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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
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5315 |
0.0000 |
|
0.4573 |
0.2709 |
0.0000 |
| C2 |
0.9283 |
-0.5136 |
0.0000 |
|
-0.9151 |
0.5368 |
0.0000 |
| C3 |
0.4751 |
-1.8346 |
0.0000 |
|
-1.8205 |
-0.5264 |
0.0000 |
| C4 |
-0.8846 |
-2.1249 |
0.0000 |
|
-1.3772 |
-1.8443 |
0.0000 |
| C5 |
-1.8050 |
-1.0736 |
0.0000 |
|
-0.0035 |
-2.1002 |
0.0000 |
| C6 |
-1.3715 |
0.2447 |
0.0000 |
|
0.9096 |
-1.0552 |
0.0000 |
| O7 |
0.3253 |
1.8531 |
0.0000 |
|
1.4284 |
1.2245 |
0.0000 |
| C8 |
1.6944 |
2.1980 |
0.0000 |
|
1.0272 |
2.5781 |
0.0000 |
| H9 |
1.9940 |
-0.3142 |
0.0000 |
|
-1.2868 |
1.5553 |
0.0000 |
| H10 |
1.2038 |
-2.6409 |
0.0000 |
|
-2.8856 |
-0.3106 |
0.0000 |
| H11 |
-1.2272 |
-3.1552 |
0.0000 |
|
-2.0889 |
-2.6641 |
0.0000 |
| H12 |
-2.8712 |
-1.2832 |
0.0000 |
|
0.3596 |
-3.1243 |
0.0000 |
| H13 |
-2.0728 |
1.0733 |
0.0000 |
|
1.9799 |
-1.2361 |
0.0000 |
| H14 |
1.7324 |
3.2884 |
0.0000 |
|
1.9460 |
3.1667 |
0.0000 |
| H15 |
2.2092 |
1.8213 |
0.8937 |
|
0.4407 |
2.8290 |
0.8937 |
| H16 |
2.2092 |
1.8213 |
-0.8937 |
|
0.4407 |
2.8290 |
-0.8937 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3979 |
2.4133 |
2.7998 |
2.4154 |
1.4012 |
1.3610 |
2.3765 |
2.1659 |
3.3931 |
3.8855 |
3.3967 |
2.1424 |
3.2560 |
2.7098 |
2.7098 |
| C2 |
1.3979 |
|
1.3965 |
2.4255 |
2.7901 |
2.4216 |
2.4423 |
2.8177 |
1.0842 |
2.1450 |
3.4094 |
3.8767 |
3.3948 |
3.8861 |
2.8091 |
2.8091 |
| C3 |
2.4133 |
1.3965 |
|
1.3904 |
2.4038 |
2.7809 |
3.6907 |
4.2128 |
2.1491 |
1.0868 |
2.1545 |
3.3915 |
3.8662 |
5.2750 |
4.1438 |
4.1438 |
| C4 |
2.7998 |
2.4255 |
1.3904 |
|
1.3973 |
2.4191 |
4.1579 |
5.0337 |
3.4008 |
2.1512 |
1.0857 |
2.1575 |
3.4117 |
6.0127 |
5.0934 |
5.0934 |
| C5 |
2.4154 |
2.7901 |
2.4038 |
1.3973 |
|
1.3877 |
3.6199 |
4.7905 |
3.8742 |
3.3925 |
2.1603 |
1.0866 |
2.1635 |
5.6161 |
5.0292 |
5.0292 |
| C6 |
1.4012 |
2.4216 |
2.7809 |
2.4191 |
1.3877 |
| 2.3380 |
3.6352 |
3.4116 |
3.8676 |
3.4029 |
2.1410 |
1.0855 |
4.3473 |
4.0132 |
4.0132 |
| O7 |
1.3610 |
2.4423 |
3.6907 |
4.1579 |
3.6199 |
2.3380 |
|
1.4118 |
2.7352 |
4.5790 |
5.2433 |
4.4782 |
2.5217 |
2.0100 |
2.0853 |
2.0853 |
| C8 |
2.3765 |
2.8177 |
4.2128 |
5.0337 |
4.7905 |
3.6352 |
1.4118 |
| 2.5300 |
4.8636 |
6.0984 |
5.7414 |
3.9314 |
1.0911 |
1.0980 |
1.0980 |
| H9 |
2.1659 |
1.0842 |
2.1491 |
3.4008 |
3.8742 |
3.4116 |
2.7352 |
2.5300 |
| 2.4572 |
4.2950 |
4.9608 |
4.2970 |
3.6121 |
2.3249 |
2.3249 |
| H10 |
3.3931 |
2.1450 |
1.0868 |
2.1512 |
3.3925 |
3.8676 |
4.5790 |
4.8636 |
2.4572 |
| 2.4847 |
4.2952 |
4.9528 |
5.9528 |
4.6605 |
4.6605 |
| H11 |
3.8855 |
3.4094 |
2.1545 |
1.0857 |
2.1603 |
3.4029 |
5.2433 |
6.0984 |
4.2950 |
2.4847 |
| 2.4914 |
4.3121 |
7.0907 |
6.1133 |
6.1133 |
| H12 |
3.3967 |
3.8767 |
3.3915 |
2.1575 |
1.0866 |
2.1410 |
4.4782 |
5.7414 |
4.9608 |
4.2952 |
2.4914 |
| 2.4881 |
6.4880 |
6.0206 |
6.0206 |
| H13 |
2.1424 |
3.3948 |
3.8662 |
3.4117 |
2.1635 |
1.0855 |
2.5217 |
3.9314 |
4.2970 |
4.9528 |
4.3121 |
2.4881 |
| 4.4030 |
4.4378 |
4.4378 |
| H14 |
3.2560 |
3.8861 |
5.2750 |
6.0127 |
5.6161 |
4.3473 |
2.0100 |
1.0911 |
3.6121 |
5.9528 |
7.0907 |
6.4880 |
4.4030 |
| 1.7828 |
1.7828 |
| H15 |
2.7098 |
2.8091 |
4.1438 |
5.0934 |
5.0292 |
4.0132 |
2.0853 |
1.0980 |
2.3249 |
4.6605 |
6.1133 |
6.0206 |
4.4378 |
1.7828 |
| 1.7874 |
| H16 |
2.7098 |
2.8091 |
4.1438 |
5.0934 |
5.0292 |
4.0132 |
2.0853 |
1.0980 |
2.3249 |
4.6605 |
6.1133 |
6.0206 |
4.4378 |
1.7828 |
1.7874 |
|
Maximum atom distance is 7.0907Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.451 |
|
C1 |
C6 |
C5 |
120.014 |
|
C1 |
O7 |
C8 |
117.970 |
|
C2 |
C1 |
C6 |
119.802 |
|
C2 |
C1 |
O7 |
124.557 |
|
C2 |
C3 |
C4 |
120.990 |
|
C3 |
C4 |
C5 |
119.146 |
|
C4 |
C5 |
C6 |
120.597 |
|
C6 |
C1 |
O7 |
115.642 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
121.014 |
|
C1 |
C6 |
H13 |
118.430 |
|
C2 |
C3 |
H10 |
118.961 |
|
C3 |
C2 |
H9 |
119.535 |
|
C3 |
C4 |
H11 |
120.444 |
|
C4 |
C3 |
H10 |
120.049 |
|
C4 |
C5 |
H12 |
120.076 |
|
C5 |
C4 |
H11 |
120.410 |
|
C5 |
C6 |
H13 |
121.556 |
|
C6 |
C5 |
H12 |
119.327 |
|
O7 |
C8 |
H14 |
106.138 |
|
O7 |
C8 |
H15 |
111.771 |
|
O7 |
C8 |
H16 |
111.771 |
|
H14 |
C8 |
H15 |
109.056 |
|
H14 |
C8 |
H16 |
109.056 |
|
H15 |
C8 |
H16 |
108.958 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.