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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.