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Geometry for (meta-xylene) 1A' CS

1910171554
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 INChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N

MP2/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2208 0.2724 0.0000   -1.2200 -0.2759 0.0000
C2 0.0000 0.9526 0.0000   0.0028 -0.9526 0.0000
C3 -1.2269 0.2703 0.0000   1.2277 -0.2667 0.0000
C4 -1.2150 -1.1277 0.0000   1.2117 1.1312 0.0000
C5 -0.0016 -1.8256 0.0000   -0.0037 1.8256 0.0000
C6 1.2072 -1.1318 0.0000   -1.2105 1.1283 0.0000
C7 2.5310 1.0198 0.0000   -2.5280 -1.0271 0.0000
C8 -2.5215 1.0445 0.0000   2.5245 -1.0372 0.0000
H9 -0.0016 2.0437 0.0000   0.0075 -2.0437 0.0000
H10 -2.1551 -1.6775 0.0000   2.1503 1.6837 0.0000
H11 -0.0039 -2.9142 0.0000   -0.0046 2.9142 0.0000
H12 2.1491 -1.6796 0.0000   -2.1540 1.6734 0.0000
H13 3.1275 0.7682 0.8833   -3.1253 -0.7773 0.8833
H14 2.3655 2.1009 0.0000   -2.3594 -2.1077 0.0000
H15 3.1275 0.7682 -0.8833   -3.1253 -0.7773 -0.8833
H16 -2.5961 1.6874 0.8834   2.6010 -1.6799 0.8834
H17 -3.3814 0.3687 0.0000   3.3825 -0.3589 0.0000
H18 -2.5961 1.6874 -0.8834   2.6010 -1.6799 -0.8834
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3975 2.4478 2.8095 2.4281 1.4043 1.5084 3.8211 2.1522 3.8986 3.4138 2.1615 2.1591 2.1573 2.1591 4.1655 4.6032 4.1655
C2 1.3975 1.4039 2.4091 2.7782 2.4088 2.5319 2.5232 1.0911 3.4003 3.8668 3.3982 3.2551 2.6295 3.2551 2.8390 3.4315 2.8390
C3 2.4478 1.4039 1.3980 2.4278 2.8091 3.8319 1.5084 2.1556 2.1576 3.4113 3.8987 4.4709 4.0320 4.4709 2.1595 2.1567 2.1595
C4 2.8095 2.4091 1.3980 1.3998 2.4222 4.3178 2.5348 3.3956 1.0891 2.1583 3.4091 4.8199 4.8211 4.8199 3.2577 2.6330 3.2577
C5 2.4281 2.7782 2.4278 1.3998 1.3938 3.8092 3.8193 3.8694 2.1586 1.0886 2.1557 4.1593 4.5848 4.1593 4.4557 4.0297 4.4557
C6 1.4043 2.4088 2.8091 2.4222 1.3938 2.5262 4.3174 3.3979 3.4064 2.1549 1.0896 2.8422 3.4340 2.8422 4.8160 4.8278 4.8160
C7 1.5084 2.5319 3.8319 4.3178 3.8092 2.5262 5.0525 2.7317 5.4069 4.6799 2.7263 1.0952 1.0937 1.0952 5.2453 5.9481 5.2453
C8 3.8211 2.5232 1.5084 2.5348 3.8193 4.3174 5.0525 2.7108 2.7465 4.6915 5.4070 5.7243 4.9999 5.7243 1.0951 1.0937 1.0951
H9 2.1522 1.0911 2.1556 3.3956 3.8694 3.3979 2.7317 2.7108 4.2995 4.9579 4.2999 3.4926 2.3678 3.4926 2.7638 3.7721 2.7638
H10 3.8986 3.4003 2.1576 1.0891 2.1586 3.4064 5.4069 2.7465 4.2995 2.4814 4.3043 5.8880 5.8917 5.8880 3.5068 2.3855 3.5068
H11 3.4138 3.8668 3.4113 2.1583 1.0886 2.1549 4.6799 4.6915 4.9579 2.4814 2.4818 4.9138 5.5466 4.9138 5.3549 4.7101 5.3549
H12 2.1615 3.3982 3.8987 3.4091 2.1557 1.0896 2.7263 5.4070 4.2999 4.3043 2.4818 2.7802 3.7867 2.7802 5.8851 5.8977 5.8851
H13 2.1591 3.2551 4.4709 4.8199 4.1593 2.8422 1.0952 5.7243 3.4926 5.8880 4.9138 2.7802 1.7711 1.7666 5.7969 6.5807 6.0602
H14 2.1573 2.6295 4.0320 4.8211 4.5848 3.4340 1.0937 4.9999 2.3678 5.8917 5.5466 3.7867 1.7711 1.7711 5.0566 6.0023 5.0566
H15 2.1591 3.2551 4.4709 4.8199 4.1593 2.8422 1.0952 5.7243 3.4926 5.8880 4.9138 2.7802 1.7666 1.7711 6.0602 6.5807 5.7969
H16 4.1655 2.8390 2.1595 3.2577 4.4557 4.8160 5.2453 1.0951 2.7638 3.5068 5.3549 5.8851 5.7969 5.0566 6.0602 1.7709 1.7668
H17 4.6032 3.4315 2.1567 2.6330 4.0297 4.8278 5.9481 1.0937 3.7721 2.3855 4.7101 5.8977 6.5807 6.0023 6.5807 1.7709 1.7709
H18 4.1655 2.8390 2.1595 3.2577 4.4557 4.8160 5.2453 1.0951 2.7638 3.5068 5.3549 5.8851 6.0602 5.0566 5.7969 1.7668 1.7709
Maximum atom distance is 6.5807Å between atoms H13 and H17.
picture of meta-xylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 121.795 C1 C6 C5 120.407
C2 C1 C6 118.571 C2 C1 C7 121.171
C2 C3 C4 118.588 C2 C3 C8 120.039
C3 C4 C5 120.398 C4 C3 C8 121.372
C4 C5 C6 120.239 C6 C1 C7 120.258
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.208 C1 C6 H12 119.628
C1 C7 H13 111.057 C1 C7 H14 111.002
C1 C7 H15 111.057 C3 C2 H9 118.996
C3 C4 H10 119.828 C3 C8 H16 111.088
C3 C8 H17 110.955 C3 C8 H18 111.088
C4 C5 H11 119.788 C5 C4 H10 119.774
C5 C6 H12 119.964 C6 C5 H11 119.972
H13 C7 H14 108.027 H13 C7 H15 107.523
H14 C7 H15 108.027 H16 C8 H17 108.011
H16 C8 H18 107.540 H17 C8 H18 108.011

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