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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
mPW1PW91/6-31G
Point group is D2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7408 |
|
0.7408 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7408 |
|
-0.7408 |
0.0000 |
0.0000 |
| C3 |
-0.3993 |
1.1376 |
1.4609 |
|
1.4609 |
1.1376 |
-0.3993 |
| C4 |
0.3993 |
-1.1376 |
1.4609 |
|
1.4609 |
-1.1376 |
0.3993 |
| C5 |
-0.3993 |
-1.1376 |
-1.4609 |
|
-1.4609 |
-1.1376 |
-0.3993 |
| C6 |
0.3993 |
1.1376 |
-1.4609 |
|
-1.4609 |
1.1376 |
0.3993 |
| C7 |
-0.3983 |
1.1381 |
2.8546 |
|
2.8546 |
1.1381 |
-0.3983 |
| C8 |
0.3983 |
-1.1381 |
2.8546 |
|
2.8546 |
-1.1381 |
0.3983 |
| C9 |
-0.3983 |
-1.1381 |
-2.8546 |
|
-2.8546 |
-1.1381 |
-0.3983 |
| C10 |
0.3983 |
1.1381 |
-2.8546 |
|
-2.8546 |
1.1381 |
0.3983 |
| C11 |
0.0000 |
0.0000 |
3.5576 |
|
3.5576 |
0.0000 |
0.0000 |
| C12 |
0.0000 |
0.0000 |
-3.5576 |
|
-3.5576 |
0.0000 |
0.0000 |
| H13 |
-0.7369 |
2.0162 |
0.9227 |
|
0.9227 |
2.0162 |
-0.7369 |
| H14 |
0.7369 |
-2.0162 |
0.9227 |
|
0.9227 |
-2.0162 |
0.7369 |
| H15 |
-0.7369 |
-2.0162 |
-0.9227 |
|
-0.9227 |
-2.0162 |
-0.7369 |
| H16 |
0.7369 |
2.0162 |
-0.9227 |
|
-0.9227 |
2.0162 |
0.7369 |
| H17 |
-0.7175 |
2.0239 |
3.3918 |
|
3.3918 |
2.0239 |
-0.7175 |
| H18 |
0.7175 |
-2.0239 |
3.3918 |
|
3.3918 |
-2.0239 |
0.7175 |
| H19 |
-0.7175 |
-2.0239 |
-3.3918 |
|
-3.3918 |
-2.0239 |
-0.7175 |
| H20 |
0.7175 |
2.0239 |
-3.3918 |
|
-3.3918 |
2.0239 |
0.7175 |
| H21 |
0.0000 |
0.0000 |
4.6413 |
|
4.6413 |
0.0000 |
0.0000 |
| H22 |
0.0000 |
0.0000 |
-4.6413 |
|
-4.6413 |
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 |
|
1.4816 |
1.4043 |
1.4043 |
2.5102 |
2.5102 |
2.4335 |
2.4335 |
3.7922 |
3.7922 |
2.8168 |
4.2983 |
2.1543 |
2.1543 |
2.7157 |
2.7157 |
3.4116 |
3.4116 |
4.6572 |
4.6572 |
3.9005 |
5.3821 |
| C2 |
1.4816 |
| 2.5102 |
2.5102 |
1.4043 |
1.4043 |
3.7922 |
3.7922 |
2.4335 |
2.4335 |
4.2983 |
2.8168 |
2.7157 |
2.7157 |
2.1543 |
2.1543 |
4.6572 |
4.6572 |
3.4116 |
3.4116 |
5.3821 |
3.9005 |
| C3 |
1.4043 |
2.5102 |
| 2.4112 |
3.7032 |
3.0290 |
1.3936 |
2.7851 |
4.8788 |
4.3886 |
2.4185 |
5.1613 |
1.0842 |
3.3951 |
3.9676 |
2.7829 |
2.1482 |
3.8691 |
5.8005 |
5.0578 |
3.4012 |
6.2202 |
| C4 |
1.4043 |
2.5102 |
2.4112 |
| 3.0290 |
3.7032 |
2.7851 |
1.3936 |
4.3886 |
4.8788 |
2.4185 |
5.1613 |
3.3951 |
1.0842 |
2.7829 |
3.9676 |
3.8691 |
2.1482 |
5.0578 |
5.8005 |
3.4012 |
6.2202 |
| C5 |
2.5102 |
1.4043 |
3.7032 |
3.0290 |
| 2.4112 |
4.8788 |
4.3886 |
1.3936 |
2.7851 |
5.1613 |
2.4185 |
3.9676 |
2.7829 |
1.0842 |
3.3951 |
5.8005 |
5.0578 |
2.1482 |
3.8691 |
6.2202 |
3.4012 |
| C6 |
2.5102 |
1.4043 |
3.0290 |
3.7032 |
2.4112 |
| 4.3886 |
4.8788 |
2.7851 |
1.3936 |
5.1613 |
2.4185 |
2.7829 |
3.9676 |
3.3951 |
1.0842 |
5.0578 |
5.8005 |
3.8691 |
2.1482 |
6.2202 |
3.4012 |
| C7 |
2.4335 |
3.7922 |
1.3936 |
2.7851 |
4.8788 |
4.3886 |
| 2.4115 |
6.1462 |
5.7645 |
1.3957 |
6.5245 |
2.1489 |
3.8691 |
4.9327 |
4.0408 |
1.0841 |
3.3958 |
7.0084 |
6.4067 |
2.1555 |
7.5923 |
| C8 |
2.4335 |
3.7922 |
2.7851 |
1.3936 |
4.3886 |
4.8788 |
2.4115 |
| 5.7645 |
6.1462 |
1.3957 |
6.5245 |
3.8691 |
2.1489 |
4.0408 |
4.9327 |
3.3958 |
1.0841 |
6.4067 |
7.0084 |
2.1555 |
7.5923 |
| C9 |
3.7922 |
2.4335 |
4.8788 |
4.3886 |
1.3936 |
2.7851 |
6.1462 |
5.7645 |
| 2.4115 |
6.5245 |
1.3957 |
4.9327 |
4.0408 |
2.1489 |
3.8691 |
7.0084 |
6.4067 |
1.0841 |
3.3958 |
7.5923 |
2.1555 |
| C10 |
3.7922 |
2.4335 |
4.3886 |
4.8788 |
2.7851 |
1.3936 |
5.7645 |
6.1462 |
2.4115 |
| 6.5245 |
1.3957 |
4.0408 |
4.9327 |
3.8691 |
2.1489 |
6.4067 |
7.0084 |
3.3958 |
1.0841 |
7.5923 |
2.1555 |
| C11 |
2.8168 |
4.2983 |
2.4185 |
2.4185 |
5.1613 |
5.1613 |
1.3957 |
1.3957 |
6.5245 |
6.5245 |
| 7.1151 |
3.3985 |
3.3985 |
4.9680 |
4.9680 |
2.1537 |
2.1537 |
7.2735 |
7.2735 |
1.0838 |
8.1989 |
| C12 |
4.2983 |
2.8168 |
5.1613 |
5.1613 |
2.4185 |
2.4185 |
6.5245 |
6.5245 |
1.3957 |
1.3957 |
7.1151 |
| 4.9680 |
4.9680 |
3.3985 |
3.3985 |
7.2735 |
7.2735 |
2.1537 |
2.1537 |
8.1989 |
1.0838 |
| H13 |
2.1543 |
2.7157 |
1.0842 |
3.3951 |
3.9676 |
2.7829 |
2.1489 |
3.8691 |
4.9327 |
4.0408 |
3.3985 |
4.9680 |
| 4.2932 |
4.4346 |
2.3617 |
2.4691 |
4.9531 |
5.9108 |
4.5530 |
4.2937 |
5.9638 |
| H14 |
2.1543 |
2.7157 |
3.3951 |
1.0842 |
2.7829 |
3.9676 |
3.8691 |
2.1489 |
4.0408 |
4.9327 |
3.3985 |
4.9680 |
4.2932 |
| 2.3617 |
4.4346 |
4.9531 |
2.4691 |
4.5530 |
5.9108 |
4.2937 |
5.9638 |
| H15 |
2.7157 |
2.1543 |
3.9676 |
2.7829 |
1.0842 |
3.3951 |
4.9327 |
4.0408 |
2.1489 |
3.8691 |
4.9680 |
3.3985 |
4.4346 |
2.3617 |
| 4.2932 |
5.9108 |
4.5530 |
2.4691 |
4.9531 |
5.9638 |
4.2937 |
| H16 |
2.7157 |
2.1543 |
2.7829 |
3.9676 |
3.3951 |
1.0842 |
4.0408 |
4.9327 |
3.8691 |
2.1489 |
4.9680 |
3.3985 |
2.3617 |
4.4346 |
4.2932 |
| 4.5530 |
5.9108 |
4.9531 |
2.4691 |
5.9638 |
4.2937 |
| H17 |
3.4116 |
4.6572 |
2.1482 |
3.8691 |
5.8005 |
5.0578 |
1.0841 |
3.3958 |
7.0084 |
6.4067 |
2.1537 |
7.2735 |
2.4691 |
4.9531 |
5.9108 |
4.5530 |
| 4.2947 |
7.8995 |
6.9336 |
2.4844 |
8.3151 |
| H18 |
3.4116 |
4.6572 |
3.8691 |
2.1482 |
5.0578 |
5.8005 |
3.3958 |
1.0841 |
6.4067 |
7.0084 |
2.1537 |
7.2735 |
4.9531 |
2.4691 |
4.5530 |
5.9108 |
4.2947 |
| 6.9336 |
7.8995 |
2.4844 |
8.3151 |
| H19 |
4.6572 |
3.4116 |
5.8005 |
5.0578 |
2.1482 |
3.8691 |
7.0084 |
6.4067 |
1.0841 |
3.3958 |
7.2735 |
2.1537 |
5.9108 |
4.5530 |
2.4691 |
4.9531 |
7.8995 |
6.9336 |
| 4.2947 |
8.3151 |
2.4844 |
| H20 |
4.6572 |
3.4116 |
5.0578 |
5.8005 |
3.8691 |
2.1482 |
6.4067 |
7.0084 |
3.3958 |
1.0841 |
7.2735 |
2.1537 |
4.5530 |
5.9108 |
4.9531 |
2.4691 |
6.9336 |
7.8995 |
4.2947 |
| 8.3151 |
2.4844 |
| H21 |
3.9005 |
5.3821 |
3.4012 |
3.4012 |
6.2202 |
6.2202 |
2.1555 |
2.1555 |
7.5923 |
7.5923 |
1.0838 |
8.1989 |
4.2937 |
4.2937 |
5.9638 |
5.9638 |
2.4844 |
2.4844 |
8.3151 |
8.3151 |
| 9.2827 |
| H22 |
5.3821 |
3.9005 |
6.2202 |
6.2202 |
3.4012 |
3.4012 |
7.5923 |
7.5923 |
2.1555 |
2.1555 |
8.1989 |
1.0838 |
5.9638 |
5.9638 |
4.2937 |
4.2937 |
8.3151 |
8.3151 |
2.4844 |
2.4844 |
9.2827 |
|
Maximum atom distance is 9.2827Å
between atoms H21 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.851 |
|
C1 |
C2 |
C6 |
120.851 |
|
C1 |
C3 |
C7 |
120.856 |
|
C1 |
C4 |
C8 |
120.856 |
|
C2 |
C1 |
C3 |
120.851 |
|
C2 |
C1 |
C4 |
120.851 |
|
C2 |
C5 |
C9 |
120.856 |
|
C2 |
C6 |
C10 |
120.856 |
|
C3 |
C1 |
C4 |
118.298 |
|
C3 |
C7 |
C11 |
120.238 |
|
C4 |
C8 |
C11 |
120.238 |
|
C5 |
C2 |
C6 |
118.298 |
|
C5 |
C9 |
C12 |
120.238 |
|
C6 |
C10 |
C12 |
120.238 |
|
C7 |
C11 |
C8 |
119.514 |
|
C9 |
C12 |
C10 |
119.514 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
119.366 |
|
C1 |
C4 |
H14 |
119.366 |
|
C2 |
C5 |
H15 |
119.366 |
|
C2 |
C6 |
H16 |
119.366 |
|
C3 |
C7 |
H17 |
119.709 |
|
C4 |
C8 |
H18 |
119.709 |
|
C5 |
C9 |
H19 |
119.709 |
|
C6 |
C10 |
H20 |
119.709 |
|
C7 |
C3 |
H13 |
119.758 |
|
C7 |
C11 |
H21 |
120.243 |
|
C8 |
C4 |
H14 |
119.758 |
|
C8 |
C11 |
H21 |
120.243 |
|
C9 |
C5 |
H15 |
119.758 |
|
C9 |
C12 |
H22 |
120.243 |
|
C10 |
C6 |
H16 |
119.758 |
|
C10 |
C12 |
H22 |
120.243 |
|
C11 |
C7 |
H17 |
120.050 |
|
C11 |
C8 |
H18 |
120.050 |
|
C12 |
C9 |
H19 |
120.050 |
|
C12 |
C10 |
H20 |
120.050 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.