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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
MP2/6-31G*
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.
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.