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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

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5314 0.0000   0.4606 0.2650 0.0000
C2 0.9254 -0.5133 0.0000   -0.9064 0.5461 0.0000
C3 0.4736 -1.8325 0.0000   -1.8245 -0.5034 0.0000
C4 -0.8834 -2.1228 0.0000   -1.3994 -1.8244 0.0000
C5 -1.8020 -1.0729 0.0000   -0.0312 -2.0970 0.0000
C6 -1.3688 0.2426 0.0000   0.8930 -1.0654 0.0000
O7 0.3258 1.8504 0.0000   1.4413 1.2053 0.0000
C8 1.6932 2.1979 0.0000   1.0607 2.5637 0.0000
H9 1.9912 -0.3170 0.0000   -1.2679 1.5678 0.0000
H10 1.2022 -2.6382 0.0000   -2.8863 -0.2738 0.0000
H11 -1.2257 -3.1527 0.0000   -2.1213 -2.6347 0.0000
H12 -2.8679 -1.2823 0.0000   0.3189 -3.1253 0.0000
H13 -2.0701 1.0707 0.0000   1.9605 -1.2602 0.0000
H14 1.7253 3.2866 0.0000   1.9883 3.1345 0.0000
H15 2.2054 1.8233 0.8940   0.4805 2.8209 0.8940
H16 2.2054 1.8233 -0.8940   0.4805 2.8209 -0.8940
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3955 2.4109 2.7973 2.4127 1.3989 1.3587 2.3758 2.1644 3.3899 3.8826 3.3932 2.1392 3.2509 2.7078 2.7078
C2 1.3955 1.3945 2.4212 2.7842 2.4155 2.4385 2.8178 1.0838 2.1429 3.4049 3.8704 3.3885 3.8832 2.8102 2.8102
C3 2.4109 1.3945 1.3877 2.3991 2.7750 3.6859 4.2109 2.1448 1.0863 2.1518 3.3865 3.8599 5.2699 4.1429 4.1429
C4 2.7973 2.4212 1.3877 1.3950 2.4147 4.1531 5.0306 3.3947 2.1483 1.0853 2.1551 3.4069 6.0055 5.0903 5.0903
C5 2.4127 2.7842 2.3991 1.3950 1.3851 3.6158 4.7870 3.8679 3.3876 2.1581 1.0862 2.1604 5.6078 5.0246 5.0246
C6 1.3989 2.4155 2.7750 2.4147 1.3851 2.3360 3.6330 3.4063 3.8613 3.3983 2.1384 1.0851 4.3404 4.0091 4.0091
O7 1.3587 2.4385 3.6859 4.1531 3.6158 2.3360 1.4108 2.7333 4.5734 5.2381 4.4736 2.5196 2.0053 2.0815 2.0815
C8 2.3758 2.8178 4.2109 5.0306 4.7870 3.6330 1.4108 2.5325 4.8610 6.0950 5.7372 3.9284 1.0892 1.0963 1.0963
H9 2.1644 1.0838 2.1448 3.3947 3.8679 3.4063 2.7333 2.5325 2.4517 4.2883 4.9541 4.2919 3.6134 2.3294 2.3294
H10 3.3899 2.1429 1.0863 2.1483 3.3876 3.8613 4.5734 4.8610 2.4517 2.4818 4.2900 4.9461 5.9479 4.6595 4.6595
H11 3.8826 3.4049 2.1518 1.0853 2.1581 3.3983 5.2381 6.0950 4.2883 2.4818 2.4890 4.3070 7.0833 6.1100 6.1100
H12 3.3932 3.8704 3.3865 2.1551 1.0862 2.1384 4.4736 5.7372 4.9541 4.2900 2.4890 2.4846 6.4786 6.0151 6.0151
H13 2.1392 3.3885 3.8599 3.4069 2.1604 1.0851 2.5196 3.9284 4.2919 4.9461 4.3070 2.4846 4.3949 4.4323 4.4323
H14 3.2509 3.8832 5.2699 6.0055 5.6078 4.3404 2.0053 1.0892 3.6134 5.9479 7.0833 6.4786 4.3949 1.7807 1.7807
H15 2.7078 2.8102 4.1429 5.0903 5.0246 4.0091 2.0815 1.0963 2.3294 4.6595 6.1100 6.0151 4.4323 1.7807 1.7880
H16 2.7078 2.8102 4.1429 5.0903 5.0246 4.0091 2.0815 1.0963 2.3294 4.6595 6.1100 6.0151 4.4323 1.7807 1.7880
Maximum atom distance is 7.0833Å 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 119.561 C1 C6 C5 120.138
C1 O7 C8 118.137 C2 C1 C6 119.625
C2 C1 O7 124.588 C2 C3 C4 120.977
C3 C4 C5 119.115 C4 C5 C6 120.584
C6 C1 O7 115.786
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 121.103 C1 C6 H13 118.349
C2 C3 H10 118.974 C3 C2 H9 119.337
C3 C4 H11 120.460 C4 C3 H10 120.050
C4 C5 H12 120.076 C5 C4 H11 120.425
C5 C6 H13 121.513 C6 C5 H12 119.340
O7 C8 H14 105.951 O7 C8 H15 111.631
O7 C8 H16 111.631 H14 C8 H15 109.134
H14 C8 H16 109.134 H15 C8 H16 109.265

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