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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

MP2/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5253 0.0000   -0.0118 -0.5252 0.0000
C2 0.9419 -0.5443 0.0000   0.9539 0.5230 -0.0001
C3 0.4635 -1.8907 0.0000   0.5060 1.8798 -0.0001
C4 -0.9311 -2.1669 0.0000   -0.8821 2.1873 -0.0001
C5 -1.8626 -1.0820 0.0000   -1.8378 1.1237 0.0000
C6 -1.4021 0.2602 0.0000   -1.4076 -0.2286 0.0001
O7 0.3457 1.9065 0.0000   0.3026 -1.9138 0.0001
C8 1.7876 2.2519 0.0000   1.7364 -2.2916 0.0000
H9 2.0186 -0.3566 0.0000   2.0261 0.3111 -0.0001
H10 1.1865 -2.7126 0.0000   1.2473 2.6852 -0.0002
H11 -1.2886 -3.2009 0.0000   -1.2161 3.2291 -0.0001
H12 -2.9385 -1.2832 0.0000   -2.9088 1.3491 0.0000
H13 -2.0940 1.1066 0.0000   -2.1184 -1.0591 0.0001
H14 1.7991 3.3495 0.0000   1.7232 -3.3892 0.0001
H15 2.2844 1.8621 0.9061   2.2419 -1.9131 0.9061
H16 2.2844 1.8621 -0.9061   2.2418 -1.9132 -0.9061
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.4252 2.4601 2.8486 2.4603 1.4269 1.4238 2.4853 2.2028 3.4484 3.9427 3.4504 2.1732 3.3486 2.7976 2.7976
C2 1.4252 1.4288 2.4781 2.8556 2.4782 2.5223 2.9213 1.0929 2.1821 3.4687 3.9501 3.4557 3.9870 2.9007 2.9007
C3 2.4601 1.4288 1.4218 2.4627 2.8473 3.7991 4.3491 2.1844 1.0946 2.1878 3.4558 3.9402 5.4077 4.2685 4.2685
C4 2.8486 2.4781 1.4218 1.4299 2.4724 4.2688 5.1882 3.4609 2.1868 1.0940 2.1932 3.4739 6.1550 5.2339 5.2339
C5 2.4603 2.8556 2.4627 1.4299 1.4191 3.7159 4.9436 3.9484 3.4577 2.1952 1.0945 2.2008 5.7486 5.1659 5.1659
C6 1.4269 2.4782 2.8473 2.4724 1.4191 2.4010 3.7605 3.4758 3.9419 3.4629 2.1778 1.0932 4.4488 4.1204 4.1204
O7 1.4238 2.5223 3.7991 4.2688 3.7159 2.4010 1.4827 2.8143 4.6951 5.3625 4.5782 2.5674 2.0481 2.1405 2.1405
C8 2.4853 2.9213 4.3491 5.1882 4.9436 3.7605 1.4827 2.6188 5.0008 6.2606 5.9020 4.0470 1.0976 1.1044 1.1044
H9 2.2028 1.0929 2.1844 3.4609 3.9484 3.4758 2.8143 2.6188 2.4986 4.3619 5.0429 4.3651 3.7126 2.4114 2.4114
H10 3.4484 2.1821 1.0946 2.1868 3.4577 3.9419 4.6951 5.0008 2.4986 2.5227 4.3656 5.0347 6.0930 4.7911 4.7911
H11 3.9427 3.4687 2.1878 1.0940 2.1952 3.4629 5.3625 6.2606 4.3619 2.5227 2.5297 4.3821 7.2416 6.2627 6.2627
H12 3.4504 3.9501 3.4558 2.1932 1.0945 2.1778 4.5782 5.9020 5.0429 4.3656 2.5297 2.5347 6.6263 6.1638 6.1638
H13 2.1732 3.4557 3.9402 3.4739 2.2008 1.0932 2.5674 4.0470 4.3651 5.0347 4.3821 2.5347 4.4930 4.5345 4.5345
H14 3.3486 3.9870 5.4077 6.1550 5.7486 4.4488 2.0481 1.0976 3.7126 6.0930 7.2416 6.6263 4.4930 1.8080 1.8080
H15 2.7976 2.9007 4.2685 5.2339 5.1659 4.1204 2.1405 1.1044 2.4114 4.7911 6.2627 6.1638 4.5345 1.8080 1.8123
H16 2.7976 2.9007 4.2685 5.2339 5.1659 4.1204 2.1405 1.1044 2.4114 4.7911 6.2627 6.1638 4.5345 1.8080 1.8123
Maximum atom distance is 7.2416Å 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 119.074 C1 C6 C5 119.643
C1 O7 C8 117.520 C2 C1 C6 120.661
C2 C1 O7 124.583 C2 C3 C4 120.759
C3 C4 C5 119.451 C4 C5 C6 120.412
C6 C1 O7 114.756
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 121.480 C1 C6 H13 118.559
C2 C3 H10 119.108 C3 C2 H9 119.446
C3 C4 H11 120.270 C4 C3 H10 120.133
C4 C5 H12 120.058 C5 C4 H11 120.280
C5 C6 H13 121.798 C6 C5 H12 119.530
O7 C8 H14 104.072 O7 C8 H15 110.806
O7 C8 H16 110.806 H14 C8 H15 110.376
H14 C8 H16 110.376 H15 C8 H16 110.260

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