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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/6-31+G**
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 |
|
0.4606 |
0.2631 |
0.0000 |
| C2 |
0.9284 |
-0.5159 |
0.0000 |
|
-0.9085 |
0.5503 |
0.0000 |
| C3 |
0.4685 |
-1.8385 |
0.0000 |
|
-1.8287 |
-0.5051 |
0.0000 |
| C4 |
-0.8954 |
-2.1226 |
0.0000 |
|
-1.3990 |
-1.8303 |
0.0000 |
| C5 |
-1.8145 |
-1.0668 |
0.0000 |
|
-0.0263 |
-2.1047 |
0.0000 |
| C6 |
-1.3732 |
0.2526 |
0.0000 |
|
0.9004 |
-1.0671 |
0.0000 |
| O7 |
0.3294 |
1.8630 |
0.0000 |
|
1.4543 |
1.2100 |
0.0000 |
| C8 |
1.7171 |
2.1847 |
0.0000 |
|
1.0454 |
2.5745 |
0.0000 |
| H9 |
1.9910 |
-0.3249 |
0.0000 |
|
-1.2696 |
1.5677 |
0.0000 |
| H10 |
1.1906 |
-2.6447 |
0.0000 |
|
-2.8870 |
-0.2779 |
0.0000 |
| H11 |
-1.2397 |
-3.1478 |
0.0000 |
|
-2.1184 |
-2.6377 |
0.0000 |
| H12 |
-2.8773 |
-1.2713 |
0.0000 |
|
0.3231 |
-3.1290 |
0.0000 |
| H13 |
-2.0679 |
1.0817 |
0.0000 |
|
1.9649 |
-1.2591 |
0.0000 |
| H14 |
1.7628 |
3.2681 |
0.0000 |
|
1.9635 |
3.1516 |
0.0000 |
| H15 |
2.2103 |
1.7956 |
0.8918 |
|
0.4629 |
2.8098 |
0.8918 |
| H16 |
2.2103 |
1.7956 |
-0.8918 |
|
0.4629 |
2.8098 |
-0.8918 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3988 |
2.4147 |
2.8000 |
2.4173 |
1.4010 |
1.3727 |
2.3843 |
2.1669 |
3.3910 |
3.8815 |
3.3948 |
2.1401 |
3.2561 |
2.6984 |
2.6984 |
| C2 |
1.3988 |
|
1.4002 |
2.4305 |
2.7977 |
2.4265 |
2.4532 |
2.8134 |
1.0796 |
2.1449 |
3.4099 |
3.8799 |
3.3956 |
3.8749 |
2.7896 |
2.7896 |
| C3 |
2.4147 |
1.4002 |
|
1.3931 |
2.4099 |
2.7864 |
3.7041 |
4.2124 |
2.1469 |
1.0824 |
2.1523 |
3.3934 |
3.8679 |
5.2680 |
4.1274 |
4.1274 |
| C4 |
2.8000 |
2.4305 |
1.3931 |
|
1.3998 |
2.4227 |
4.1695 |
5.0376 |
3.4004 |
2.1504 |
1.0815 |
2.1569 |
3.4120 |
6.0104 |
5.0786 |
5.0786 |
| C5 |
2.4173 |
2.7977 |
2.4099 |
1.3998 |
|
1.3912 |
3.6304 |
4.8004 |
3.8772 |
3.3942 |
2.1589 |
1.0823 |
2.1634 |
5.6203 |
5.0187 |
5.0187 |
| C6 |
1.4010 |
2.4265 |
2.7864 |
2.4227 |
1.3912 |
| 2.3436 |
3.6445 |
3.4134 |
3.8688 |
3.4029 |
2.1411 |
1.0817 |
4.3506 |
4.0022 |
4.0022 |
| O7 |
1.3727 |
2.4532 |
3.7041 |
4.1695 |
3.6304 |
2.3436 |
|
1.4244 |
2.7473 |
4.5893 |
5.2507 |
4.4841 |
2.5214 |
2.0072 |
2.0827 |
2.0827 |
| C8 |
2.3843 |
2.8134 |
4.2124 |
5.0376 |
4.8004 |
3.6445 |
1.4244 |
| 2.5244 |
4.8580 |
6.0973 |
5.7491 |
3.9423 |
1.0844 |
1.0908 |
1.0908 |
| H9 |
2.1669 |
1.0796 |
2.1469 |
3.4004 |
3.8772 |
3.4134 |
2.7473 |
2.5244 |
| 2.4541 |
4.2903 |
4.9594 |
4.2957 |
3.6002 |
2.3108 |
2.3108 |
| H10 |
3.3910 |
2.1449 |
1.0824 |
2.1504 |
3.3942 |
3.8688 |
4.5893 |
4.8580 |
2.4541 |
| 2.4819 |
4.2935 |
4.9502 |
5.9405 |
4.6424 |
4.6424 |
| H11 |
3.8815 |
3.4099 |
2.1523 |
1.0815 |
2.1589 |
3.4029 |
5.2507 |
6.0973 |
4.2903 |
2.4819 |
| 2.4905 |
4.3098 |
7.0837 |
6.0938 |
6.0938 |
| H12 |
3.3948 |
3.8799 |
3.3934 |
2.1569 |
1.0823 |
2.1411 |
4.4841 |
5.7491 |
4.9594 |
4.2935 |
2.4905 |
| 2.4884 |
6.4913 |
6.0070 |
6.0070 |
| H13 |
2.1401 |
3.3956 |
3.8679 |
3.4120 |
2.1634 |
1.0817 |
2.5214 |
3.9423 |
4.2957 |
4.9502 |
4.3098 |
2.4884 |
| 4.4107 |
4.4280 |
4.4280 |
| H14 |
3.2561 |
3.8749 |
5.2680 |
6.0104 |
5.6203 |
4.3506 |
2.0072 |
1.0844 |
3.6002 |
5.9405 |
7.0837 |
6.4913 |
4.4107 |
| 1.7787 |
1.7787 |
| H15 |
2.6984 |
2.7896 |
4.1274 |
5.0786 |
5.0187 |
4.0022 |
2.0827 |
1.0908 |
2.3108 |
4.6424 |
6.0938 |
6.0070 |
4.4280 |
1.7787 |
| 1.7835 |
| H16 |
2.6984 |
2.7896 |
4.1274 |
5.0786 |
5.0187 |
4.0022 |
2.0827 |
1.0908 |
2.3108 |
4.6424 |
6.0938 |
6.0070 |
4.4280 |
1.7787 |
1.7835 |
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Maximum atom distance is 7.0837Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.240 |
|
C1 |
C6 |
C5 |
119.932 |
|
C1 |
O7 |
C8 |
116.934 |
|
C2 |
C1 |
C6 |
120.145 |
|
C2 |
C1 |
O7 |
124.533 |
|
C2 |
C3 |
C4 |
120.944 |
|
C3 |
C4 |
C5 |
119.275 |
|
C4 |
C5 |
C6 |
120.464 |
|
C6 |
C1 |
O7 |
115.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
121.390 |
|
C1 |
C6 |
H13 |
118.518 |
|
C2 |
C3 |
H10 |
118.974 |
|
C3 |
C2 |
H9 |
119.370 |
|
C3 |
C4 |
H11 |
120.333 |
|
C4 |
C3 |
H10 |
120.082 |
|
C4 |
C5 |
H12 |
120.146 |
|
C5 |
C4 |
H11 |
120.393 |
|
C5 |
C6 |
H13 |
121.550 |
|
C6 |
C5 |
H12 |
119.390 |
|
O7 |
C8 |
H14 |
105.466 |
|
O7 |
C8 |
H15 |
111.097 |
|
O7 |
C8 |
H16 |
111.097 |
|
H14 |
C8 |
H15 |
109.711 |
|
H14 |
C8 |
H16 |
109.711 |
|
H15 |
C8 |
H16 |
109.676 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.