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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2297 |
0.4834 |
0.0000 |
|
0.4287 |
0.0000 |
-0.3204 |
| C2 |
-0.2312 |
-0.2304 |
1.1926 |
|
-0.2714 |
1.1926 |
-0.1814 |
| C3 |
-0.2312 |
-1.6153 |
1.1955 |
|
-1.6292 |
1.1955 |
0.0911 |
| C4 |
-0.2306 |
-2.3139 |
0.0000 |
|
-2.3140 |
0.0000 |
0.2292 |
| C5 |
-0.2312 |
-1.6153 |
-1.1955 |
|
-1.6292 |
-1.1955 |
0.0911 |
| C6 |
-0.2312 |
-0.2304 |
-1.1926 |
|
-0.2714 |
-1.1926 |
-0.1814 |
| C7 |
-0.1967 |
1.9966 |
0.0000 |
|
1.9189 |
0.0000 |
-0.5858 |
| C8 |
1.2273 |
2.5628 |
0.0000 |
|
2.7542 |
0.0000 |
0.6991 |
| H9 |
-0.2371 |
0.3007 |
2.1292 |
|
0.2482 |
2.1292 |
-0.2917 |
| H10 |
-0.2357 |
-2.1474 |
2.1304 |
|
-2.1518 |
2.1304 |
0.1914 |
| H11 |
-0.2337 |
-3.3893 |
0.0000 |
|
-3.3690 |
0.0000 |
0.4377 |
| H12 |
-0.2357 |
-2.1474 |
-2.1304 |
|
-2.1518 |
-2.1304 |
0.1914 |
| H13 |
-0.2371 |
0.3007 |
-2.1292 |
|
0.2482 |
-2.1292 |
-0.2917 |
| H14 |
-0.7309 |
2.3691 |
-0.8686 |
|
2.1790 |
-0.8686 |
-1.1828 |
| H15 |
-0.7309 |
2.3691 |
0.8686 |
|
2.1790 |
0.8686 |
-1.1828 |
| H16 |
1.7783 |
2.2358 |
0.8755 |
|
2.5420 |
0.8755 |
1.3036 |
| H17 |
1.7783 |
2.2358 |
-0.8755 |
|
2.5420 |
-0.8755 |
1.3036 |
| H18 |
1.2123 |
3.6483 |
0.0000 |
|
3.8156 |
0.0000 |
0.4708 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3899 |
2.4153 |
2.7973 |
2.4153 |
1.3899 |
1.5136 |
2.5391 |
2.1371 |
3.3852 |
3.8726 |
3.3852 |
2.1371 |
2.1358 |
2.1358 |
2.8053 |
2.8053 |
3.4780 |
| C2 |
1.3899 |
|
1.3848 |
2.4006 |
2.7605 |
2.3852 |
2.5265 |
3.3692 |
1.0768 |
2.1340 |
3.3765 |
3.8363 |
3.3640 |
3.3550 |
2.6669 |
3.1970 |
3.7944 |
4.3071 |
| C3 |
2.4153 |
1.3848 |
|
1.3846 |
2.3909 |
2.7605 |
3.8048 |
4.5839 |
2.1314 |
1.0758 |
2.1392 |
3.3682 |
3.8373 |
4.5151 |
4.0289 |
4.3556 |
4.8122 |
5.5874 |
| C4 |
2.7973 |
2.4006 |
1.3846 |
|
1.3846 |
2.4006 |
4.3107 |
5.0899 |
3.3719 |
2.1369 |
1.0754 |
2.1369 |
3.3719 |
4.7891 |
4.7891 |
5.0499 |
5.0499 |
6.1344 |
| C5 |
2.4153 |
2.7605 |
2.3909 |
1.3846 |
|
1.3848 |
3.8048 |
4.5839 |
3.8373 |
3.3682 |
2.1392 |
1.0758 |
2.1314 |
4.0289 |
4.5151 |
4.8122 |
4.3556 |
5.5874 |
| C6 |
1.3899 |
2.3852 |
2.7605 |
2.4006 |
1.3848 |
| 2.5265 |
3.3692 |
3.3640 |
3.8363 |
3.3765 |
2.1340 |
1.0768 |
2.6669 |
3.3550 |
3.7944 |
3.1970 |
4.3071 |
| C7 |
1.5136 |
2.5265 |
3.8048 |
4.3107 |
3.8048 |
2.5265 |
|
1.5325 |
2.7224 |
4.6597 |
5.3860 |
4.6597 |
2.7224 |
1.0856 |
1.0856 |
2.1735 |
2.1735 |
2.1711 |
| C8 |
2.5391 |
3.3692 |
4.5839 |
5.0899 |
4.5839 |
3.3692 |
1.5325 |
| 3.4344 |
5.3725 |
6.1287 |
5.3725 |
3.4344 |
2.1509 |
2.1509 |
1.0849 |
1.0849 |
1.0857 |
| H9 |
2.1371 |
1.0768 |
2.1314 |
3.3719 |
3.8373 |
3.3640 |
2.7224 |
3.4344 |
| 2.4481 |
4.2602 |
4.9130 |
4.2584 |
3.6755 |
2.4721 |
3.0623 |
4.1030 |
4.2239 |
| H10 |
3.3852 |
2.1340 |
1.0758 |
2.1369 |
3.3682 |
3.8363 |
4.6597 |
5.3725 |
2.4481 |
| 2.4660 |
4.2608 |
4.9130 |
5.4441 |
4.7155 |
4.9842 |
5.6836 |
6.3424 |
| H11 |
3.8726 |
3.3765 |
2.1392 |
1.0754 |
2.1392 |
3.3765 |
5.3860 |
6.1287 |
4.2602 |
2.4660 |
| 2.4660 |
4.2602 |
5.8447 |
5.8447 |
6.0379 |
6.0379 |
7.1846 |
| H12 |
3.3852 |
3.8363 |
3.3682 |
2.1369 |
1.0758 |
2.1340 |
4.6597 |
5.3725 |
4.9130 |
4.2608 |
2.4660 |
| 2.4481 |
4.7155 |
5.4441 |
5.6836 |
4.9842 |
6.3424 |
| H13 |
2.1371 |
3.3640 |
3.8373 |
3.3719 |
2.1314 |
1.0768 |
2.7224 |
3.4344 |
4.2584 |
4.9130 |
4.2602 |
2.4481 |
| 2.4721 |
3.6755 |
4.1030 |
3.0623 |
4.2239 |
| H14 |
2.1358 |
3.3550 |
4.5151 |
4.7891 |
4.0289 |
2.6669 |
1.0856 |
2.1509 |
3.6755 |
5.4441 |
5.8447 |
4.7155 |
2.4721 |
| 1.7372 |
3.0587 |
2.5127 |
2.4833 |
| H15 |
2.1358 |
2.6669 |
4.0289 |
4.7891 |
4.5151 |
3.3550 |
1.0856 |
2.1509 |
2.4721 |
4.7155 |
5.8447 |
5.4441 |
3.6755 |
1.7372 |
| 2.5127 |
3.0587 |
2.4833 |
| H16 |
2.8053 |
3.1970 |
4.3556 |
5.0499 |
4.8122 |
3.7944 |
2.1735 |
1.0849 |
3.0623 |
4.9842 |
6.0379 |
5.6836 |
4.1030 |
3.0587 |
2.5127 |
| 1.7510 |
1.7556 |
| H17 |
2.8053 |
3.7944 |
4.8122 |
5.0499 |
4.3556 |
3.1970 |
2.1735 |
1.0849 |
4.1030 |
5.6836 |
6.0379 |
4.9842 |
3.0623 |
2.5127 |
3.0587 |
1.7510 |
| 1.7556 |
| H18 |
3.4780 |
4.3071 |
5.5874 |
6.1344 |
5.5874 |
4.3071 |
2.1711 |
1.0857 |
4.2239 |
6.3424 |
7.1846 |
6.3424 |
4.2239 |
2.4833 |
2.4833 |
1.7556 |
1.7556 |
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Maximum atom distance is 7.1846Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.022 |
|
C1 |
C6 |
C5 |
121.022 |
|
C1 |
C7 |
C8 |
112.930 |
|
C2 |
C1 |
C6 |
118.195 |
|
C2 |
C1 |
C7 |
120.896 |
|
C2 |
C3 |
C4 |
120.182 |
|
C3 |
C4 |
C5 |
119.397 |
|
C4 |
C5 |
C6 |
120.182 |
|
C6 |
C1 |
C7 |
120.896 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.541 |
|
C1 |
C6 |
H13 |
119.541 |
|
C1 |
C7 |
H14 |
109.411 |
|
C1 |
C7 |
H15 |
109.411 |
|
C2 |
C3 |
H10 |
119.763 |
|
C3 |
C2 |
H9 |
119.437 |
|
C3 |
C4 |
H11 |
120.302 |
|
C4 |
C3 |
H10 |
120.054 |
|
C4 |
C5 |
H12 |
120.054 |
|
C5 |
C4 |
H11 |
120.302 |
|
C5 |
C6 |
H13 |
119.437 |
|
C6 |
C5 |
H12 |
119.763 |
|
C7 |
C8 |
H16 |
111.134 |
|
C7 |
C8 |
H17 |
111.134 |
|
C7 |
C8 |
H18 |
110.890 |
|
C8 |
C7 |
H14 |
109.295 |
|
C8 |
C7 |
H15 |
109.295 |
|
H14 |
C7 |
H15 |
106.281 |
|
H16 |
C8 |
H17 |
107.608 |
|
H16 |
C8 |
H18 |
107.963 |
|
H17 |
C8 |
H18 |
107.963 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.