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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
B3LYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5261 |
0.0000 |
|
0.4565 |
0.2615 |
0.0000 |
| C2 |
0.9215 |
-0.5192 |
0.0000 |
|
-0.9086 |
0.5414 |
0.0000 |
| C3 |
0.4643 |
-1.8353 |
0.0000 |
|
-1.8232 |
-0.5095 |
0.0000 |
| C4 |
-0.8923 |
-2.1191 |
0.0000 |
|
-1.3951 |
-1.8277 |
0.0000 |
| C5 |
-1.8062 |
-1.0672 |
0.0000 |
|
-0.0281 |
-2.0978 |
0.0000 |
| C6 |
-1.3687 |
0.2455 |
0.0000 |
|
0.8934 |
-1.0655 |
0.0000 |
| O7 |
0.3340 |
1.8490 |
0.0000 |
|
1.4383 |
1.2090 |
0.0000 |
| C8 |
1.7074 |
2.2001 |
0.0000 |
|
1.0602 |
2.5752 |
0.0000 |
| H9 |
1.9829 |
-0.3254 |
0.0000 |
|
-1.2681 |
1.5587 |
0.0000 |
| H10 |
1.1860 |
-2.6411 |
0.0000 |
|
-2.8813 |
-0.2839 |
0.0000 |
| H11 |
-1.2372 |
-3.1434 |
0.0000 |
|
-2.1124 |
-2.6361 |
0.0000 |
| H12 |
-2.8683 |
-1.2725 |
0.0000 |
|
0.3217 |
-3.1213 |
0.0000 |
| H13 |
-2.0658 |
1.0716 |
0.0000 |
|
1.9567 |
-1.2597 |
0.0000 |
| H14 |
1.7407 |
3.2863 |
0.0000 |
|
1.9861 |
3.1440 |
0.0000 |
| H15 |
2.2167 |
1.8237 |
0.8912 |
|
0.4804 |
2.8300 |
0.8912 |
| H16 |
2.2167 |
1.8237 |
-0.8912 |
|
0.4804 |
2.8300 |
-0.8912 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3935 |
2.4065 |
2.7916 |
2.4085 |
1.3971 |
1.3645 |
2.3911 |
2.1580 |
3.3820 |
3.8724 |
3.3855 |
2.1366 |
3.2632 |
2.7188 |
2.7188 |
| C2 |
1.3935 |
|
1.3932 |
2.4186 |
2.7822 |
2.4144 |
2.4400 |
2.8306 |
1.0789 |
2.1383 |
3.3979 |
3.8639 |
3.3844 |
3.8927 |
2.8215 |
2.8215 |
| C3 |
2.4065 |
1.3932 |
|
1.3860 |
2.3969 |
2.7730 |
3.6866 |
4.2225 |
2.1414 |
1.0818 |
2.1462 |
3.3798 |
3.8537 |
5.2782 |
4.1536 |
4.1536 |
| C4 |
2.7916 |
2.4186 |
1.3860 |
|
1.3934 |
2.4121 |
4.1533 |
5.0412 |
3.3888 |
2.1429 |
1.0808 |
2.1497 |
3.3996 |
6.0125 |
5.0996 |
5.0996 |
| C5 |
2.4085 |
2.7822 |
2.3969 |
1.3934 |
|
1.3837 |
3.6174 |
4.7980 |
3.8610 |
3.3809 |
2.1527 |
1.0817 |
2.1545 |
5.6155 |
5.0334 |
5.0334 |
| C6 |
1.3971 |
2.4144 |
2.7730 |
2.4121 |
1.3837 |
| 2.3389 |
3.6445 |
3.3998 |
3.8547 |
3.3914 |
2.1338 |
1.0809 |
4.3491 |
4.0174 |
4.0174 |
| O7 |
1.3645 |
2.4400 |
3.6866 |
4.1533 |
3.6174 |
2.3389 |
|
1.4175 |
2.7289 |
4.5703 |
5.2338 |
4.4720 |
2.5226 |
2.0110 |
2.0831 |
2.0831 |
| C8 |
2.3911 |
2.8306 |
4.2225 |
5.0412 |
4.7980 |
3.6445 |
1.4175 |
| 2.5405 |
4.8692 |
6.1011 |
5.7442 |
3.9383 |
1.0867 |
1.0933 |
1.0933 |
| H9 |
2.1580 |
1.0789 |
2.1414 |
3.3888 |
3.8610 |
3.3998 |
2.7289 |
2.5405 |
| 2.4490 |
4.2790 |
4.9427 |
4.2829 |
3.6198 |
2.3382 |
2.3382 |
| H10 |
3.3820 |
2.1383 |
1.0818 |
2.1429 |
3.3809 |
3.8547 |
4.5703 |
4.8692 |
2.4490 |
| 2.4747 |
4.2791 |
4.9354 |
5.9533 |
4.6681 |
4.6681 |
| H11 |
3.8724 |
3.3979 |
2.1462 |
1.0808 |
2.1527 |
3.3914 |
5.2338 |
6.1011 |
4.2790 |
2.4747 |
| 2.4821 |
4.2956 |
7.0858 |
6.1151 |
6.1151 |
| H12 |
3.3855 |
3.8639 |
3.3798 |
2.1497 |
1.0817 |
2.1338 |
4.4720 |
5.7442 |
4.9427 |
4.2791 |
2.4821 |
| 2.4776 |
6.4827 |
6.0197 |
6.0197 |
| H13 |
2.1366 |
3.3844 |
3.8537 |
3.3996 |
2.1545 |
1.0809 |
2.5226 |
3.9383 |
4.2829 |
4.9354 |
4.2956 |
2.4776 |
| 4.4039 |
4.4384 |
4.4384 |
| H14 |
3.2632 |
3.8927 |
5.2782 |
6.0125 |
5.6155 |
4.3491 |
2.0110 |
1.0867 |
3.6198 |
5.9533 |
7.0858 |
6.4827 |
4.4039 |
| 1.7777 |
1.7777 |
| H15 |
2.7188 |
2.8215 |
4.1536 |
5.0996 |
5.0334 |
4.0174 |
2.0831 |
1.0933 |
2.3382 |
4.6681 |
6.1151 |
6.0197 |
4.4384 |
1.7777 |
| 1.7824 |
| H16 |
2.7188 |
2.8215 |
4.1536 |
5.0996 |
5.0334 |
4.0174 |
2.0831 |
1.0933 |
2.3382 |
4.6681 |
6.1151 |
6.0197 |
4.4384 |
1.7777 |
1.7824 |
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Maximum atom distance is 7.0858Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.446 |
|
C1 |
C6 |
C5 |
120.020 |
|
C1 |
O7 |
C8 |
118.512 |
|
C2 |
C1 |
C6 |
119.813 |
|
C2 |
C1 |
O7 |
124.430 |
|
C2 |
C3 |
C4 |
120.973 |
|
C3 |
C4 |
C5 |
119.168 |
|
C4 |
C5 |
C6 |
120.580 |
|
C6 |
C1 |
O7 |
115.757 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
121.050 |
|
C1 |
C6 |
H13 |
118.575 |
|
C2 |
C3 |
H10 |
118.998 |
|
C3 |
C2 |
H9 |
119.504 |
|
C3 |
C4 |
H11 |
120.424 |
|
C4 |
C3 |
H10 |
120.028 |
|
C4 |
C5 |
H12 |
120.046 |
|
C5 |
C4 |
H11 |
120.407 |
|
C5 |
C6 |
H13 |
121.405 |
|
C6 |
C5 |
H12 |
119.374 |
|
O7 |
C8 |
H14 |
106.097 |
|
O7 |
C8 |
H15 |
111.472 |
|
O7 |
C8 |
H16 |
111.472 |
|
H14 |
C8 |
H15 |
109.261 |
|
H14 |
C8 |
H16 |
109.261 |
|
H15 |
C8 |
H16 |
109.200 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.