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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=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5304 |
0.0000 |
|
0.4573 |
0.2687 |
0.0000 |
| C2 |
0.9297 |
-0.5124 |
0.0000 |
|
-0.9128 |
0.5420 |
0.0000 |
| C3 |
0.4742 |
-1.8336 |
0.0000 |
|
-1.8212 |
-0.5201 |
0.0000 |
| C4 |
-0.8867 |
-2.1213 |
0.0000 |
|
-1.3798 |
-1.8391 |
0.0000 |
| C5 |
-1.8079 |
-1.0707 |
0.0000 |
|
-0.0073 |
-2.1011 |
0.0000 |
| C6 |
-1.3707 |
0.2474 |
0.0000 |
|
0.9077 |
-1.0565 |
0.0000 |
| O7 |
0.3202 |
1.8628 |
0.0000 |
|
1.4439 |
1.2198 |
0.0000 |
| C8 |
1.7036 |
2.1840 |
0.0000 |
|
1.0199 |
2.5752 |
0.0000 |
| H9 |
1.9909 |
-0.3172 |
0.0000 |
|
-1.2821 |
1.5558 |
0.0000 |
| H10 |
1.1979 |
-2.6378 |
0.0000 |
|
-2.8811 |
-0.3035 |
0.0000 |
| H11 |
-1.2275 |
-3.1471 |
0.0000 |
|
-2.0915 |
-2.6526 |
0.0000 |
| H12 |
-2.8694 |
-1.2784 |
0.0000 |
|
0.3514 |
-3.1216 |
0.0000 |
| H13 |
-2.0651 |
1.0757 |
0.0000 |
|
1.9736 |
-1.2356 |
0.0000 |
| H14 |
1.7525 |
3.2673 |
0.0000 |
|
1.9292 |
3.1661 |
0.0000 |
| H15 |
2.2027 |
1.7967 |
0.8892 |
|
0.4332 |
2.8093 |
0.8892 |
| H16 |
2.2027 |
1.7967 |
-0.8892 |
|
0.4332 |
2.8093 |
-0.8892 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3971 |
2.4111 |
2.7960 |
2.4149 |
1.3996 |
1.3704 |
2.3741 |
2.1639 |
3.3871 |
3.8769 |
3.3919 |
2.1359 |
3.2499 |
2.6918 |
2.6918 |
| C2 |
1.3971 |
|
1.3975 |
2.4264 |
2.7939 |
2.4226 |
2.4522 |
2.8053 |
1.0790 |
2.1422 |
3.4051 |
3.8756 |
3.3899 |
3.8682 |
2.7827 |
2.7827 |
| C3 |
2.4111 |
1.3975 |
|
1.3909 |
2.4062 |
2.7810 |
3.6997 |
4.2015 |
2.1448 |
1.0819 |
2.1496 |
3.3894 |
3.8616 |
5.2586 |
4.1180 |
4.1180 |
| C4 |
2.7960 |
2.4264 |
1.3909 |
|
1.3973 |
2.4176 |
4.1629 |
5.0244 |
3.3964 |
2.1476 |
1.0809 |
2.1545 |
3.4073 |
6.0001 |
5.0681 |
5.0681 |
| C5 |
2.4149 |
2.7939 |
2.4062 |
1.3973 |
|
1.3886 |
3.6241 |
4.7878 |
3.8728 |
3.3898 |
2.1560 |
1.0817 |
2.1617 |
5.6119 |
5.0097 |
5.0097 |
| C6 |
1.3996 |
2.4226 |
2.7810 |
2.4176 |
1.3886 |
| 2.3386 |
3.6334 |
3.4087 |
3.8629 |
3.3974 |
2.1388 |
1.0809 |
4.3444 |
3.9950 |
3.9950 |
| O7 |
1.3704 |
2.4522 |
3.6997 |
4.1629 |
3.6241 |
2.3386 |
|
1.4201 |
2.7466 |
4.5854 |
5.2435 |
4.4768 |
2.5119 |
2.0059 |
2.0829 |
2.0829 |
| C8 |
2.3741 |
2.8053 |
4.2015 |
5.0244 |
4.7878 |
3.6334 |
1.4201 |
| 2.5176 |
4.8482 |
6.0837 |
5.7359 |
3.9283 |
1.0844 |
1.0907 |
1.0907 |
| H9 |
2.1639 |
1.0790 |
2.1448 |
3.3964 |
3.8728 |
3.4087 |
2.7466 |
2.5176 |
| 2.4524 |
4.2856 |
4.9545 |
4.2886 |
3.5924 |
2.3031 |
2.3031 |
| H10 |
3.3871 |
2.1422 |
1.0819 |
2.1476 |
3.3898 |
3.8629 |
4.5854 |
4.8482 |
2.4524 |
| 2.4783 |
4.2885 |
4.9434 |
5.9311 |
4.6331 |
4.6331 |
| H11 |
3.8769 |
3.4051 |
2.1496 |
1.0809 |
2.1560 |
3.3974 |
5.2435 |
6.0837 |
4.2856 |
2.4783 |
| 2.4875 |
4.3050 |
7.0727 |
6.0826 |
6.0826 |
| H12 |
3.3919 |
3.8756 |
3.3894 |
2.1545 |
1.0817 |
2.1388 |
4.4768 |
5.7359 |
4.9545 |
4.2885 |
2.4875 |
| 2.4877 |
6.4827 |
5.9978 |
5.9978 |
| H13 |
2.1359 |
3.3899 |
3.8616 |
3.4073 |
2.1617 |
1.0809 |
2.5119 |
3.9283 |
4.2886 |
4.9434 |
4.3050 |
2.4877 |
| 4.4019 |
4.4187 |
4.4187 |
| H14 |
3.2499 |
3.8682 |
5.2586 |
6.0001 |
5.6119 |
4.3444 |
2.0059 |
1.0844 |
3.5924 |
5.9311 |
7.0727 |
6.4827 |
4.4019 |
| 1.7765 |
1.7765 |
| H15 |
2.6918 |
2.7827 |
4.1180 |
5.0681 |
5.0097 |
3.9950 |
2.0829 |
1.0907 |
2.3031 |
4.6331 |
6.0826 |
5.9978 |
4.4187 |
1.7765 |
| 1.7783 |
| H16 |
2.6918 |
2.7827 |
4.1180 |
5.0681 |
5.0097 |
3.9950 |
2.0829 |
1.0907 |
2.3031 |
4.6331 |
6.0826 |
5.9978 |
4.4187 |
1.7765 |
1.7783 |
|
Maximum atom distance is 7.0727Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.259 |
|
C1 |
C6 |
C5 |
120.016 |
|
C1 |
O7 |
C8 |
116.583 |
|
C2 |
C1 |
C6 |
120.053 |
|
C2 |
C1 |
O7 |
124.768 |
|
C2 |
C3 |
C4 |
120.958 |
|
C3 |
C4 |
C5 |
119.309 |
|
C4 |
C5 |
C6 |
120.405 |
|
C6 |
C1 |
O7 |
115.180 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
121.296 |
|
C1 |
C6 |
H13 |
118.311 |
|
C2 |
C3 |
H10 |
118.994 |
|
C3 |
C2 |
H9 |
119.445 |
|
C3 |
C4 |
H11 |
120.317 |
|
C4 |
C3 |
H10 |
120.048 |
|
C4 |
C5 |
H12 |
120.171 |
|
C5 |
C4 |
H11 |
120.374 |
|
C5 |
C6 |
H13 |
121.674 |
|
C6 |
C5 |
H12 |
119.424 |
|
O7 |
C8 |
H14 |
105.654 |
|
O7 |
C8 |
H15 |
111.436 |
|
O7 |
C8 |
H16 |
111.436 |
|
H14 |
C8 |
H15 |
109.515 |
|
H14 |
C8 |
H16 |
109.515 |
|
H15 |
C8 |
H16 |
109.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.