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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

B3PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5315 0.0000   0.4573 0.2709 0.0000
C2 0.9283 -0.5136 0.0000   -0.9151 0.5368 0.0000
C3 0.4751 -1.8346 0.0000   -1.8205 -0.5264 0.0000
C4 -0.8846 -2.1249 0.0000   -1.3772 -1.8443 0.0000
C5 -1.8050 -1.0736 0.0000   -0.0035 -2.1002 0.0000
C6 -1.3715 0.2447 0.0000   0.9096 -1.0552 0.0000
O7 0.3253 1.8531 0.0000   1.4284 1.2245 0.0000
C8 1.6944 2.1980 0.0000   1.0272 2.5781 0.0000
H9 1.9940 -0.3142 0.0000   -1.2868 1.5553 0.0000
H10 1.2038 -2.6409 0.0000   -2.8856 -0.3106 0.0000
H11 -1.2272 -3.1552 0.0000   -2.0889 -2.6641 0.0000
H12 -2.8712 -1.2832 0.0000   0.3596 -3.1243 0.0000
H13 -2.0728 1.0733 0.0000   1.9799 -1.2361 0.0000
H14 1.7324 3.2884 0.0000   1.9460 3.1667 0.0000
H15 2.2092 1.8213 0.8937   0.4407 2.8290 0.8937
H16 2.2092 1.8213 -0.8937   0.4407 2.8290 -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 2.4133 2.7998 2.4154 1.4012 1.3610 2.3765 2.1659 3.3931 3.8855 3.3967 2.1424 3.2560 2.7098 2.7098
C2 1.3979 1.3965 2.4255 2.7901 2.4216 2.4423 2.8177 1.0842 2.1450 3.4094 3.8767 3.3948 3.8861 2.8091 2.8091
C3 2.4133 1.3965 1.3904 2.4038 2.7809 3.6907 4.2128 2.1491 1.0868 2.1545 3.3915 3.8662 5.2750 4.1438 4.1438
C4 2.7998 2.4255 1.3904 1.3973 2.4191 4.1579 5.0337 3.4008 2.1512 1.0857 2.1575 3.4117 6.0127 5.0934 5.0934
C5 2.4154 2.7901 2.4038 1.3973 1.3877 3.6199 4.7905 3.8742 3.3925 2.1603 1.0866 2.1635 5.6161 5.0292 5.0292
C6 1.4012 2.4216 2.7809 2.4191 1.3877 2.3380 3.6352 3.4116 3.8676 3.4029 2.1410 1.0855 4.3473 4.0132 4.0132
O7 1.3610 2.4423 3.6907 4.1579 3.6199 2.3380 1.4118 2.7352 4.5790 5.2433 4.4782 2.5217 2.0100 2.0853 2.0853
C8 2.3765 2.8177 4.2128 5.0337 4.7905 3.6352 1.4118 2.5300 4.8636 6.0984 5.7414 3.9314 1.0911 1.0980 1.0980
H9 2.1659 1.0842 2.1491 3.4008 3.8742 3.4116 2.7352 2.5300 2.4572 4.2950 4.9608 4.2970 3.6121 2.3249 2.3249
H10 3.3931 2.1450 1.0868 2.1512 3.3925 3.8676 4.5790 4.8636 2.4572 2.4847 4.2952 4.9528 5.9528 4.6605 4.6605
H11 3.8855 3.4094 2.1545 1.0857 2.1603 3.4029 5.2433 6.0984 4.2950 2.4847 2.4914 4.3121 7.0907 6.1133 6.1133
H12 3.3967 3.8767 3.3915 2.1575 1.0866 2.1410 4.4782 5.7414 4.9608 4.2952 2.4914 2.4881 6.4880 6.0206 6.0206
H13 2.1424 3.3948 3.8662 3.4117 2.1635 1.0855 2.5217 3.9314 4.2970 4.9528 4.3121 2.4881 4.4030 4.4378 4.4378
H14 3.2560 3.8861 5.2750 6.0127 5.6161 4.3473 2.0100 1.0911 3.6121 5.9528 7.0907 6.4880 4.4030 1.7828 1.7828
H15 2.7098 2.8091 4.1438 5.0934 5.0292 4.0132 2.0853 1.0980 2.3249 4.6605 6.1133 6.0206 4.4378 1.7828 1.7874
H16 2.7098 2.8091 4.1438 5.0934 5.0292 4.0132 2.0853 1.0980 2.3249 4.6605 6.1133 6.0206 4.4378 1.7828 1.7874
Maximum atom distance is 7.0907Å 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 119.451 C1 C6 C5 120.014
C1 O7 C8 117.970 C2 C1 C6 119.802
C2 C1 O7 124.557 C2 C3 C4 120.990
C3 C4 C5 119.146 C4 C5 C6 120.597
C6 C1 O7 115.642
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 121.014 C1 C6 H13 118.430
C2 C3 H10 118.961 C3 C2 H9 119.535
C3 C4 H11 120.444 C4 C3 H10 120.049
C4 C5 H12 120.076 C5 C4 H11 120.410
C5 C6 H13 121.556 C6 C5 H12 119.327
O7 C8 H14 106.138 O7 C8 H15 111.771
O7 C8 H16 111.771 H14 C8 H15 109.056
H14 C8 H16 109.056 H15 C8 H16 108.958

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