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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
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2407 |
0.5099 |
0.0000 |
|
-0.0449 |
0.2365 |
0.5099 |
| C2 |
-0.2459 |
-0.2207 |
1.2291 |
|
1.1616 |
0.4710 |
-0.2207 |
| C3 |
-0.2459 |
-1.6455 |
1.2323 |
|
1.1647 |
0.4716 |
-1.6455 |
| C4 |
-0.2453 |
-2.3624 |
0.0000 |
|
-0.0458 |
0.2410 |
-2.3624 |
| C5 |
-0.2459 |
-1.6455 |
-1.2323 |
|
-1.2565 |
0.0116 |
-1.6455 |
| C6 |
-0.2459 |
-0.2207 |
-1.2291 |
|
-1.2534 |
0.0122 |
-0.2207 |
| C7 |
-0.1916 |
2.0445 |
0.0000 |
|
-0.0358 |
0.1882 |
2.0445 |
| C8 |
1.2843 |
2.5762 |
0.0000 |
|
0.2397 |
-1.2617 |
2.5762 |
| H9 |
-0.2505 |
0.3273 |
2.1789 |
|
2.0939 |
0.6527 |
0.3273 |
| H10 |
-0.2521 |
-2.1894 |
2.1826 |
|
2.0971 |
0.6551 |
-2.1894 |
| H11 |
-0.2477 |
-3.4572 |
0.0000 |
|
-0.0462 |
0.2433 |
-3.4572 |
| H12 |
-0.2521 |
-2.1894 |
-2.1826 |
|
-2.1913 |
-0.1597 |
-2.1894 |
| H13 |
-0.2505 |
0.3273 |
-2.1789 |
|
-2.1874 |
-0.1606 |
0.3273 |
| H14 |
-0.7198 |
2.4317 |
-0.8919 |
|
-1.0106 |
0.5407 |
2.4317 |
| H15 |
-0.7198 |
2.4317 |
0.8919 |
|
0.7419 |
0.8736 |
2.4317 |
| H16 |
1.8215 |
2.2106 |
0.8941 |
|
1.2183 |
-1.6226 |
2.2106 |
| H17 |
1.8215 |
2.2106 |
-0.8941 |
|
-0.5384 |
-1.9563 |
2.2106 |
| H18 |
1.3112 |
3.6813 |
0.0000 |
|
0.2447 |
-1.2882 |
3.6813 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4298 |
2.4828 |
2.8723 |
2.4828 |
1.4298 |
1.5353 |
2.5681 |
2.1866 |
3.4713 |
3.9672 |
3.4713 |
2.1866 |
2.1722 |
2.1722 |
2.8185 |
2.8185 |
3.5308 |
| C2 |
1.4298 |
|
1.4248 |
2.4694 |
2.8440 |
2.4581 |
2.5777 |
3.4168 |
1.0966 |
2.1875 |
3.4621 |
3.9390 |
3.4517 |
3.4290 |
2.7154 |
3.2089 |
3.8331 |
4.3773 |
| C3 |
2.4828 |
1.4248 |
|
1.4257 |
2.4646 |
2.8440 |
3.8906 |
4.6564 |
2.1881 |
1.0950 |
2.1911 |
3.4579 |
3.9406 |
4.6217 |
4.1187 |
4.3884 |
4.8646 |
5.6849 |
| C4 |
2.8723 |
2.4694 |
1.4257 |
|
1.4257 |
2.4694 |
4.4072 |
5.1701 |
3.4615 |
2.1894 |
1.0948 |
2.1894 |
3.4615 |
4.8994 |
4.8994 |
5.0974 |
5.0974 |
6.2410 |
| C5 |
2.4828 |
2.8440 |
2.4646 |
1.4257 |
|
1.4248 |
3.8906 |
4.6564 |
3.9406 |
3.4579 |
2.1911 |
1.0950 |
2.1881 |
4.1187 |
4.6217 |
4.8646 |
4.3884 |
5.6849 |
| C6 |
1.4298 |
2.4581 |
2.8440 |
2.4694 |
1.4248 |
| 2.5777 |
3.4168 |
3.4517 |
3.9390 |
3.4621 |
2.1875 |
1.0966 |
2.7154 |
3.4290 |
3.8331 |
3.2089 |
4.3773 |
| C7 |
1.5353 |
2.5777 |
3.8906 |
4.4072 |
3.8906 |
2.5777 |
|
1.5687 |
2.7748 |
4.7637 |
5.5020 |
4.7637 |
2.7748 |
1.1066 |
1.1066 |
2.2089 |
2.2089 |
2.2221 |
| C8 |
2.5681 |
3.4168 |
4.6564 |
5.1701 |
4.6564 |
3.4168 |
1.5687 |
| 3.4872 |
5.4622 |
6.2249 |
5.4622 |
3.4872 |
2.1983 |
2.1983 |
1.1053 |
1.1053 |
1.1055 |
| H9 |
2.1866 |
1.0966 |
2.1881 |
3.4615 |
3.9406 |
3.4517 |
2.7748 |
3.4872 |
| 2.5168 |
4.3670 |
5.0355 |
4.3578 |
3.7522 |
2.5110 |
3.0807 |
4.1573 |
4.2937 |
| H10 |
3.4713 |
2.1875 |
1.0950 |
2.1894 |
3.4579 |
3.9390 |
4.7637 |
5.4622 |
2.5168 |
| 2.5241 |
4.3651 |
5.0355 |
5.5701 |
4.8208 |
5.0319 |
5.7555 |
6.4555 |
| H11 |
3.9672 |
3.4621 |
2.1911 |
1.0948 |
2.1911 |
3.4621 |
5.5020 |
6.2249 |
4.3670 |
2.5241 |
| 2.5241 |
4.3670 |
5.9748 |
5.9748 |
6.0996 |
6.0996 |
7.3068 |
| H12 |
3.4713 |
3.9390 |
3.4579 |
2.1894 |
1.0950 |
2.1875 |
4.7637 |
5.4622 |
5.0355 |
4.3651 |
2.5241 |
| 2.5168 |
4.8208 |
5.5701 |
5.7555 |
5.0319 |
6.4555 |
| H13 |
2.1866 |
3.4517 |
3.9406 |
3.4615 |
2.1881 |
1.0966 |
2.7748 |
3.4872 |
4.3578 |
5.0355 |
4.3670 |
2.5168 |
| 2.5110 |
3.7522 |
4.1573 |
3.0807 |
4.2937 |
| H14 |
2.1722 |
3.4290 |
4.6217 |
4.8994 |
4.1187 |
2.7154 |
1.1066 |
2.1983 |
3.7522 |
5.5701 |
5.9748 |
4.8208 |
2.5110 |
| 1.7838 |
3.1139 |
2.5509 |
2.5460 |
| H15 |
2.1722 |
2.7154 |
4.1187 |
4.8994 |
4.6217 |
3.4290 |
1.1066 |
2.1983 |
2.5110 |
4.8208 |
5.9748 |
5.5701 |
3.7522 |
1.7838 |
| 2.5509 |
3.1139 |
2.5460 |
| H16 |
2.8185 |
3.2089 |
4.3884 |
5.0974 |
4.8646 |
3.8331 |
2.2089 |
1.1053 |
3.0807 |
5.0319 |
6.0996 |
5.7555 |
4.1573 |
3.1139 |
2.5509 |
| 1.7881 |
1.7952 |
| H17 |
2.8185 |
3.8331 |
4.8646 |
5.0974 |
4.3884 |
3.2089 |
2.2089 |
1.1053 |
4.1573 |
5.7555 |
6.0996 |
5.0319 |
3.0807 |
2.5509 |
3.1139 |
1.7881 |
| 1.7952 |
| H18 |
3.5308 |
4.3773 |
5.6849 |
6.2410 |
5.6849 |
4.3773 |
2.2221 |
1.1055 |
4.2937 |
6.4555 |
7.3068 |
6.4555 |
4.2937 |
2.5460 |
2.5460 |
1.7952 |
1.7952 |
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Maximum atom distance is 7.3068Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.857 |
|
C1 |
C6 |
C5 |
120.857 |
|
C1 |
C7 |
C8 |
111.647 |
|
C2 |
C1 |
C6 |
118.543 |
|
C2 |
C1 |
C7 |
120.718 |
|
C2 |
C3 |
C4 |
120.062 |
|
C3 |
C4 |
C5 |
119.618 |
|
C4 |
C5 |
C6 |
120.062 |
|
C6 |
C1 |
C7 |
120.718 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.292 |
|
C1 |
C6 |
H13 |
119.292 |
|
C1 |
C7 |
H14 |
109.543 |
|
C1 |
C7 |
H15 |
109.543 |
|
C2 |
C3 |
H10 |
119.918 |
|
C3 |
C2 |
H9 |
119.851 |
|
C3 |
C4 |
H11 |
120.191 |
|
C4 |
C3 |
H10 |
120.020 |
|
C4 |
C5 |
H12 |
120.020 |
|
C5 |
C4 |
H11 |
120.191 |
|
C5 |
C6 |
H13 |
119.851 |
|
C6 |
C5 |
H12 |
119.918 |
|
C7 |
C8 |
H16 |
110.191 |
|
C7 |
C8 |
H17 |
110.191 |
|
C7 |
C8 |
H18 |
111.210 |
|
C8 |
C7 |
H14 |
109.297 |
|
C8 |
C7 |
H15 |
109.297 |
|
H14 |
C7 |
H15 |
107.416 |
|
H16 |
C8 |
H17 |
107.981 |
|
H16 |
C8 |
H18 |
108.592 |
|
H17 |
C8 |
H18 |
108.592 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.