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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=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5304 0.0000   0.4606 0.2631 0.0000
C2 0.9284 -0.5159 0.0000   -0.9085 0.5503 0.0000
C3 0.4685 -1.8385 0.0000   -1.8287 -0.5051 0.0000
C4 -0.8954 -2.1226 0.0000   -1.3990 -1.8303 0.0000
C5 -1.8145 -1.0668 0.0000   -0.0263 -2.1047 0.0000
C6 -1.3732 0.2526 0.0000   0.9004 -1.0671 0.0000
O7 0.3294 1.8630 0.0000   1.4543 1.2100 0.0000
C8 1.7171 2.1847 0.0000   1.0454 2.5745 0.0000
H9 1.9910 -0.3249 0.0000   -1.2696 1.5677 0.0000
H10 1.1906 -2.6447 0.0000   -2.8870 -0.2779 0.0000
H11 -1.2397 -3.1478 0.0000   -2.1184 -2.6377 0.0000
H12 -2.8773 -1.2713 0.0000   0.3231 -3.1290 0.0000
H13 -2.0679 1.0817 0.0000   1.9649 -1.2591 0.0000
H14 1.7628 3.2681 0.0000   1.9635 3.1516 0.0000
H15 2.2103 1.7956 0.8918   0.4629 2.8098 0.8918
H16 2.2103 1.7956 -0.8918   0.4629 2.8098 -0.8918
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3988 2.4147 2.8000 2.4173 1.4010 1.3727 2.3843 2.1669 3.3910 3.8815 3.3948 2.1401 3.2561 2.6984 2.6984
C2 1.3988 1.4002 2.4305 2.7977 2.4265 2.4532 2.8134 1.0796 2.1449 3.4099 3.8799 3.3956 3.8749 2.7896 2.7896
C3 2.4147 1.4002 1.3931 2.4099 2.7864 3.7041 4.2124 2.1469 1.0824 2.1523 3.3934 3.8679 5.2680 4.1274 4.1274
C4 2.8000 2.4305 1.3931 1.3998 2.4227 4.1695 5.0376 3.4004 2.1504 1.0815 2.1569 3.4120 6.0104 5.0786 5.0786
C5 2.4173 2.7977 2.4099 1.3998 1.3912 3.6304 4.8004 3.8772 3.3942 2.1589 1.0823 2.1634 5.6203 5.0187 5.0187
C6 1.4010 2.4265 2.7864 2.4227 1.3912 2.3436 3.6445 3.4134 3.8688 3.4029 2.1411 1.0817 4.3506 4.0022 4.0022
O7 1.3727 2.4532 3.7041 4.1695 3.6304 2.3436 1.4244 2.7473 4.5893 5.2507 4.4841 2.5214 2.0072 2.0827 2.0827
C8 2.3843 2.8134 4.2124 5.0376 4.8004 3.6445 1.4244 2.5244 4.8580 6.0973 5.7491 3.9423 1.0844 1.0908 1.0908
H9 2.1669 1.0796 2.1469 3.4004 3.8772 3.4134 2.7473 2.5244 2.4541 4.2903 4.9594 4.2957 3.6002 2.3108 2.3108
H10 3.3910 2.1449 1.0824 2.1504 3.3942 3.8688 4.5893 4.8580 2.4541 2.4819 4.2935 4.9502 5.9405 4.6424 4.6424
H11 3.8815 3.4099 2.1523 1.0815 2.1589 3.4029 5.2507 6.0973 4.2903 2.4819 2.4905 4.3098 7.0837 6.0938 6.0938
H12 3.3948 3.8799 3.3934 2.1569 1.0823 2.1411 4.4841 5.7491 4.9594 4.2935 2.4905 2.4884 6.4913 6.0070 6.0070
H13 2.1401 3.3956 3.8679 3.4120 2.1634 1.0817 2.5214 3.9423 4.2957 4.9502 4.3098 2.4884 4.4107 4.4280 4.4280
H14 3.2561 3.8749 5.2680 6.0104 5.6203 4.3506 2.0072 1.0844 3.6002 5.9405 7.0837 6.4913 4.4107 1.7787 1.7787
H15 2.6984 2.7896 4.1274 5.0786 5.0187 4.0022 2.0827 1.0908 2.3108 4.6424 6.0938 6.0070 4.4280 1.7787 1.7835
H16 2.6984 2.7896 4.1274 5.0786 5.0187 4.0022 2.0827 1.0908 2.3108 4.6424 6.0938 6.0070 4.4280 1.7787 1.7835
Maximum atom distance is 7.0837Å 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 119.240 C1 C6 C5 119.932
C1 O7 C8 116.934 C2 C1 C6 120.145
C2 C1 O7 124.533 C2 C3 C4 120.944
C3 C4 C5 119.275 C4 C5 C6 120.464
C6 C1 O7 115.321
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 121.390 C1 C6 H13 118.518
C2 C3 H10 118.974 C3 C2 H9 119.370
C3 C4 H11 120.333 C4 C3 H10 120.082
C4 C5 H12 120.146 C5 C4 H11 120.393
C5 C6 H13 121.550 C6 C5 H12 119.390
O7 C8 H14 105.466 O7 C8 H15 111.097
O7 C8 H16 111.097 H14 C8 H15 109.711
H14 C8 H16 109.711 H15 C8 H16 109.676

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