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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

MP2/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2234 0.2730 0.0000   -1.2219 -0.2794 0.0000
C2 0.0000 0.9535 0.0000   0.0050 -0.9535 0.0000
C3 -1.2296 0.2708 0.0000   1.2310 -0.2644 0.0000
C4 -1.2173 -1.1294 0.0000   1.2114 1.1357 0.0000
C5 -0.0018 -1.8284 0.0000   -0.0078 1.8284 0.0000
C6 1.2092 -1.1336 0.0000   -1.2152 1.1272 0.0000
C7 2.5348 1.0214 0.0000   -2.5294 -1.0347 0.0000
C8 -2.5252 1.0463 0.0000   2.5307 -1.0330 0.0000
H9 -0.0021 2.0442 0.0000   0.0129 -2.0441 0.0000
H10 -2.1567 -1.6795 0.0000   2.1478 1.6908 0.0000
H11 -0.0039 -2.9166 0.0000   -0.0114 2.9166 0.0000
H12 2.1505 -1.6814 0.0000   -2.1593 1.6701 0.0000
H13 3.1302 0.7684 0.8825   -3.1261 -0.7849 0.8825
H14 2.3736 2.1020 0.0000   -2.3625 -2.1144 0.0000
H15 3.1302 0.7684 -0.8825   -3.1261 -0.7849 -0.8825
H16 -2.5977 1.6889 0.8826   2.6065 -1.6752 0.8826
H17 -3.3872 0.3750 0.0000   3.3891 -0.3572 0.0000
H18 -2.5977 1.6889 -0.8826   2.6065 -1.6752 -0.8826
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3999 2.4530 2.8149 2.4324 1.4066 1.5100 3.8275 2.1539 3.9035 3.4175 2.1632 2.1588 2.1606 2.1588 4.1695 4.6117 4.1695
C2 1.3999 1.4064 2.4125 2.7819 2.4121 2.5357 2.5269 1.0907 3.4036 3.8701 3.4011 3.2575 2.6368 3.2575 2.8404 3.4363 2.8404
C3 2.4530 1.4064 1.4002 2.4320 2.8143 3.8385 1.5100 2.1567 2.1595 3.4149 3.9034 4.4759 4.0418 4.4759 2.1591 2.1602 2.1591
C4 2.8149 2.4125 1.4002 1.4022 2.4265 4.3248 2.5385 3.3982 1.0886 2.1602 3.4128 4.8250 4.8307 4.8250 3.2599 2.6404 3.2599
C5 2.4324 2.7819 2.4320 1.4022 1.3962 3.8152 3.8252 3.8726 2.1601 1.0882 2.1573 4.1631 4.5924 4.1631 4.4598 4.0394 4.4598
C6 1.4066 2.4121 2.8143 2.4265 1.3962 2.5300 4.3241 3.4008 3.4099 2.1566 1.0891 2.8437 3.4387 2.8437 4.8206 4.8377 4.8206
C7 1.5100 2.5357 3.8385 4.3248 3.8152 2.5300 5.0601 2.7354 5.4134 4.6854 2.7300 1.0942 1.0925 1.0942 5.2504 5.9572 5.2504
C8 3.8275 2.5269 1.5100 2.5385 3.8252 4.3241 5.0601 2.7133 2.7506 4.6970 5.4132 5.7306 5.0113 5.7306 1.0942 1.0926 1.0942
H9 2.1539 1.0907 2.1567 3.3982 3.8726 3.4008 2.7354 2.7133 4.3021 4.9608 4.3028 3.4954 2.3764 3.4954 2.7644 3.7743 2.7644
H10 3.9035 3.4036 2.1595 1.0886 2.1601 3.4099 5.4134 2.7506 4.3021 2.4829 4.3072 5.8926 5.9011 5.8926 3.5100 2.3948 3.5100
H11 3.4175 3.8701 3.4149 2.1602 1.0882 2.1566 4.6854 4.6970 4.9608 2.4829 2.4834 4.9174 5.5532 4.9174 5.3588 4.7203 5.3588
H12 2.1632 3.4011 3.9034 3.4128 2.1573 1.0891 2.7300 5.4132 4.3028 4.3072 2.4834 2.7821 3.7900 2.7821 5.8893 5.9072 5.8893
H13 2.1588 3.2575 4.4759 4.8250 4.1631 2.8437 1.0942 5.7306 3.4954 5.8926 4.9174 2.7821 1.7691 1.7650 5.8014 6.5886 6.0640
H14 2.1606 2.6368 4.0418 4.8307 4.5924 3.4387 1.0925 5.0113 2.3764 5.9011 5.5532 3.7900 1.7691 1.7691 5.0659 6.0141 5.0659
H15 2.1588 3.2575 4.4759 4.8250 4.1631 2.8437 1.0942 5.7306 3.4954 5.8926 4.9174 2.7821 1.7650 1.7691 6.0640 6.5886 5.8014
H16 4.1695 2.8404 2.1591 3.2599 4.4598 4.8206 5.2504 1.0942 2.7644 3.5100 5.3588 5.8893 5.8014 5.0659 6.0640 1.7688 1.7653
H17 4.6117 3.4363 2.1602 2.6404 4.0394 4.8377 5.9572 1.0926 3.7743 2.3948 4.7203 5.9072 6.5886 6.0141 6.5886 1.7688 1.7688
H18 4.1695 2.8404 2.1591 3.2599 4.4598 4.8206 5.2504 1.0942 2.7644 3.5100 5.3588 5.8893 6.0640 5.0659 5.8014 1.7653 1.7688
Maximum atom distance is 6.5886Å 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 121.874 C1 C6 C5 120.424
C2 C1 C6 118.510 C2 C1 C7 121.201
C2 C3 C4 118.537 C2 C3 C8 120.060
C3 C4 C5 120.406 C4 C3 C8 121.404
C4 C5 C6 120.249 C6 C1 C7 120.289
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.199 C1 C6 H12 119.625
C1 C7 H13 110.977 C1 C7 H14 111.226
C1 C7 H15 110.977 C3 C2 H9 118.926
C3 C4 H10 119.855 C3 C8 H16 111.004
C3 C8 H17 111.187 C3 C8 H18 111.004
C4 C5 H11 119.789 C5 C4 H10 119.740
C5 C6 H12 119.951 C6 C5 H11 119.962
H13 C7 H14 107.996 H13 C7 H15 107.516
H14 C7 H15 107.996 H16 C8 H17 107.976
H16 C8 H18 107.542 H17 C8 H18 107.976

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