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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5219 0.0000   0.4543 0.2569 0.0000
C2 0.9322 -0.5438 0.0000   -0.9322 0.5437 0.0000
C3 0.4543 -1.8778 0.0000   -1.8582 -0.5290 0.0000
C4 -0.9307 -2.1497 0.0000   -1.4130 -1.8684 0.0000
C5 -1.8515 -1.0713 0.0000   -0.0210 -2.1390 0.0000
C6 -1.3927 0.2605 0.0000   0.9124 -1.0840 0.0000
O7 0.3558 1.8866 0.0000   1.4670 1.2384 0.0000
C8 1.7740 2.2375 0.0000   1.0742 2.6457 0.0000
H9 2.0016 -0.3569 0.0000   -1.2961 1.5666 0.0000
H10 1.1709 -2.6970 0.0000   -2.9240 -0.3085 0.0000
H11 -1.2884 -3.1766 0.0000   -2.1307 -2.6853 0.0000
H12 -2.9219 -1.2677 0.0000   0.3350 -3.1674 0.0000
H13 -2.0799 1.1019 0.0000   1.9830 -1.2680 0.0000
H14 1.7997 3.3291 0.0000   2.0118 3.2054 0.0000
H15 2.2793 1.8557 0.8991   0.4932 2.8975 0.8991
H16 2.2793 1.8557 -0.8991   0.4932 2.8975 -0.8991
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.4158 2.4423 2.8291 2.4426 1.4170 1.4103 2.4679 2.1861 3.4253 3.9165 3.4264 2.1592 3.3345 2.7897 2.7897
C2 1.4158 1.4171 2.4596 2.8333 2.4601 2.4978 2.9058 1.0856 2.1665 3.4443 3.9215 3.4323 3.9688 2.8949 2.8949
C3 2.4423 1.4171 1.4114 2.4428 2.8256 3.7657 4.3218 2.1697 1.0884 2.1734 3.4309 3.9116 5.3779 4.2518 4.2518
C4 2.8291 2.4596 1.4114 1.4181 2.4542 4.2364 5.1540 3.4370 2.1717 1.0874 2.1778 3.4487 6.1214 5.2111 5.2111
C5 2.4426 2.8333 2.4428 1.4181 1.4087 3.6907 4.9085 3.9188 3.4319 2.1793 1.0882 2.1852 5.7179 5.1419 5.1419
C6 1.4170 2.4601 2.8256 2.4542 1.4087 2.3877 3.7332 3.4501 3.9140 3.4387 2.1619 1.0863 4.4280 4.1032 4.1032
O7 1.4103 2.4978 3.7657 4.2364 3.6907 2.3877 1.4610 2.7825 4.6555 5.3235 4.5489 2.5589 2.0410 2.1235 2.1235
C8 2.4679 2.9058 4.3218 5.1540 4.9085 3.7332 1.4610 2.6044 4.9712 6.2202 5.8599 4.0177 1.0919 1.0998 1.0998
H9 2.1861 1.0856 2.1697 3.4370 3.9188 3.4501 2.7825 2.6044 2.4832 4.3330 5.0071 4.3344 3.6915 2.4044 2.4044
H10 3.4253 2.1665 1.0884 2.1717 3.4319 3.9140 4.6555 4.9712 2.4832 2.5057 4.3352 4.9999 6.0588 4.7711 4.7711
H11 3.9165 3.4443 2.1734 1.0874 2.1793 3.4387 5.3235 6.2202 4.3330 2.5057 2.5124 4.3511 7.2014 6.2338 6.2338
H12 3.4264 3.9215 3.4309 2.1778 1.0882 2.1619 4.5489 5.8599 5.0071 4.3352 2.5124 2.5147 6.5896 6.1332 6.1332
H13 2.1592 3.4323 3.9116 3.4487 2.1852 1.0863 2.5589 4.0177 4.3344 4.9999 4.3511 2.5147 4.4734 4.5143 4.5143
H14 3.3345 3.9688 5.3779 6.1214 5.7179 4.4280 2.0410 1.0919 3.6915 6.0588 7.2014 6.5896 4.4734 1.7915 1.7915
H15 2.7897 2.8949 4.2518 5.2111 5.1419 4.1032 2.1235 1.0998 2.4044 4.7711 6.2338 6.1332 4.5143 1.7915 1.7983
H16 2.7897 2.8949 4.2518 5.2111 5.1419 4.1032 2.1235 1.0998 2.4044 4.7711 6.2338 6.1332 4.5143 1.7915 1.7983
Maximum atom distance is 7.2014Å 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 119.111 C1 C6 C5 119.636
C1 O7 C8 118.508 C2 C1 C6 120.551
C2 C1 O7 124.210 C2 C3 C4 120.818
C3 C4 C5 119.386 C4 C5 C6 120.498
C6 C1 O7 115.240
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 121.270 C1 C6 H13 118.611
C2 C3 H10 119.109 C3 C2 H9 119.619
C3 C4 H11 120.317 C4 C3 H10 120.073
C4 C5 H12 120.100 C5 C4 H11 120.297
C5 C6 H13 121.753 C6 C5 H12 119.402
O7 C8 H14 105.242 O7 C8 H15 111.258
O7 C8 H16 111.258 H14 C8 H15 109.652
H14 C8 H16 109.652 H15 C8 H16 109.686

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