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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
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2418 |
0.4979 |
0.0000 |
|
-0.0492 |
0.2367 |
0.4979 |
| C2 |
-0.2416 |
-0.2206 |
1.2033 |
|
1.1290 |
0.4813 |
-0.2206 |
| C3 |
-0.2416 |
-1.6165 |
1.2065 |
|
1.1322 |
0.4820 |
-1.6165 |
| C4 |
-0.2409 |
-2.3198 |
0.0000 |
|
-0.0490 |
0.2359 |
-2.3198 |
| C5 |
-0.2416 |
-1.6165 |
-1.2065 |
|
-1.2305 |
-0.0089 |
-1.6165 |
| C6 |
-0.2416 |
-0.2206 |
-1.2033 |
|
-1.2273 |
-0.0082 |
-0.2206 |
| C7 |
-0.1843 |
2.0080 |
0.0000 |
|
-0.0375 |
0.1805 |
2.0080 |
| C8 |
1.2610 |
2.5361 |
0.0000 |
|
0.2565 |
-1.2346 |
2.5361 |
| H9 |
-0.2451 |
0.3219 |
2.1475 |
|
2.0528 |
0.6768 |
0.3219 |
| H10 |
-0.2463 |
-2.1557 |
2.1514 |
|
2.0563 |
0.6788 |
-2.1557 |
| H11 |
-0.2441 |
-3.4073 |
0.0000 |
|
-0.0496 |
0.2390 |
-3.4073 |
| H12 |
-0.2463 |
-2.1557 |
-2.1514 |
|
-2.1565 |
-0.1965 |
-2.1557 |
| H13 |
-0.2451 |
0.3219 |
-2.1475 |
|
-2.1525 |
-0.1969 |
0.3219 |
| H14 |
-0.7129 |
2.3947 |
-0.8807 |
|
-1.0073 |
0.5188 |
2.3947 |
| H15 |
-0.7129 |
2.3947 |
0.8807 |
|
0.7173 |
0.8771 |
2.3947 |
| H16 |
1.8029 |
2.1826 |
0.8847 |
|
1.2329 |
-1.5853 |
2.1826 |
| H17 |
1.8029 |
2.1826 |
-0.8847 |
|
-0.4994 |
-1.9452 |
2.1826 |
| H18 |
1.2810 |
3.6325 |
0.0000 |
|
0.2606 |
-1.2542 |
3.6325 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4015 |
2.4344 |
2.8178 |
2.4344 |
1.4015 |
1.5112 |
2.5323 |
2.1547 |
3.4161 |
3.9052 |
3.4161 |
2.1547 |
2.1437 |
2.1437 |
2.7931 |
2.7931 |
3.4849 |
| C2 |
1.4015 |
|
1.3959 |
2.4197 |
2.7849 |
2.4066 |
2.5334 |
3.3623 |
1.0890 |
2.1549 |
3.4063 |
3.8728 |
3.3944 |
3.3771 |
2.6769 |
3.1713 |
3.7835 |
4.3142 |
| C3 |
2.4344 |
1.3959 |
|
1.3966 |
2.4131 |
2.7849 |
3.8205 |
4.5779 |
2.1547 |
1.0879 |
2.1593 |
3.4010 |
3.8739 |
4.5462 |
4.0519 |
4.3263 |
4.7944 |
5.5969 |
| C4 |
2.8178 |
2.4197 |
1.3966 |
|
1.3966 |
2.4197 |
4.3283 |
5.0829 |
3.4045 |
2.1577 |
1.0875 |
2.1577 |
3.4045 |
4.8192 |
4.8192 |
5.0231 |
5.0231 |
6.1438 |
| C5 |
2.4344 |
2.7849 |
2.4131 |
1.3966 |
|
1.3959 |
3.8205 |
4.5779 |
3.8739 |
3.4010 |
2.1593 |
1.0879 |
2.1547 |
4.0519 |
4.5462 |
4.7944 |
4.3263 |
5.5969 |
| C6 |
1.4015 |
2.4066 |
2.7849 |
2.4197 |
1.3959 |
| 2.5334 |
3.3623 |
3.3944 |
3.8728 |
3.4063 |
2.1549 |
1.0890 |
2.6769 |
3.3771 |
3.7835 |
3.1713 |
4.3142 |
| C7 |
1.5112 |
2.5334 |
3.8205 |
4.3283 |
3.8205 |
2.5334 |
|
1.5387 |
2.7310 |
4.6871 |
5.4157 |
4.6871 |
2.7310 |
1.0975 |
1.0975 |
2.1823 |
2.1823 |
2.1877 |
| C8 |
2.5323 |
3.3623 |
4.5779 |
5.0829 |
4.5779 |
3.3623 |
1.5387 |
| 3.4326 |
5.3771 |
6.1310 |
5.3771 |
3.4326 |
2.1660 |
2.1660 |
1.0960 |
1.0960 |
1.0966 |
| H9 |
2.1547 |
1.0890 |
2.1547 |
3.4045 |
3.8739 |
3.3944 |
2.7310 |
3.4326 |
| 2.4776 |
4.3034 |
4.9618 |
4.2950 |
3.6994 |
2.4738 |
3.0416 |
4.1050 |
4.2309 |
| H10 |
3.4161 |
2.1549 |
1.0879 |
2.1577 |
3.4010 |
3.8728 |
4.6871 |
5.3771 |
2.4776 |
| 2.4890 |
4.3028 |
4.9618 |
5.4879 |
4.7474 |
4.9623 |
5.6778 |
6.3611 |
| H11 |
3.9052 |
3.4063 |
2.1593 |
1.0875 |
2.1593 |
3.4063 |
5.4157 |
6.1310 |
4.3034 |
2.4890 |
| 2.4890 |
4.3034 |
5.8871 |
5.8871 |
6.0183 |
6.0183 |
7.2031 |
| H12 |
3.4161 |
3.8728 |
3.4010 |
2.1577 |
1.0879 |
2.1549 |
4.6871 |
5.3771 |
4.9618 |
4.3028 |
2.4890 |
| 2.4776 |
4.7474 |
5.4879 |
5.6778 |
4.9623 |
6.3611 |
| H13 |
2.1547 |
3.3944 |
3.8739 |
3.4045 |
2.1547 |
1.0890 |
2.7310 |
3.4326 |
4.2950 |
4.9618 |
4.3034 |
2.4776 |
| 2.4738 |
3.6994 |
4.1050 |
3.0416 |
4.2309 |
| H14 |
2.1437 |
3.3771 |
4.5462 |
4.8192 |
4.0519 |
2.6769 |
1.0975 |
2.1660 |
3.6994 |
5.4879 |
5.8871 |
4.7474 |
2.4738 |
| 1.7614 |
3.0807 |
2.5247 |
2.5067 |
| H15 |
2.1437 |
2.6769 |
4.0519 |
4.8192 |
4.5462 |
3.3771 |
1.0975 |
2.1660 |
2.4738 |
4.7474 |
5.8871 |
5.4879 |
3.6994 |
1.7614 |
| 2.5247 |
3.0807 |
2.5067 |
| H16 |
2.7931 |
3.1713 |
4.3263 |
5.0231 |
4.7944 |
3.7835 |
2.1823 |
1.0960 |
3.0416 |
4.9623 |
6.0183 |
5.6778 |
4.1050 |
3.0807 |
2.5247 |
| 1.7694 |
1.7768 |
| H17 |
2.7931 |
3.7835 |
4.7944 |
5.0231 |
4.3263 |
3.1713 |
2.1823 |
1.0960 |
4.1050 |
5.6778 |
6.0183 |
4.9623 |
3.0416 |
2.5247 |
3.0807 |
1.7694 |
| 1.7768 |
| H18 |
3.4849 |
4.3142 |
5.5969 |
6.1438 |
5.5969 |
4.3142 |
2.1877 |
1.0966 |
4.2309 |
6.3611 |
7.2031 |
6.3611 |
4.2309 |
2.5067 |
2.5067 |
1.7768 |
1.7768 |
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Maximum atom distance is 7.2031Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.976 |
|
C1 |
C6 |
C5 |
120.976 |
|
C1 |
C7 |
C8 |
112.249 |
|
C2 |
C1 |
C6 |
118.315 |
|
C2 |
C1 |
C7 |
120.817 |
|
C2 |
C3 |
C4 |
120.106 |
|
C3 |
C4 |
C5 |
119.520 |
|
C4 |
C5 |
C6 |
120.106 |
|
C6 |
C1 |
C7 |
120.817 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.277 |
|
C1 |
C6 |
H13 |
119.277 |
|
C1 |
C7 |
H14 |
109.495 |
|
C1 |
C7 |
H15 |
109.495 |
|
C2 |
C3 |
H10 |
119.845 |
|
C3 |
C2 |
H9 |
119.746 |
|
C3 |
C4 |
H11 |
120.240 |
|
C4 |
C3 |
H10 |
120.049 |
|
C4 |
C5 |
H12 |
120.049 |
|
C5 |
C4 |
H11 |
120.240 |
|
C5 |
C6 |
H13 |
119.746 |
|
C6 |
C5 |
H12 |
119.845 |
|
C7 |
C8 |
H16 |
110.717 |
|
C7 |
C8 |
H17 |
110.717 |
|
C7 |
C8 |
H18 |
111.118 |
|
C8 |
C7 |
H14 |
109.357 |
|
C8 |
C7 |
H15 |
109.357 |
|
H14 |
C7 |
H15 |
106.733 |
|
H16 |
C8 |
H17 |
107.637 |
|
H16 |
C8 |
H18 |
108.265 |
|
H17 |
C8 |
H18 |
108.265 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.