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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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2340 |
0.4941 |
0.0000 |
|
0.0469 |
-0.2293 |
0.4941 |
| C2 |
-0.2350 |
-0.2235 |
1.1990 |
|
1.2218 |
0.0100 |
-0.2235 |
| C3 |
-0.2350 |
-1.6155 |
1.2021 |
|
1.2248 |
0.0107 |
-1.6155 |
| C4 |
-0.2342 |
-2.3173 |
0.0000 |
|
0.0469 |
-0.2295 |
-2.3173 |
| C5 |
-0.2350 |
-1.6155 |
-1.2021 |
|
-1.1306 |
-0.4710 |
-1.6155 |
| C6 |
-0.2350 |
-0.2235 |
-1.1990 |
|
-1.1276 |
-0.4704 |
-0.2235 |
| C7 |
-0.1897 |
1.9995 |
0.0000 |
|
0.0380 |
-0.1859 |
1.9995 |
| C8 |
1.2369 |
2.5462 |
0.0000 |
|
-0.2478 |
1.2118 |
2.5462 |
| H9 |
-0.2409 |
0.3192 |
2.1467 |
|
2.1514 |
0.1941 |
0.3192 |
| H10 |
-0.2403 |
-2.1553 |
2.1500 |
|
2.1546 |
0.1954 |
-2.1553 |
| H11 |
-0.2381 |
-3.4077 |
0.0000 |
|
0.0477 |
-0.2332 |
-3.4077 |
| H12 |
-0.2403 |
-2.1553 |
-2.1500 |
|
-2.0583 |
-0.6662 |
-2.1553 |
| H13 |
-0.2409 |
0.3192 |
-2.1467 |
|
-2.0549 |
-0.6661 |
0.3192 |
| H14 |
-0.7270 |
2.3799 |
-0.8818 |
|
-0.7182 |
-0.8890 |
2.3799 |
| H15 |
-0.7270 |
2.3799 |
0.8818 |
|
1.0096 |
-0.5356 |
2.3799 |
| H16 |
1.7898 |
2.2037 |
0.8864 |
|
0.5098 |
1.9311 |
2.2037 |
| H17 |
1.7898 |
2.2037 |
-0.8864 |
|
-1.2271 |
1.5759 |
2.2037 |
| H18 |
1.2400 |
3.6456 |
0.0000 |
|
-0.2485 |
1.2149 |
3.6456 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3974 |
2.4280 |
2.8114 |
2.4280 |
1.3974 |
1.5061 |
2.5248 |
2.1538 |
3.4121 |
3.9019 |
3.4121 |
2.1538 |
2.1393 |
2.1393 |
2.7936 |
2.7936 |
3.4791 |
| C2 |
1.3974 |
|
1.3919 |
2.4128 |
2.7754 |
2.3980 |
2.5262 |
3.3579 |
1.0921 |
2.1532 |
3.4024 |
3.8662 |
3.3894 |
3.3689 |
2.6685 |
3.1763 |
3.7869 |
4.3108 |
| C3 |
2.4280 |
1.3919 |
|
1.3920 |
2.4042 |
2.7754 |
3.8099 |
4.5750 |
2.1529 |
1.0909 |
2.1581 |
3.3953 |
3.8674 |
4.5329 |
4.0383 |
4.3342 |
4.8008 |
5.5945 |
| C4 |
2.8114 |
2.4128 |
1.3920 |
|
1.3920 |
2.4128 |
4.3171 |
5.0811 |
3.3999 |
2.1561 |
1.0904 |
2.1561 |
3.3999 |
4.8046 |
4.8046 |
5.0321 |
5.0321 |
6.1424 |
| C5 |
2.4280 |
2.7754 |
2.4042 |
1.3920 |
|
1.3919 |
3.8099 |
4.5750 |
3.8674 |
3.3953 |
2.1581 |
1.0909 |
2.1529 |
4.0383 |
4.5329 |
4.8008 |
4.3342 |
5.5945 |
| C6 |
1.3974 |
2.3980 |
2.7754 |
2.4128 |
1.3919 |
| 2.5262 |
3.3579 |
3.3894 |
3.8662 |
3.4024 |
2.1532 |
1.0921 |
2.6685 |
3.3689 |
3.7869 |
3.1763 |
4.3108 |
| C7 |
1.5061 |
2.5262 |
3.8099 |
4.3171 |
3.8099 |
2.5262 |
|
1.5277 |
2.7266 |
4.6785 |
5.4075 |
4.6785 |
2.7266 |
1.1004 |
1.1004 |
2.1785 |
2.1785 |
2.1803 |
| C8 |
2.5248 |
3.3579 |
4.5750 |
5.0811 |
4.5750 |
3.3579 |
1.5277 |
| 3.4281 |
5.3767 |
6.1339 |
5.3767 |
3.4281 |
2.1592 |
2.1592 |
1.0994 |
1.0994 |
1.0994 |
| H9 |
2.1538 |
1.0921 |
2.1529 |
3.3999 |
3.8674 |
3.3894 |
2.7266 |
3.4281 |
| 2.4745 |
4.3009 |
4.9583 |
4.2933 |
3.6952 |
2.4663 |
3.0436 |
4.1079 |
4.2268 |
| H10 |
3.4121 |
2.1532 |
1.0909 |
2.1561 |
3.3953 |
3.8662 |
4.6785 |
5.3767 |
2.4745 |
| 2.4882 |
4.3001 |
4.9583 |
5.4770 |
4.7343 |
4.9718 |
5.6871 |
6.3612 |
| H11 |
3.9019 |
3.4024 |
2.1581 |
1.0904 |
2.1581 |
3.4024 |
5.4075 |
6.1339 |
4.3009 |
2.4882 |
| 2.4882 |
4.3009 |
5.8748 |
5.8748 |
6.0321 |
6.0321 |
7.2065 |
| H12 |
3.4121 |
3.8662 |
3.3953 |
2.1561 |
1.0909 |
2.1532 |
4.6785 |
5.3767 |
4.9583 |
4.3001 |
2.4882 |
| 2.4745 |
4.7343 |
5.4770 |
5.6871 |
4.9718 |
6.3612 |
| H13 |
2.1538 |
3.3894 |
3.8674 |
3.3999 |
2.1529 |
1.0921 |
2.7266 |
3.4281 |
4.2933 |
4.9583 |
4.3009 |
2.4745 |
| 2.4663 |
3.6952 |
4.1079 |
3.0436 |
4.2268 |
| H14 |
2.1393 |
3.3689 |
4.5329 |
4.8046 |
4.0383 |
2.6685 |
1.1004 |
2.1592 |
3.6952 |
5.4770 |
5.8748 |
4.7343 |
2.4663 |
| 1.7635 |
3.0809 |
2.5230 |
2.4998 |
| H15 |
2.1393 |
2.6685 |
4.0383 |
4.8046 |
4.5329 |
3.3689 |
1.1004 |
2.1592 |
2.4663 |
4.7343 |
5.8748 |
5.4770 |
3.6952 |
1.7635 |
| 2.5230 |
3.0809 |
2.4998 |
| H16 |
2.7936 |
3.1763 |
4.3342 |
5.0321 |
4.8008 |
3.7869 |
2.1785 |
1.0994 |
3.0436 |
4.9718 |
6.0321 |
5.6871 |
4.1079 |
3.0809 |
2.5230 |
| 1.7728 |
1.7796 |
| H17 |
2.7936 |
3.7869 |
4.8008 |
5.0321 |
4.3342 |
3.1763 |
2.1785 |
1.0994 |
4.1079 |
5.6871 |
6.0321 |
4.9718 |
3.0436 |
2.5230 |
3.0809 |
1.7728 |
| 1.7796 |
| H18 |
3.4791 |
4.3108 |
5.5945 |
6.1424 |
5.5945 |
4.3108 |
2.1803 |
1.0994 |
4.2268 |
6.3612 |
7.2065 |
6.3612 |
4.2268 |
2.4998 |
2.4998 |
1.7796 |
1.7796 |
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Maximum atom distance is 7.2065Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.029 |
|
C1 |
C6 |
C5 |
121.029 |
|
C1 |
C7 |
C8 |
112.652 |
|
C2 |
C1 |
C6 |
118.194 |
|
C2 |
C1 |
C7 |
120.889 |
|
C2 |
C3 |
C4 |
120.152 |
|
C3 |
C4 |
C5 |
119.443 |
|
C4 |
C5 |
C6 |
120.152 |
|
C6 |
C1 |
C7 |
120.889 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.297 |
|
C1 |
C6 |
H13 |
119.297 |
|
C1 |
C7 |
H14 |
109.337 |
|
C1 |
C7 |
H15 |
109.337 |
|
C2 |
C3 |
H10 |
119.788 |
|
C3 |
C2 |
H9 |
119.673 |
|
C3 |
C4 |
H11 |
120.278 |
|
C4 |
C3 |
H10 |
120.059 |
|
C4 |
C5 |
H12 |
120.059 |
|
C5 |
C4 |
H11 |
120.278 |
|
C5 |
C6 |
H13 |
119.673 |
|
C6 |
C5 |
H12 |
119.788 |
|
C7 |
C8 |
H16 |
110.987 |
|
C7 |
C8 |
H17 |
110.987 |
|
C7 |
C8 |
H18 |
111.129 |
|
C8 |
C7 |
H14 |
109.408 |
|
C8 |
C7 |
H15 |
109.408 |
|
H14 |
C7 |
H15 |
106.510 |
|
H16 |
C8 |
H17 |
107.461 |
|
H16 |
C8 |
H18 |
108.064 |
|
H17 |
C8 |
H18 |
108.064 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.