return to home page 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

MP2=FULL/6-31G**


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   0.4573 0.2687 0.0000
C2 0.9297 -0.5124 0.0000   -0.9128 0.5420 0.0000
C3 0.4742 -1.8336 0.0000   -1.8212 -0.5201 0.0000
C4 -0.8867 -2.1213 0.0000   -1.3798 -1.8391 0.0000
C5 -1.8079 -1.0707 0.0000   -0.0073 -2.1011 0.0000
C6 -1.3707 0.2474 0.0000   0.9077 -1.0565 0.0000
O7 0.3202 1.8628 0.0000   1.4439 1.2198 0.0000
C8 1.7036 2.1840 0.0000   1.0199 2.5752 0.0000
H9 1.9909 -0.3172 0.0000   -1.2821 1.5558 0.0000
H10 1.1979 -2.6378 0.0000   -2.8811 -0.3035 0.0000
H11 -1.2275 -3.1471 0.0000   -2.0915 -2.6526 0.0000
H12 -2.8694 -1.2784 0.0000   0.3514 -3.1216 0.0000
H13 -2.0651 1.0757 0.0000   1.9736 -1.2356 0.0000
H14 1.7525 3.2673 0.0000   1.9292 3.1661 0.0000
H15 2.2027 1.7967 0.8892   0.4332 2.8093 0.8892
H16 2.2027 1.7967 -0.8892   0.4332 2.8093 -0.8892
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3971 2.4111 2.7960 2.4149 1.3996 1.3704 2.3741 2.1639 3.3871 3.8769 3.3919 2.1359 3.2499 2.6918 2.6918
C2 1.3971 1.3975 2.4264 2.7939 2.4226 2.4522 2.8053 1.0790 2.1422 3.4051 3.8756 3.3899 3.8682 2.7827 2.7827
C3 2.4111 1.3975 1.3909 2.4062 2.7810 3.6997 4.2015 2.1448 1.0819 2.1496 3.3894 3.8616 5.2586 4.1180 4.1180
C4 2.7960 2.4264 1.3909 1.3973 2.4176 4.1629 5.0244 3.3964 2.1476 1.0809 2.1545 3.4073 6.0001 5.0681 5.0681
C5 2.4149 2.7939 2.4062 1.3973 1.3886 3.6241 4.7878 3.8728 3.3898 2.1560 1.0817 2.1617 5.6119 5.0097 5.0097
C6 1.3996 2.4226 2.7810 2.4176 1.3886 2.3386 3.6334 3.4087 3.8629 3.3974 2.1388 1.0809 4.3444 3.9950 3.9950
O7 1.3704 2.4522 3.6997 4.1629 3.6241 2.3386 1.4201 2.7466 4.5854 5.2435 4.4768 2.5119 2.0059 2.0829 2.0829
C8 2.3741 2.8053 4.2015 5.0244 4.7878 3.6334 1.4201 2.5176 4.8482 6.0837 5.7359 3.9283 1.0844 1.0907 1.0907
H9 2.1639 1.0790 2.1448 3.3964 3.8728 3.4087 2.7466 2.5176 2.4524 4.2856 4.9545 4.2886 3.5924 2.3031 2.3031
H10 3.3871 2.1422 1.0819 2.1476 3.3898 3.8629 4.5854 4.8482 2.4524 2.4783 4.2885 4.9434 5.9311 4.6331 4.6331
H11 3.8769 3.4051 2.1496 1.0809 2.1560 3.3974 5.2435 6.0837 4.2856 2.4783 2.4875 4.3050 7.0727 6.0826 6.0826
H12 3.3919 3.8756 3.3894 2.1545 1.0817 2.1388 4.4768 5.7359 4.9545 4.2885 2.4875 2.4877 6.4827 5.9978 5.9978
H13 2.1359 3.3899 3.8616 3.4073 2.1617 1.0809 2.5119 3.9283 4.2886 4.9434 4.3050 2.4877 4.4019 4.4187 4.4187
H14 3.2499 3.8682 5.2586 6.0001 5.6119 4.3444 2.0059 1.0844 3.5924 5.9311 7.0727 6.4827 4.4019 1.7765 1.7765
H15 2.6918 2.7827 4.1180 5.0681 5.0097 3.9950 2.0829 1.0907 2.3031 4.6331 6.0826 5.9978 4.4187 1.7765 1.7783
H16 2.6918 2.7827 4.1180 5.0681 5.0097 3.9950 2.0829 1.0907 2.3031 4.6331 6.0826 5.9978 4.4187 1.7765 1.7783
Maximum atom distance is 7.0727Å 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 119.259 C1 C6 C5 120.016
C1 O7 C8 116.583 C2 C1 C6 120.053
C2 C1 O7 124.768 C2 C3 C4 120.958
C3 C4 C5 119.309 C4 C5 C6 120.405
C6 C1 O7 115.180
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 121.296 C1 C6 H13 118.311
C2 C3 H10 118.994 C3 C2 H9 119.445
C3 C4 H11 120.317 C4 C3 H10 120.048
C4 C5 H12 120.171 C5 C4 H11 120.374
C5 C6 H13 121.674 C6 C5 H12 119.424
O7 C8 H14 105.654 O7 C8 H15 111.436
O7 C8 H16 111.436 H14 C8 H15 109.515
H14 C8 H16 109.515 H15 C8 H16 109.213

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.