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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 C6H5CH2CH3 (Ethylbenzene)
1A' CS
1910171554
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 INChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2384 |
0.4943 |
0.0000 |
|
0.0476 |
-0.2336 |
0.4943 |
| C2 |
-0.2358 |
-0.2220 |
1.2039 |
|
1.2268 |
0.0093 |
-0.2220 |
| C3 |
-0.2358 |
-1.6185 |
1.2068 |
|
1.2296 |
0.0099 |
-1.6185 |
| C4 |
-0.2355 |
-2.3219 |
0.0000 |
|
0.0470 |
-0.2308 |
-2.3219 |
| C5 |
-0.2358 |
-1.6185 |
-1.2068 |
|
-1.1354 |
-0.4719 |
-1.6185 |
| C6 |
-0.2358 |
-0.2220 |
-1.2039 |
|
-1.1326 |
-0.4714 |
-0.2220 |
| C7 |
-0.1916 |
2.0066 |
0.0000 |
|
0.0382 |
-0.1877 |
2.0066 |
| C8 |
1.2450 |
2.5469 |
0.0000 |
|
-0.2485 |
1.2199 |
2.5469 |
| H9 |
-0.2399 |
0.3201 |
2.1505 |
|
2.1551 |
0.1943 |
0.3201 |
| H10 |
-0.2392 |
-2.1578 |
2.1536 |
|
2.1580 |
0.1956 |
-2.1578 |
| H11 |
-0.2386 |
-3.4110 |
0.0000 |
|
0.0476 |
-0.2338 |
-3.4110 |
| H12 |
-0.2392 |
-2.1578 |
-2.1536 |
|
-2.0625 |
-0.6643 |
-2.1578 |
| H13 |
-0.2399 |
0.3201 |
-2.1505 |
|
-2.0594 |
-0.6643 |
0.3201 |
| H14 |
-0.7266 |
2.3869 |
-0.8808 |
|
-0.7180 |
-0.8878 |
2.3869 |
| H15 |
-0.7266 |
2.3869 |
0.8808 |
|
1.0081 |
-0.5361 |
2.3869 |
| H16 |
1.7897 |
2.1994 |
0.8862 |
|
0.5111 |
1.9306 |
2.1994 |
| H17 |
1.7897 |
2.1994 |
-0.8862 |
|
-1.2256 |
1.5768 |
2.1994 |
| H18 |
1.2517 |
3.6441 |
0.0000 |
|
-0.2499 |
1.2265 |
3.6441 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4009 |
2.4332 |
2.8163 |
2.4332 |
1.4009 |
1.5130 |
2.5325 |
2.1576 |
3.4164 |
3.9054 |
3.4164 |
2.1576 |
2.1438 |
2.1438 |
2.7939 |
2.7939 |
3.4845 |
| C2 |
1.4009 |
|
1.3965 |
2.4206 |
2.7860 |
2.4079 |
2.5333 |
3.3629 |
1.0908 |
2.1562 |
3.4087 |
3.8756 |
3.3980 |
3.3754 |
2.6742 |
3.1728 |
3.7861 |
4.3138 |
| C3 |
2.4332 |
1.3965 |
|
1.3969 |
2.4136 |
2.7860 |
3.8209 |
4.5825 |
2.1561 |
1.0896 |
2.1609 |
3.4034 |
3.8768 |
4.5433 |
4.0484 |
4.3338 |
4.8021 |
5.6003 |
| C4 |
2.8163 |
2.4206 |
1.3969 |
|
1.3969 |
2.4206 |
4.3287 |
5.0890 |
3.4066 |
2.1598 |
1.0891 |
2.1598 |
3.4066 |
4.8156 |
4.8156 |
5.0329 |
5.0329 |
6.1486 |
| C5 |
2.4332 |
2.7860 |
2.4136 |
1.3969 |
|
1.3965 |
3.8209 |
4.5825 |
3.8768 |
3.4034 |
2.1609 |
1.0896 |
2.1561 |
4.0484 |
4.5433 |
4.8021 |
4.3338 |
5.6003 |
| C6 |
1.4009 |
2.4079 |
2.7860 |
2.4206 |
1.3965 |
| 2.5333 |
3.3629 |
3.3980 |
3.8756 |
3.4087 |
2.1562 |
1.0908 |
2.6742 |
3.3754 |
3.7861 |
3.1728 |
4.3138 |
| C7 |
1.5130 |
2.5333 |
3.8209 |
4.3287 |
3.8209 |
2.5333 |
|
1.5348 |
2.7334 |
4.6885 |
5.4178 |
4.6885 |
2.7334 |
1.0985 |
1.0985 |
2.1790 |
2.1790 |
2.1828 |
| C8 |
2.5325 |
3.3629 |
4.5825 |
5.0890 |
4.5825 |
3.3629 |
1.5348 |
| 3.4334 |
5.3829 |
6.1399 |
5.3829 |
3.4334 |
2.1653 |
2.1653 |
1.0968 |
1.0968 |
1.0972 |
| H9 |
2.1576 |
1.0908 |
2.1561 |
3.4066 |
3.8768 |
3.3980 |
2.7334 |
3.4334 |
| 2.4779 |
4.3065 |
4.9664 |
4.3011 |
3.7010 |
2.4740 |
3.0413 |
4.1077 |
4.2307 |
| H10 |
3.4164 |
2.1562 |
1.0896 |
2.1598 |
3.4034 |
3.8756 |
4.6885 |
5.3829 |
2.4779 |
| 2.4917 |
4.3072 |
4.9664 |
5.4863 |
4.7447 |
4.9707 |
5.6870 |
6.3658 |
| H11 |
3.9054 |
3.4087 |
2.1609 |
1.0891 |
2.1609 |
3.4087 |
5.4178 |
6.1399 |
4.3065 |
2.4917 |
| 2.4917 |
4.3065 |
5.8847 |
5.8847 |
6.0313 |
6.0313 |
7.2108 |
| H12 |
3.4164 |
3.8756 |
3.4034 |
2.1598 |
1.0896 |
2.1562 |
4.6885 |
5.3829 |
4.9664 |
4.3072 |
2.4917 |
| 2.4779 |
4.7447 |
5.4863 |
5.6870 |
4.9707 |
6.3658 |
| H13 |
2.1576 |
3.3980 |
3.8768 |
3.4066 |
2.1561 |
1.0908 |
2.7334 |
3.4334 |
4.3011 |
4.9664 |
4.3065 |
2.4779 |
| 2.4740 |
3.7010 |
4.1077 |
3.0413 |
4.2307 |
| H14 |
2.1438 |
3.3754 |
4.5433 |
4.8156 |
4.0484 |
2.6742 |
1.0985 |
2.1653 |
3.7010 |
5.4863 |
5.8847 |
4.7447 |
2.4740 |
| 1.7616 |
3.0805 |
2.5233 |
2.5040 |
| H15 |
2.1438 |
2.6742 |
4.0484 |
4.8156 |
4.5433 |
3.3754 |
1.0985 |
2.1653 |
2.4740 |
4.7447 |
5.8847 |
5.4863 |
3.7010 |
1.7616 |
| 2.5233 |
3.0805 |
2.5040 |
| H16 |
2.7939 |
3.1728 |
4.3338 |
5.0329 |
4.8021 |
3.7861 |
2.1790 |
1.0968 |
3.0413 |
4.9707 |
6.0313 |
5.6870 |
4.1077 |
3.0805 |
2.5233 |
| 1.7724 |
1.7782 |
| H17 |
2.7939 |
3.7861 |
4.8021 |
5.0329 |
4.3338 |
3.1728 |
2.1790 |
1.0968 |
4.1077 |
5.6870 |
6.0313 |
4.9707 |
3.0413 |
2.5233 |
3.0805 |
1.7724 |
| 1.7782 |
| H18 |
3.4845 |
4.3138 |
5.6003 |
6.1486 |
5.6003 |
4.3138 |
2.1828 |
1.0972 |
4.2307 |
6.3658 |
7.2108 |
6.3658 |
4.2307 |
2.5040 |
2.5040 |
1.7782 |
1.7782 |
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Maximum atom distance is 7.2108Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.870 |
|
C1 |
C6 |
C5 |
120.870 |
|
C1 |
C7 |
C8 |
112.388 |
|
C2 |
C1 |
C6 |
118.496 |
|
C2 |
C1 |
C7 |
120.732 |
|
C2 |
C3 |
C4 |
120.121 |
|
C3 |
C4 |
C5 |
119.523 |
|
C4 |
C5 |
C6 |
120.121 |
|
C6 |
C1 |
C7 |
120.732 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.451 |
|
C1 |
C6 |
H13 |
119.451 |
|
C1 |
C7 |
H14 |
109.327 |
|
C1 |
C7 |
H15 |
109.327 |
|
C2 |
C3 |
H10 |
119.786 |
|
C3 |
C2 |
H9 |
119.679 |
|
C3 |
C4 |
H11 |
120.238 |
|
C4 |
C3 |
H10 |
120.093 |
|
C4 |
C5 |
H12 |
120.093 |
|
C5 |
C4 |
H11 |
120.238 |
|
C5 |
C6 |
H13 |
119.679 |
|
C6 |
C5 |
H12 |
119.786 |
|
C7 |
C8 |
H16 |
110.692 |
|
C7 |
C8 |
H17 |
110.692 |
|
C7 |
C8 |
H18 |
110.967 |
|
C8 |
C7 |
H14 |
109.511 |
|
C8 |
C7 |
H15 |
109.511 |
|
H14 |
C7 |
H15 |
106.608 |
|
H16 |
C8 |
H17 |
107.806 |
|
H16 |
C8 |
H18 |
108.288 |
|
H17 |
C8 |
H18 |
108.288 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.