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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5219 |
0.0000 |
|
0.4543 |
0.2569 |
0.0000 |
| C2 |
0.9322 |
-0.5438 |
0.0000 |
|
-0.9322 |
0.5437 |
0.0000 |
| C3 |
0.4543 |
-1.8778 |
0.0000 |
|
-1.8582 |
-0.5290 |
0.0000 |
| C4 |
-0.9307 |
-2.1497 |
0.0000 |
|
-1.4130 |
-1.8684 |
0.0000 |
| C5 |
-1.8515 |
-1.0713 |
0.0000 |
|
-0.0210 |
-2.1390 |
0.0000 |
| C6 |
-1.3927 |
0.2605 |
0.0000 |
|
0.9124 |
-1.0840 |
0.0000 |
| O7 |
0.3558 |
1.8866 |
0.0000 |
|
1.4670 |
1.2384 |
0.0000 |
| C8 |
1.7740 |
2.2375 |
0.0000 |
|
1.0742 |
2.6457 |
0.0000 |
| H9 |
2.0016 |
-0.3569 |
0.0000 |
|
-1.2961 |
1.5666 |
0.0000 |
| H10 |
1.1709 |
-2.6970 |
0.0000 |
|
-2.9240 |
-0.3085 |
0.0000 |
| H11 |
-1.2884 |
-3.1766 |
0.0000 |
|
-2.1307 |
-2.6853 |
0.0000 |
| H12 |
-2.9219 |
-1.2677 |
0.0000 |
|
0.3350 |
-3.1674 |
0.0000 |
| H13 |
-2.0799 |
1.1019 |
0.0000 |
|
1.9830 |
-1.2680 |
0.0000 |
| H14 |
1.7997 |
3.3291 |
0.0000 |
|
2.0118 |
3.2054 |
0.0000 |
| H15 |
2.2793 |
1.8557 |
0.8991 |
|
0.4932 |
2.8975 |
0.8991 |
| H16 |
2.2793 |
1.8557 |
-0.8991 |
|
0.4932 |
2.8975 |
-0.8991 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.4158 |
2.4423 |
2.8291 |
2.4426 |
1.4170 |
1.4103 |
2.4679 |
2.1861 |
3.4253 |
3.9165 |
3.4264 |
2.1592 |
3.3345 |
2.7897 |
2.7897 |
| C2 |
1.4158 |
|
1.4171 |
2.4596 |
2.8333 |
2.4601 |
2.4978 |
2.9058 |
1.0856 |
2.1665 |
3.4443 |
3.9215 |
3.4323 |
3.9688 |
2.8949 |
2.8949 |
| C3 |
2.4423 |
1.4171 |
|
1.4114 |
2.4428 |
2.8256 |
3.7657 |
4.3218 |
2.1697 |
1.0884 |
2.1734 |
3.4309 |
3.9116 |
5.3779 |
4.2518 |
4.2518 |
| C4 |
2.8291 |
2.4596 |
1.4114 |
|
1.4181 |
2.4542 |
4.2364 |
5.1540 |
3.4370 |
2.1717 |
1.0874 |
2.1778 |
3.4487 |
6.1214 |
5.2111 |
5.2111 |
| C5 |
2.4426 |
2.8333 |
2.4428 |
1.4181 |
|
1.4087 |
3.6907 |
4.9085 |
3.9188 |
3.4319 |
2.1793 |
1.0882 |
2.1852 |
5.7179 |
5.1419 |
5.1419 |
| C6 |
1.4170 |
2.4601 |
2.8256 |
2.4542 |
1.4087 |
| 2.3877 |
3.7332 |
3.4501 |
3.9140 |
3.4387 |
2.1619 |
1.0863 |
4.4280 |
4.1032 |
4.1032 |
| O7 |
1.4103 |
2.4978 |
3.7657 |
4.2364 |
3.6907 |
2.3877 |
|
1.4610 |
2.7825 |
4.6555 |
5.3235 |
4.5489 |
2.5589 |
2.0410 |
2.1235 |
2.1235 |
| C8 |
2.4679 |
2.9058 |
4.3218 |
5.1540 |
4.9085 |
3.7332 |
1.4610 |
| 2.6044 |
4.9712 |
6.2202 |
5.8599 |
4.0177 |
1.0919 |
1.0998 |
1.0998 |
| H9 |
2.1861 |
1.0856 |
2.1697 |
3.4370 |
3.9188 |
3.4501 |
2.7825 |
2.6044 |
| 2.4832 |
4.3330 |
5.0071 |
4.3344 |
3.6915 |
2.4044 |
2.4044 |
| H10 |
3.4253 |
2.1665 |
1.0884 |
2.1717 |
3.4319 |
3.9140 |
4.6555 |
4.9712 |
2.4832 |
| 2.5057 |
4.3352 |
4.9999 |
6.0588 |
4.7711 |
4.7711 |
| H11 |
3.9165 |
3.4443 |
2.1734 |
1.0874 |
2.1793 |
3.4387 |
5.3235 |
6.2202 |
4.3330 |
2.5057 |
| 2.5124 |
4.3511 |
7.2014 |
6.2338 |
6.2338 |
| H12 |
3.4264 |
3.9215 |
3.4309 |
2.1778 |
1.0882 |
2.1619 |
4.5489 |
5.8599 |
5.0071 |
4.3352 |
2.5124 |
| 2.5147 |
6.5896 |
6.1332 |
6.1332 |
| H13 |
2.1592 |
3.4323 |
3.9116 |
3.4487 |
2.1852 |
1.0863 |
2.5589 |
4.0177 |
4.3344 |
4.9999 |
4.3511 |
2.5147 |
| 4.4734 |
4.5143 |
4.5143 |
| H14 |
3.3345 |
3.9688 |
5.3779 |
6.1214 |
5.7179 |
4.4280 |
2.0410 |
1.0919 |
3.6915 |
6.0588 |
7.2014 |
6.5896 |
4.4734 |
| 1.7915 |
1.7915 |
| H15 |
2.7897 |
2.8949 |
4.2518 |
5.2111 |
5.1419 |
4.1032 |
2.1235 |
1.0998 |
2.4044 |
4.7711 |
6.2338 |
6.1332 |
4.5143 |
1.7915 |
| 1.7983 |
| H16 |
2.7897 |
2.8949 |
4.2518 |
5.2111 |
5.1419 |
4.1032 |
2.1235 |
1.0998 |
2.4044 |
4.7711 |
6.2338 |
6.1332 |
4.5143 |
1.7915 |
1.7983 |
|
Maximum atom distance is 7.2014Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.111 |
|
C1 |
C6 |
C5 |
119.636 |
|
C1 |
O7 |
C8 |
118.508 |
|
C2 |
C1 |
C6 |
120.551 |
|
C2 |
C1 |
O7 |
124.210 |
|
C2 |
C3 |
C4 |
120.818 |
|
C3 |
C4 |
C5 |
119.386 |
|
C4 |
C5 |
C6 |
120.498 |
|
C6 |
C1 |
O7 |
115.240 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
121.270 |
|
C1 |
C6 |
H13 |
118.611 |
|
C2 |
C3 |
H10 |
119.109 |
|
C3 |
C2 |
H9 |
119.619 |
|
C3 |
C4 |
H11 |
120.317 |
|
C4 |
C3 |
H10 |
120.073 |
|
C4 |
C5 |
H12 |
120.100 |
|
C5 |
C4 |
H11 |
120.297 |
|
C5 |
C6 |
H13 |
121.753 |
|
C6 |
C5 |
H12 |
119.402 |
|
O7 |
C8 |
H14 |
105.242 |
|
O7 |
C8 |
H15 |
111.258 |
|
O7 |
C8 |
H16 |
111.258 |
|
H14 |
C8 |
H15 |
109.652 |
|
H14 |
C8 |
H16 |
109.652 |
|
H15 |
C8 |
H16 |
109.686 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.