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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5276 0.0000   0.4599 -0.2587 0.0000
C2 0.9348 -0.5110 0.0000   0.0129 1.0652 0.0000
C3 0.4822 -1.8380 0.0000   -1.3656 1.3213 0.0000
C4 -0.8782 -2.1331 0.0000   -2.2897 0.2803 0.0000
C5 -1.8054 -1.0818 0.0000   -1.8280 -1.0432 0.0000
C6 -1.3736 0.2395 0.0000   -0.4647 -1.3147 0.0000
O7 0.3132 1.8643 0.0000   1.7784 -0.6410 0.0000
C8 1.6935 2.2093 0.0000   2.7558 0.3929 0.0000
H9 2.0027 -0.3131 0.0000   0.7090 1.8990 0.0000
H10 1.2145 -2.6445 0.0000   -1.7095 2.3550 0.0000
H11 -1.2180 -3.1671 0.0000   -3.3575 0.4911 0.0000
H12 -2.8734 -1.2956 0.0000   -2.5379 -1.8692 0.0000
H13 -2.0766 1.0699 0.0000   -0.0856 -2.3344 0.0000
H14 1.7227 3.3015 0.0000   3.7221 -0.1171 0.0000
H15 2.2019 1.8297 0.8967   2.6742 1.0221 0.8967
H16 2.2019 1.8297 -0.8967   2.6742 1.0221 -0.8967
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3973 2.4143 2.8019 2.4186 1.4035 1.3729 2.3866 2.1720 3.3967 3.8903 3.4030 2.1463 3.2653 2.7107 2.7107
C2 1.3973 1.4021 2.4327 2.7989 2.4273 2.4553 2.8241 1.0862 2.1518 3.4189 3.8882 3.4011 3.8931 2.8087 2.8087
C3 2.4143 1.4021 1.3920 2.4093 2.7857 3.7062 4.2247 2.1535 1.0894 2.1580 3.3991 3.8734 5.2871 4.1489 4.1489
C4 2.8019 2.4327 1.3920 1.4017 2.4238 4.1711 5.0467 3.4077 2.1544 1.0884 2.1638 3.4198 6.0249 5.0985 5.0985
C5 2.4186 2.7989 2.4093 1.4017 1.3901 3.6287 4.8034 3.8849 3.4003 2.1664 1.0892 2.1687 5.6268 5.0338 5.0338
C6 1.4035 2.4273 2.7857 2.4238 1.3901 2.3421 3.6451 3.4213 3.8751 3.4101 2.1462 1.0880 4.3546 4.0146 4.0146
O7 1.3729 2.4553 3.7062 4.1711 3.6287 2.3421 1.4227 2.7560 4.5980 5.2592 4.4877 2.5184 2.0130 2.0910 2.0910
C8 2.3866 2.8241 4.2247 5.0467 4.8034 3.6451 1.4227 2.5413 4.8774 6.1140 5.7568 3.9385 1.0926 1.0985 1.0985
H9 2.1720 1.0862 2.1535 3.4077 3.8849 3.4213 2.7560 2.5413 2.4611 4.3033 4.9742 4.3074 3.6254 2.3313 2.3313
H10 3.3967 2.1518 1.0894 2.1544 3.4003 3.8751 4.5980 4.8774 2.4611 2.4880 4.3047 4.9627 5.9677 4.6688 4.6688
H11 3.8903 3.4189 2.1580 1.0884 2.1664 3.4101 5.2592 6.1140 4.3033 2.4880 2.4985 4.3231 7.1056 6.1210 6.1210
H12 3.4030 3.8882 3.3991 2.1638 1.0892 2.1462 4.4877 5.7568 4.9742 4.3047 2.4985 2.4961 6.5006 6.0275 6.0275
H13 2.1463 3.4011 3.8734 3.4198 2.1687 1.0880 2.5184 3.9385 4.3074 4.9627 4.3231 2.4961 4.4062 4.4370 4.4370
H14 3.2653 3.8931 5.2871 6.0249 5.6268 4.3546 2.0130 1.0926 3.6254 5.9677 7.1056 6.5006 4.4062 1.7888 1.7888
H15 2.7107 2.8087 4.1489 5.0985 5.0338 4.0146 2.0910 1.0985 2.3313 4.6688 6.1210 6.0275 4.4370 1.7888 1.7934
H16 2.7107 2.8087 4.1489 5.0985 5.0338 4.0146 2.0910 1.0985 2.3313 4.6688 6.1210 6.0275 4.4370 1.7888 1.7934
Maximum atom distance is 7.1056Å 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 119.180 C1 C6 C5 119.939
C1 O7 C8 117.221 C2 C1 C6 120.142
C2 C1 O7 124.826 C2 C3 C4 121.069
C3 C4 C5 119.173 C4 C5 C6 120.496
C6 C1 O7 115.032
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 121.487 C1 C6 H13 118.407
C2 C3 H10 118.924 C3 C2 H9 119.332
C3 C4 H11 120.426 C4 C3 H10 120.006
C4 C5 H12 120.088 C5 C4 H11 120.401
C5 C6 H13 121.654 C6 C5 H12 119.415
O7 C8 H14 105.565 O7 C8 H15 111.422
O7 C8 H16 111.422 H14 C8 H15 109.455
H14 C8 H16 109.455 H15 C8 H16 109.433

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