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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 C6H5OCH3 (Anisole)
1A' CS
1910171554
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 INChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5253 |
0.0000 |
|
-0.0118 |
-0.5252 |
0.0000 |
| C2 |
0.9419 |
-0.5443 |
0.0000 |
|
0.9539 |
0.5230 |
-0.0001 |
| C3 |
0.4635 |
-1.8907 |
0.0000 |
|
0.5060 |
1.8798 |
-0.0001 |
| C4 |
-0.9311 |
-2.1669 |
0.0000 |
|
-0.8821 |
2.1873 |
-0.0001 |
| C5 |
-1.8626 |
-1.0820 |
0.0000 |
|
-1.8378 |
1.1237 |
0.0000 |
| C6 |
-1.4021 |
0.2602 |
0.0000 |
|
-1.4076 |
-0.2286 |
0.0001 |
| O7 |
0.3457 |
1.9065 |
0.0000 |
|
0.3026 |
-1.9138 |
0.0001 |
| C8 |
1.7876 |
2.2519 |
0.0000 |
|
1.7364 |
-2.2916 |
0.0000 |
| H9 |
2.0186 |
-0.3566 |
0.0000 |
|
2.0261 |
0.3111 |
-0.0001 |
| H10 |
1.1865 |
-2.7126 |
0.0000 |
|
1.2473 |
2.6852 |
-0.0002 |
| H11 |
-1.2886 |
-3.2009 |
0.0000 |
|
-1.2161 |
3.2291 |
-0.0001 |
| H12 |
-2.9385 |
-1.2832 |
0.0000 |
|
-2.9088 |
1.3491 |
0.0000 |
| H13 |
-2.0940 |
1.1066 |
0.0000 |
|
-2.1184 |
-1.0591 |
0.0001 |
| H14 |
1.7991 |
3.3495 |
0.0000 |
|
1.7232 |
-3.3892 |
0.0001 |
| H15 |
2.2844 |
1.8621 |
0.9061 |
|
2.2419 |
-1.9131 |
0.9061 |
| H16 |
2.2844 |
1.8621 |
-0.9061 |
|
2.2418 |
-1.9132 |
-0.9061 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.4252 |
2.4601 |
2.8486 |
2.4603 |
1.4269 |
1.4238 |
2.4853 |
2.2028 |
3.4484 |
3.9427 |
3.4504 |
2.1732 |
3.3486 |
2.7976 |
2.7976 |
| C2 |
1.4252 |
|
1.4288 |
2.4781 |
2.8556 |
2.4782 |
2.5223 |
2.9213 |
1.0929 |
2.1821 |
3.4687 |
3.9501 |
3.4557 |
3.9870 |
2.9007 |
2.9007 |
| C3 |
2.4601 |
1.4288 |
|
1.4218 |
2.4627 |
2.8473 |
3.7991 |
4.3491 |
2.1844 |
1.0946 |
2.1878 |
3.4558 |
3.9402 |
5.4077 |
4.2685 |
4.2685 |
| C4 |
2.8486 |
2.4781 |
1.4218 |
|
1.4299 |
2.4724 |
4.2688 |
5.1882 |
3.4609 |
2.1868 |
1.0940 |
2.1932 |
3.4739 |
6.1550 |
5.2339 |
5.2339 |
| C5 |
2.4603 |
2.8556 |
2.4627 |
1.4299 |
|
1.4191 |
3.7159 |
4.9436 |
3.9484 |
3.4577 |
2.1952 |
1.0945 |
2.2008 |
5.7486 |
5.1659 |
5.1659 |
| C6 |
1.4269 |
2.4782 |
2.8473 |
2.4724 |
1.4191 |
| 2.4010 |
3.7605 |
3.4758 |
3.9419 |
3.4629 |
2.1778 |
1.0932 |
4.4488 |
4.1204 |
4.1204 |
| O7 |
1.4238 |
2.5223 |
3.7991 |
4.2688 |
3.7159 |
2.4010 |
|
1.4827 |
2.8143 |
4.6951 |
5.3625 |
4.5782 |
2.5674 |
2.0481 |
2.1405 |
2.1405 |
| C8 |
2.4853 |
2.9213 |
4.3491 |
5.1882 |
4.9436 |
3.7605 |
1.4827 |
| 2.6188 |
5.0008 |
6.2606 |
5.9020 |
4.0470 |
1.0976 |
1.1044 |
1.1044 |
| H9 |
2.2028 |
1.0929 |
2.1844 |
3.4609 |
3.9484 |
3.4758 |
2.8143 |
2.6188 |
| 2.4986 |
4.3619 |
5.0429 |
4.3651 |
3.7126 |
2.4114 |
2.4114 |
| H10 |
3.4484 |
2.1821 |
1.0946 |
2.1868 |
3.4577 |
3.9419 |
4.6951 |
5.0008 |
2.4986 |
| 2.5227 |
4.3656 |
5.0347 |
6.0930 |
4.7911 |
4.7911 |
| H11 |
3.9427 |
3.4687 |
2.1878 |
1.0940 |
2.1952 |
3.4629 |
5.3625 |
6.2606 |
4.3619 |
2.5227 |
| 2.5297 |
4.3821 |
7.2416 |
6.2627 |
6.2627 |
| H12 |
3.4504 |
3.9501 |
3.4558 |
2.1932 |
1.0945 |
2.1778 |
4.5782 |
5.9020 |
5.0429 |
4.3656 |
2.5297 |
| 2.5347 |
6.6263 |
6.1638 |
6.1638 |
| H13 |
2.1732 |
3.4557 |
3.9402 |
3.4739 |
2.2008 |
1.0932 |
2.5674 |
4.0470 |
4.3651 |
5.0347 |
4.3821 |
2.5347 |
| 4.4930 |
4.5345 |
4.5345 |
| H14 |
3.3486 |
3.9870 |
5.4077 |
6.1550 |
5.7486 |
4.4488 |
2.0481 |
1.0976 |
3.7126 |
6.0930 |
7.2416 |
6.6263 |
4.4930 |
| 1.8080 |
1.8080 |
| H15 |
2.7976 |
2.9007 |
4.2685 |
5.2339 |
5.1659 |
4.1204 |
2.1405 |
1.1044 |
2.4114 |
4.7911 |
6.2627 |
6.1638 |
4.5345 |
1.8080 |
| 1.8123 |
| H16 |
2.7976 |
2.9007 |
4.2685 |
5.2339 |
5.1659 |
4.1204 |
2.1405 |
1.1044 |
2.4114 |
4.7911 |
6.2627 |
6.1638 |
4.5345 |
1.8080 |
1.8123 |
|
Maximum atom distance is 7.2416Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.074 |
|
C1 |
C6 |
C5 |
119.643 |
|
C1 |
O7 |
C8 |
117.520 |
|
C2 |
C1 |
C6 |
120.661 |
|
C2 |
C1 |
O7 |
124.583 |
|
C2 |
C3 |
C4 |
120.759 |
|
C3 |
C4 |
C5 |
119.451 |
|
C4 |
C5 |
C6 |
120.412 |
|
C6 |
C1 |
O7 |
114.756 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
121.480 |
|
C1 |
C6 |
H13 |
118.559 |
|
C2 |
C3 |
H10 |
119.108 |
|
C3 |
C2 |
H9 |
119.446 |
|
C3 |
C4 |
H11 |
120.270 |
|
C4 |
C3 |
H10 |
120.133 |
|
C4 |
C5 |
H12 |
120.058 |
|
C5 |
C4 |
H11 |
120.280 |
|
C5 |
C6 |
H13 |
121.798 |
|
C6 |
C5 |
H12 |
119.530 |
|
O7 |
C8 |
H14 |
104.072 |
|
O7 |
C8 |
H15 |
110.806 |
|
O7 |
C8 |
H16 |
110.806 |
|
H14 |
C8 |
H15 |
110.376 |
|
H14 |
C8 |
H16 |
110.376 |
|
H15 |
C8 |
H16 |
110.260 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.