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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5261 0.0000   0.4565 0.2615 0.0000
C2 0.9215 -0.5192 0.0000   -0.9086 0.5414 0.0000
C3 0.4643 -1.8353 0.0000   -1.8232 -0.5095 0.0000
C4 -0.8923 -2.1191 0.0000   -1.3951 -1.8277 0.0000
C5 -1.8062 -1.0672 0.0000   -0.0281 -2.0978 0.0000
C6 -1.3687 0.2455 0.0000   0.8934 -1.0655 0.0000
O7 0.3340 1.8490 0.0000   1.4383 1.2090 0.0000
C8 1.7074 2.2001 0.0000   1.0602 2.5752 0.0000
H9 1.9829 -0.3254 0.0000   -1.2681 1.5587 0.0000
H10 1.1860 -2.6411 0.0000   -2.8813 -0.2839 0.0000
H11 -1.2372 -3.1434 0.0000   -2.1124 -2.6361 0.0000
H12 -2.8683 -1.2725 0.0000   0.3217 -3.1213 0.0000
H13 -2.0658 1.0716 0.0000   1.9567 -1.2597 0.0000
H14 1.7407 3.2863 0.0000   1.9861 3.1440 0.0000
H15 2.2167 1.8237 0.8912   0.4804 2.8300 0.8912
H16 2.2167 1.8237 -0.8912   0.4804 2.8300 -0.8912
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3935 2.4065 2.7916 2.4085 1.3971 1.3645 2.3911 2.1580 3.3820 3.8724 3.3855 2.1366 3.2632 2.7188 2.7188
C2 1.3935 1.3932 2.4186 2.7822 2.4144 2.4400 2.8306 1.0789 2.1383 3.3979 3.8639 3.3844 3.8927 2.8215 2.8215
C3 2.4065 1.3932 1.3860 2.3969 2.7730 3.6866 4.2225 2.1414 1.0818 2.1462 3.3798 3.8537 5.2782 4.1536 4.1536
C4 2.7916 2.4186 1.3860 1.3934 2.4121 4.1533 5.0412 3.3888 2.1429 1.0808 2.1497 3.3996 6.0125 5.0996 5.0996
C5 2.4085 2.7822 2.3969 1.3934 1.3837 3.6174 4.7980 3.8610 3.3809 2.1527 1.0817 2.1545 5.6155 5.0334 5.0334
C6 1.3971 2.4144 2.7730 2.4121 1.3837 2.3389 3.6445 3.3998 3.8547 3.3914 2.1338 1.0809 4.3491 4.0174 4.0174
O7 1.3645 2.4400 3.6866 4.1533 3.6174 2.3389 1.4175 2.7289 4.5703 5.2338 4.4720 2.5226 2.0110 2.0831 2.0831
C8 2.3911 2.8306 4.2225 5.0412 4.7980 3.6445 1.4175 2.5405 4.8692 6.1011 5.7442 3.9383 1.0867 1.0933 1.0933
H9 2.1580 1.0789 2.1414 3.3888 3.8610 3.3998 2.7289 2.5405 2.4490 4.2790 4.9427 4.2829 3.6198 2.3382 2.3382
H10 3.3820 2.1383 1.0818 2.1429 3.3809 3.8547 4.5703 4.8692 2.4490 2.4747 4.2791 4.9354 5.9533 4.6681 4.6681
H11 3.8724 3.3979 2.1462 1.0808 2.1527 3.3914 5.2338 6.1011 4.2790 2.4747 2.4821 4.2956 7.0858 6.1151 6.1151
H12 3.3855 3.8639 3.3798 2.1497 1.0817 2.1338 4.4720 5.7442 4.9427 4.2791 2.4821 2.4776 6.4827 6.0197 6.0197
H13 2.1366 3.3844 3.8537 3.3996 2.1545 1.0809 2.5226 3.9383 4.2829 4.9354 4.2956 2.4776 4.4039 4.4384 4.4384
H14 3.2632 3.8927 5.2782 6.0125 5.6155 4.3491 2.0110 1.0867 3.6198 5.9533 7.0858 6.4827 4.4039 1.7777 1.7777
H15 2.7188 2.8215 4.1536 5.0996 5.0334 4.0174 2.0831 1.0933 2.3382 4.6681 6.1151 6.0197 4.4384 1.7777 1.7824
H16 2.7188 2.8215 4.1536 5.0996 5.0334 4.0174 2.0831 1.0933 2.3382 4.6681 6.1151 6.0197 4.4384 1.7777 1.7824
Maximum atom distance is 7.0858Å 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 119.446 C1 C6 C5 120.020
C1 O7 C8 118.512 C2 C1 C6 119.813
C2 C1 O7 124.430 C2 C3 C4 120.973
C3 C4 C5 119.168 C4 C5 C6 120.580
C6 C1 O7 115.757
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 121.050 C1 C6 H13 118.575
C2 C3 H10 118.998 C3 C2 H9 119.504
C3 C4 H11 120.424 C4 C3 H10 120.028
C4 C5 H12 120.046 C5 C4 H11 120.407
C5 C6 H13 121.405 C6 C5 H12 119.374
O7 C8 H14 106.097 O7 C8 H15 111.472
O7 C8 H16 111.472 H14 C8 H15 109.261
H14 C8 H16 109.261 H15 C8 H16 109.200

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