628 |
| H15 |
-0.8628 |
-1.9563 |
-0.9289 |
|
-0.9289 |
-1.9563 |
-0.8628 |
| H16 |
0.8628 |
1.9563 |
-0.9289 |
|
-0.9289 |
1.9563 |
0.8628 |
| H17 |
-0.8512 |
1.9615 |
3.3835 |
|
3.3835 |
1.9615 |
-0.8512 |
| H18 |
0.8512 |
-1.9615 |
3.3835 |
|
3.3835 |
-1.9615 |
0.8512 |
| H19 |
-0.8512 |
-1.9615 |
-3.3835 |
|
-3.3835 |
-1.9615 |
-0.8512 |
| H20 |
0.8512 |
1.9615 |
-3.3835 |
|
-3.3835 |
1.9615 |
0.8512 |
| H21 |
0.0000 |
0.0000 |
4.6298 |
|
4.6298 |
0.0000 |
0.0000 |
| H22 |
0.0000 |
0.0000 |
-4.6298 |
|
-4.6298 |
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 |
|
1.4927 |
1.3952 |
1.3952 |
2.5116 |
2.5116 |
2.4204 |
2.4204 |
3.7900 |
3.7900 |
2.8029 |
4.2957 |
2.1459 |
2.1459 |
2.7163 |
2.7163 |
3.3950 |
3.3950 |
4.6505 |
4.6505 |
3.8834 |
5.3761 |
| C2 |
1.4927 |
| 2.5116 |
2.5116 |
1.3952 |
1.3952 |
3.7900 |
3.7900 |
2.4204 |
2.4204 |
4.2957 |
2.8029 |
2.7163 |
2.7163 |
2.1459 |
2.1459 |
4.6505 |
4.6505 |
3.3950 |
3.3950 |
5.3761 |
3.8834 |
| C3 |
1.3952 |
2.5116 |
| 2.3966 |
3.6585 |
3.0714 |
1.3881 |
2.7701 |
4.8400 |
4.4127 |
2.4078 |
5.1515 |
1.0801 |
3.3786 |
3.8999 |
2.8685 |
2.1400 |
3.8508 |
5.7436 |
5.0954 |
3.3879 |
6.2074 |
| C4 |
1.3952 |
2.5116 |
2.3966 |
| 3.0714 |
3.6585 |
2.7701 |
1.3881 |
4.4127 |
4.8400 |
2.4078 |
5.1515 |
3.3786 |
1.0801 |
2.8685 |
3.8999 |
3.8508 |
2.1400 |
5.0954 |
5.7436 |
3.3879 |
6.2074 |
| C5 |
2.5116 |
1.3952 |
3.6585 |
3.0714 |
| 2.3966 |
4.8400 |
4.4127 |
1.3881 |
2.7701 |
5.1515 |
2.4078 |
3.8999 |
2.8685 |
1.0801 |
3.3786 |
5.7436 |
5.0954 |
2.1400 |
3.8508 |
6.2074 |
3.3879 |
| C6 |
2.5116 |
1.3952 |
3.0714 |
3.6585 |
2.3966 |
| 4.4127 |
4.8400 |
2.7701 |
1.3881 |
5.1515 |
2.4078 |
2.8685 |
3.8999 |
3.3786 |
1.0801 |
5.0954 |
5.7436 |
3.8508 |
2.1400 |
6.2074 |
3.3879 |
| C7 |
2.4204 |
3.7900 |
1.3881 |
2.7701 |
4.8400 |
4.4127 |
| 2.3979 |
6.1091 |
5.7762 |
1.3885 |
6.5097 |
2.1376 |
3.8500 |
4.8759 |
4.0974 |
1.0807 |
3.3796 |
6.9547 |
6.4295 |
2.1467 |
7.5743 |
| C8 |
2.4204 |
3.7900 |
2.7701 |
1.3881 |
4.4127 |
4.8400 |
2.3979 |
| 5.7762 |
6.1091 |
1.3885 |
6.5097 |
3.8500 |
2.1376 |
4.0974 |
4.8759 |
3.3796 |
1.0807 |
6.4295 |
6.9547 |
2.1467 |
7.5743 |
| C9 |
3.7900 |
2.4204 |
4.8400 |
4.4127 |
1.3881 |
2.7701 |
6.1091 |
5.7762 |
| 2.3979 |
6.5097 |
1.3885 |
4.8759 |
4.0974 |
2.1376 |
3.8500 |
6.9547 |
6.4295 |
1.0807 |
3.3796 |
7.5743 |
2.1467 |
| C10 |
3.7900 |
2.4204 |
4.4127 |
4.8400 |
2.7701 |
1.3881 |
5.7762 |
6.1091 |
2.3979 |
| 6.5097 |
1.3885 |
4.0974 |
4.8759 |
3.8500 |
2.1376 |
6.4295 |
6.9547 |
3.3796 |
1.0807 |
7.5743 |
2.1467 |
| C11 |
2.8029 |
4.2957 |
2.4078 |
2.4078 |
5.1515 |
5.1515 |
1.3885 |
1.3885 |
6.5097 |
6.5097 |
| 7.0986 |
3.3821 |
3.3821 |
4.9624 |
4.9624 |
2.1446 |
2.1446 |
7.2550 |
7.2550 |
1.0804 |
8.1791 |
| C12 |
4.2957 |
2.8029 |
5.1515 |
5.1515 |
2.4078 |
2.4078 |
6.5097 |
6.5097 |
1.3885 |
1.3885 |
7.0986 |
| 4.9624 |
4.9624 |
3.3821 |
3.3821 |
7.2550 |
7.2550 |
2.1446 |
2.1446 |
8.1791 |
1.0804 |
| H13 |
2.1459 |
2.7163 |
1.0801 |
3.3786 |
3.8999 |
2.8685 |
2.1376 |
3.8500 |
4.8759 |
4.0974 |
3.3821 |
4.9624 |
| 4.2763 |
4.3313 |
2.5355 |
2.4547 |
4.9307 |
5.8263 |
4.6405 |
4.2741 |
5.9556 |
| H14 |
2.1459 |
2.7163 |
3.3786 |
1.0801 |
2.8685 |
3.8999 |
3.8500 |
2.1376 |
4.0974 |
4.8759 |
3.3821 |
4.9624 |
4.2763 |
| 2.5355 |
4.3313 |
4.9307 |
2.4547 |
4.6405 |
5.8263 |
4.2741 |
5.9556 |
| H15 |
2.7163 |
2.1459 |
3.8999 |
2.8685 |
1.0801 |
3.3786 |
4.8759 |
4.0974 |
2.1376 |
3.8500 |
4.9624 |
3.3821 |
4.3313 |
2.5355 |
| 4.2763 |
5.8263 |
4.6405 |
2.4547 |
4.9307 |
5.9556 |
4.2741 |
| H16 |
2.7163 |
2.1459 |
2.8685 |
3.8999 |
3.3786 |
1.0801 |
4.0974 |
4.8759 |
3.8500 |
2.1376 |
4.9624 |
3.3821 |
2.5355 |
4.3313 |
4.2763 |
| 4.6405 |
5.8263 |
4.9307 |
2.4547 |
5.9556 |
4.2741 |
| H17 |
3.3950 |
4.6505 |
2.1400 |
3.8508 |
5.7436 |
5.0954 |
1.0807 |
3.3796 |
6.9547 |
6.4295 |
2.1446 |
7.2550 |
2.4547 |
4.9307 |
5.8263 |
4.6405 |
| 4.2764 |
7.8218 |
6.9778 |
2.4749 |
8.2936 |
| H18 |
3.3950 |
4.6505 |
3.8508 |
2.1400 |
5.0954 |
5.7436 |
3.3796 |
1.0807 |
6.4295 |
6.9547 |
2.1446 |
7.2550 |
4.9307 |
2.4547 |
4.6405 |
5.8263 |
4.2764 |
| 6.9778 |
7.8218 |
2.4749 |
8.2936 |
| H19 |
4.6505 |
3.3950 |
5.7436 |
5.0954 |
2.1400 |
3.8508 |
6.9547 |
6.4295 |
1.0807 |
3.3796 |
7.2550 |
2.1446 |
5.8263 |
4.6405 |
2.4547 |
4.9307 |
7.8218 |
6.9778 |
| 4.2764 |
8.2936 |
2.4749 |
| H20 |
4.6505 |
3.3950 |
5.0954 |
5.7436 |
3.8508 |
2.1400 |
6.4295 |
6.9547 |
3.3796 |
1.0807 |
7.2550 |
2.1446 |
4.6405 |
5.8263 |
4.9307 |
2.4547 |
6.9778 |
7.8218 |
4.2764 |
| 8.2936 |
2.4749 |
| H21 |
3.8834 |
5.3761 |
3.3879 |
3.3879 |
6.2074 |
6.2074 |
2.1467 |
2.1467 |
7.5743 |
7.5743 |
1.0804 |
8.1791 |
4.2741 |
4.2741 |
5.9556 |
5.9556 |
2.4749 |
2.4749 |
8.2936 |
8.2936 |
| 9.2595 |
| H22 |
5.3761 |
3.8834 |
6.2074 |
6.2074 |
3.3879 |
3.3879 |
7.5743 |
7.5743 |
2.1467 |
2.1467 |
8.1791 |
1.0804 |
5.9556 |
5.9556 |
4.2741 |
4.2741 |
8.2936 |
8.2936 |
2.4749 |
2.4749 |
9.2595 |
|
Maximum atom distance is 9.2595Å
between atoms H21 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.807 |
|
C1 |
C2 |
C6 |
120.807 |
|
C1 |
C3 |
C7 |
120.833 |
|
C1 |
C4 |
C8 |
120.833 |
|
C2 |
C1 |
C3 |
120.807 |
|
C2 |
C1 |
C4 |
120.807 |
|
C2 |
C5 |
C9 |
120.833 |
|
C2 |
C6 |
C10 |
120.833 |
|
C3 |
C1 |
C4 |
118.386 |
|
C3 |
C7 |
C11 |
120.264 |
|
C4 |
C8 |
C11 |
120.264 |
|
C5 |
C2 |
C6 |
118.386 |
|
C5 |
C9 |
C12 |
120.264 |
|
C6 |
C10 |
C12 |
120.264 |
|
C7 |
C11 |
C8 |
119.421 |
|
C9 |
C12 |
C10 |
119.421 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
119.671 |
|
C1 |
C4 |
H14 |
119.671 |
|
C2 |
C5 |
H15 |
119.671 |
|
C2 |
C6 |
H16 |
119.671 |
|
C3 |
C7 |
H17 |
119.667 |
|
C4 |
C8 |
H18 |
119.667 |
|
C5 |
C9 |
H19 |
119.667 |
|
C6 |
C10 |
H20 |
119.667 |
|
C7 |
C3 |
H13 |
119.486 |
|
C7 |
C11 |
H21 |
120.289 |
|
C8 |
C4 |
H14 |
119.486 |
|
C8 |
C11 |
H21 |
120.289 |
|
C9 |
C5 |
H15 |
119.486 |
|
C9 |
C12 |
H22 |
120.289 |
|
C10 |
C6 |
H16 |
119.486 |
|
C10 |
C12 |
H22 |
120.289 |
|
C11 |
C7 |
H17 |
120.068 |
|
C11 |
C8 |
H18 |
120.068 |
|
C12 |
C9 |
H19 |
120.068 |
|
C12 |
C10 |
H20 |
120.068 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.