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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
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5314 |
0.0000 |
|
0.4606 |
0.2650 |
0.0000 |
| C2 |
0.9254 |
-0.5133 |
0.0000 |
|
-0.9064 |
0.5461 |
0.0000 |
| C3 |
0.4736 |
-1.8325 |
0.0000 |
|
-1.8245 |
-0.5034 |
0.0000 |
| C4 |
-0.8834 |
-2.1228 |
0.0000 |
|
-1.3994 |
-1.8244 |
0.0000 |
| C5 |
-1.8020 |
-1.0729 |
0.0000 |
|
-0.0312 |
-2.0970 |
0.0000 |
| C6 |
-1.3688 |
0.2426 |
0.0000 |
|
0.8930 |
-1.0654 |
0.0000 |
| O7 |
0.3258 |
1.8504 |
0.0000 |
|
1.4413 |
1.2053 |
0.0000 |
| C8 |
1.6932 |
2.1979 |
0.0000 |
|
1.0607 |
2.5637 |
0.0000 |
| H9 |
1.9912 |
-0.3170 |
0.0000 |
|
-1.2679 |
1.5678 |
0.0000 |
| H10 |
1.2022 |
-2.6382 |
0.0000 |
|
-2.8863 |
-0.2738 |
0.0000 |
| H11 |
-1.2257 |
-3.1527 |
0.0000 |
|
-2.1213 |
-2.6347 |
0.0000 |
| H12 |
-2.8679 |
-1.2823 |
0.0000 |
|
0.3189 |
-3.1253 |
0.0000 |
| H13 |
-2.0701 |
1.0707 |
0.0000 |
|
1.9605 |
-1.2602 |
0.0000 |
| H14 |
1.7253 |
3.2866 |
0.0000 |
|
1.9883 |
3.1345 |
0.0000 |
| H15 |
2.2054 |
1.8233 |
0.8940 |
|
0.4805 |
2.8209 |
0.8940 |
| H16 |
2.2054 |
1.8233 |
-0.8940 |
|
0.4805 |
2.8209 |
-0.8940 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3955 |
2.4109 |
2.7973 |
2.4127 |
1.3989 |
1.3587 |
2.3758 |
2.1644 |
3.3899 |
3.8826 |
3.3932 |
2.1392 |
3.2509 |
2.7078 |
2.7078 |
| C2 |
1.3955 |
|
1.3945 |
2.4212 |
2.7842 |
2.4155 |
2.4385 |
2.8178 |
1.0838 |
2.1429 |
3.4049 |
3.8704 |
3.3885 |
3.8832 |
2.8102 |
2.8102 |
| C3 |
2.4109 |
1.3945 |
|
1.3877 |
2.3991 |
2.7750 |
3.6859 |
4.2109 |
2.1448 |
1.0863 |
2.1518 |
3.3865 |
3.8599 |
5.2699 |
4.1429 |
4.1429 |
| C4 |
2.7973 |
2.4212 |
1.3877 |
|
1.3950 |
2.4147 |
4.1531 |
5.0306 |
3.3947 |
2.1483 |
1.0853 |
2.1551 |
3.4069 |
6.0055 |
5.0903 |
5.0903 |
| C5 |
2.4127 |
2.7842 |
2.3991 |
1.3950 |
|
1.3851 |
3.6158 |
4.7870 |
3.8679 |
3.3876 |
2.1581 |
1.0862 |
2.1604 |
5.6078 |
5.0246 |
5.0246 |
| C6 |
1.3989 |
2.4155 |
2.7750 |
2.4147 |
1.3851 |
| 2.3360 |
3.6330 |
3.4063 |
3.8613 |
3.3983 |
2.1384 |
1.0851 |
4.3404 |
4.0091 |
4.0091 |
| O7 |
1.3587 |
2.4385 |
3.6859 |
4.1531 |
3.6158 |
2.3360 |
|
1.4108 |
2.7333 |
4.5734 |
5.2381 |
4.4736 |
2.5196 |
2.0053 |
2.0815 |
2.0815 |
| C8 |
2.3758 |
2.8178 |
4.2109 |
5.0306 |
4.7870 |
3.6330 |
1.4108 |
| 2.5325 |
4.8610 |
6.0950 |
5.7372 |
3.9284 |
1.0892 |
1.0963 |
1.0963 |
| H9 |
2.1644 |
1.0838 |
2.1448 |
3.3947 |
3.8679 |
3.4063 |
2.7333 |
2.5325 |
| 2.4517 |
4.2883 |
4.9541 |
4.2919 |
3.6134 |
2.3294 |
2.3294 |
| H10 |
3.3899 |
2.1429 |
1.0863 |
2.1483 |
3.3876 |
3.8613 |
4.5734 |
4.8610 |
2.4517 |
| 2.4818 |
4.2900 |
4.9461 |
5.9479 |
4.6595 |
4.6595 |
| H11 |
3.8826 |
3.4049 |
2.1518 |
1.0853 |
2.1581 |
3.3983 |
5.2381 |
6.0950 |
4.2883 |
2.4818 |
| 2.4890 |
4.3070 |
7.0833 |
6.1100 |
6.1100 |
| H12 |
3.3932 |
3.8704 |
3.3865 |
2.1551 |
1.0862 |
2.1384 |
4.4736 |
5.7372 |
4.9541 |
4.2900 |
2.4890 |
| 2.4846 |
6.4786 |
6.0151 |
6.0151 |
| H13 |
2.1392 |
3.3885 |
3.8599 |
3.4069 |
2.1604 |
1.0851 |
2.5196 |
3.9284 |
4.2919 |
4.9461 |
4.3070 |
2.4846 |
| 4.3949 |
4.4323 |
4.4323 |
| H14 |
3.2509 |
3.8832 |
5.2699 |
6.0055 |
5.6078 |
4.3404 |
2.0053 |
1.0892 |
3.6134 |
5.9479 |
7.0833 |
6.4786 |
4.3949 |
| 1.7807 |
1.7807 |
| H15 |
2.7078 |
2.8102 |
4.1429 |
5.0903 |
5.0246 |
4.0091 |
2.0815 |
1.0963 |
2.3294 |
4.6595 |
6.1100 |
6.0151 |
4.4323 |
1.7807 |
| 1.7880 |
| H16 |
2.7078 |
2.8102 |
4.1429 |
5.0903 |
5.0246 |
4.0091 |
2.0815 |
1.0963 |
2.3294 |
4.6595 |
6.1100 |
6.0151 |
4.4323 |
1.7807 |
1.7880 |
|
Maximum atom distance is 7.0833Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.561 |
|
C1 |
C6 |
C5 |
120.138 |
|
C1 |
O7 |
C8 |
118.137 |
|
C2 |
C1 |
C6 |
119.625 |
|
C2 |
C1 |
O7 |
124.588 |
|
C2 |
C3 |
C4 |
120.977 |
|
C3 |
C4 |
C5 |
119.115 |
|
C4 |
C5 |
C6 |
120.584 |
|
C6 |
C1 |
O7 |
115.786 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
121.103 |
|
C1 |
C6 |
H13 |
118.349 |
|
C2 |
C3 |
H10 |
118.974 |
|
C3 |
C2 |
H9 |
119.337 |
|
C3 |
C4 |
H11 |
120.460 |
|
C4 |
C3 |
H10 |
120.050 |
|
C4 |
C5 |
H12 |
120.076 |
|
C5 |
C4 |
H11 |
120.425 |
|
C5 |
C6 |
H13 |
121.513 |
|
C6 |
C5 |
H12 |
119.340 |
|
O7 |
C8 |
H14 |
105.951 |
|
O7 |
C8 |
H15 |
111.631 |
|
O7 |
C8 |
H16 |
111.631 |
|
H14 |
C8 |
H15 |
109.134 |
|
H14 |
C8 |
H16 |
109.134 |
|
H15 |
C8 |
H16 |
109.265 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.