|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5247 |
0.0000 |
|
0.4567 |
0.2583 |
0.0000 |
| C2 |
0.9116 |
-0.5351 |
0.0000 |
|
-0.9146 |
0.5301 |
0.0000 |
| C3 |
0.4463 |
-1.8535 |
0.0000 |
|
-1.8331 |
-0.5241 |
0.0000 |
| C4 |
-0.9203 |
-2.1262 |
0.0000 |
|
-1.3976 |
-1.8478 |
0.0000 |
| C5 |
-1.8303 |
-1.0615 |
0.0000 |
|
-0.0229 |
-2.1157 |
0.0000 |
| C6 |
-1.3763 |
0.2516 |
0.0000 |
|
0.8965 |
-1.0741 |
0.0000 |
| O7 |
0.3466 |
1.8681 |
0.0000 |
|
1.4553 |
1.2214 |
0.0000 |
| C8 |
1.7651 |
2.2071 |
0.0000 |
|
1.0521 |
2.6230 |
0.0000 |
| H9 |
1.9770 |
-0.3482 |
0.0000 |
|
-1.2763 |
1.5494 |
0.0000 |
| H10 |
1.1624 |
-2.6676 |
0.0000 |
|
-2.8942 |
-0.3016 |
0.0000 |
| H11 |
-1.2755 |
-3.1495 |
0.0000 |
|
-2.1134 |
-2.6607 |
0.0000 |
| H12 |
-2.8962 |
-1.2582 |
0.0000 |
|
0.3307 |
-3.1403 |
0.0000 |
| H13 |
-2.0597 |
1.0904 |
0.0000 |
|
1.9632 |
-1.2560 |
0.0000 |
| H14 |
1.7948 |
3.2970 |
0.0000 |
|
1.9861 |
3.1854 |
0.0000 |
| H15 |
2.2736 |
1.8245 |
0.8937 |
|
0.4687 |
2.8772 |
0.8937 |
| H16 |
2.2736 |
1.8245 |
-0.8937 |
|
0.4687 |
2.8772 |
-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 |
2.4197 |
2.8061 |
2.4220 |
1.4031 |
1.3874 |
2.4385 |
2.1611 |
3.3973 |
3.8893 |
3.4010 |
2.1360 |
3.3026 |
2.7671 |
2.7671 |
| C2 |
1.3979 |
|
1.3982 |
2.4265 |
2.7920 |
2.4194 |
2.4687 |
2.8720 |
1.0816 |
2.1472 |
3.4086 |
3.8759 |
3.3869 |
3.9325 |
2.8672 |
2.8672 |
| C3 |
2.4197 |
1.3982 |
|
1.3935 |
2.4104 |
2.7844 |
3.7229 |
4.2695 |
2.1469 |
1.0842 |
2.1550 |
3.3951 |
3.8661 |
5.3241 |
4.2030 |
4.2030 |
| C4 |
2.8061 |
2.4265 |
1.3935 |
|
1.4006 |
2.4211 |
4.1904 |
5.0980 |
3.3994 |
2.1519 |
1.0831 |
2.1581 |
3.4125 |
6.0649 |
5.1582 |
5.1582 |
| C5 |
2.4220 |
2.7920 |
2.4104 |
1.4006 |
|
1.3893 |
3.6498 |
4.8591 |
3.8735 |
3.3964 |
2.1604 |
1.0840 |
2.1641 |
5.6690 |
5.0959 |
5.0959 |
| C6 |
1.4031 |
2.4194 |
2.7844 |
2.4211 |
1.3893 |
| 2.3625 |
3.7003 |
3.4064 |
3.8686 |
3.4025 |
2.1423 |
1.0821 |
4.3966 |
4.0735 |
4.0735 |
| O7 |
1.3874 |
2.4687 |
3.7229 |
4.1904 |
3.6498 |
2.3625 |
|
1.4585 |
2.7513 |
4.6084 |
5.2732 |
4.5044 |
2.5289 |
2.0345 |
2.1245 |
2.1245 |
| C8 |
2.4385 |
2.8720 |
4.2695 |
5.0980 |
4.8591 |
3.7003 |
1.4585 |
| 2.5641 |
4.9118 |
6.1594 |
5.8083 |
3.9845 |
1.0902 |
1.0971 |
1.0971 |
| H9 |
2.1611 |
1.0816 |
2.1469 |
3.3994 |
3.8735 |
3.4064 |
2.7513 |
2.5641 |
| 2.4583 |
4.2925 |
4.9574 |
4.2854 |
3.6497 |
2.3679 |
2.3679 |
| H10 |
3.3973 |
2.1472 |
1.0842 |
2.1519 |
3.3964 |
3.8686 |
4.6084 |
4.9118 |
2.4583 |
| 2.4850 |
4.2963 |
4.9502 |
5.9980 |
4.7129 |
4.7129 |
| H11 |
3.8893 |
3.4086 |
2.1550 |
1.0831 |
2.1604 |
3.4025 |
5.2732 |
6.1594 |
4.2925 |
2.4850 |
| 2.4907 |
4.3118 |
7.1403 |
6.1753 |
6.1753 |
| H12 |
3.4010 |
3.8759 |
3.3951 |
2.1581 |
1.0840 |
2.1423 |
4.5044 |
5.8083 |
4.9574 |
4.2963 |
2.4907 |
| 2.4932 |
6.5388 |
6.0851 |
6.0851 |
| H13 |
2.1360 |
3.3869 |
3.8661 |
3.4125 |
2.1641 |
1.0821 |
2.5289 |
3.9845 |
4.2854 |
4.9502 |
4.3118 |
2.4932 |
| 4.4414 |
4.4849 |
4.4849 |
| H14 |
3.3026 |
3.9325 |
5.3241 |
6.0649 |
5.6690 |
4.3966 |
2.0345 |
1.0902 |
3.6497 |
5.9980 |
7.1403 |
6.5388 |
4.4414 |
| 1.7878 |
1.7878 |
| H15 |
2.7671 |
2.8672 |
4.2030 |
5.1582 |
5.0959 |
4.0735 |
2.1245 |
1.0971 |
2.3679 |
4.7129 |
6.1753 |
6.0851 |
4.4849 |
1.7878 |
| 1.7873 |
| H16 |
2.7671 |
2.8672 |
4.2030 |
5.1582 |
5.0959 |
4.0735 |
2.1245 |
1.0971 |
2.3679 |
4.7129 |
6.1753 |
6.0851 |
4.4849 |
1.7878 |
1.7873 |
|
Maximum atom distance is 7.1403Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.856 |
|
C1 |
C6 |
C5 |
120.299 |
|
C1 |
O7 |
C8 |
117.912 |
|
C2 |
C1 |
C6 |
119.478 |
|
C2 |
C1 |
O7 |
124.829 |
|
C2 |
C3 |
C4 |
120.724 |
|
C3 |
C4 |
C5 |
119.235 |
|
C4 |
C5 |
C6 |
120.408 |
|
C6 |
C1 |
O7 |
115.693 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
120.751 |
|
C1 |
C6 |
H13 |
117.946 |
|
C2 |
C3 |
H10 |
119.221 |
|
C3 |
C2 |
H9 |
119.393 |
|
C3 |
C4 |
H11 |
120.425 |
|
C4 |
C3 |
H10 |
120.054 |
|
C4 |
C5 |
H12 |
120.063 |
|
C5 |
C4 |
H11 |
120.340 |
|
C5 |
C6 |
H13 |
121.756 |
|
C6 |
C5 |
H12 |
119.529 |
|
O7 |
C8 |
H14 |
105.005 |
|
O7 |
C8 |
H15 |
111.695 |
|
O7 |
C8 |
H16 |
111.695 |
|
H14 |
C8 |
H15 |
109.636 |
|
H14 |
C8 |
H16 |
109.636 |
|
H15 |
C8 |
H16 |
109.092 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.