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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/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.
picture of Anisole
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.