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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=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2385 |
0.4948 |
0.0000 |
|
0.0480 |
-0.2336 |
0.4948 |
| C2 |
-0.2360 |
-0.2310 |
1.2222 |
|
1.2447 |
0.0148 |
-0.2310 |
| C3 |
-0.2360 |
-1.6458 |
1.2240 |
|
1.2464 |
0.0152 |
-1.6458 |
| C4 |
-0.2356 |
-2.3571 |
0.0000 |
|
0.0474 |
-0.2307 |
-2.3571 |
| C5 |
-0.2360 |
-1.6458 |
-1.2240 |
|
-1.1514 |
-0.4776 |
-1.6458 |
| C6 |
-0.2360 |
-0.2310 |
-1.2222 |
|
-1.1497 |
-0.4772 |
-0.2310 |
| C7 |
-0.2053 |
2.0429 |
0.0000 |
|
0.0413 |
-0.2011 |
2.0429 |
| C8 |
1.2573 |
2.5982 |
0.0000 |
|
-0.2531 |
1.2315 |
2.5982 |
| H9 |
-0.2395 |
0.3167 |
2.1778 |
|
2.1815 |
0.2038 |
0.3167 |
| H10 |
-0.2378 |
-2.1931 |
2.1792 |
|
2.1825 |
0.2057 |
-2.1931 |
| H11 |
-0.2371 |
-3.4578 |
0.0000 |
|
0.0477 |
-0.2322 |
-3.4578 |
| H12 |
-0.2378 |
-2.1931 |
-2.1792 |
|
-2.0868 |
-0.6715 |
-2.1931 |
| H13 |
-0.2395 |
0.3167 |
-2.1778 |
|
-2.0851 |
-0.6729 |
0.3167 |
| H14 |
-0.7356 |
2.4245 |
-0.8935 |
|
-0.7271 |
-0.9003 |
2.4245 |
| H15 |
-0.7356 |
2.4245 |
0.8935 |
|
1.0232 |
-0.5407 |
2.4245 |
| H16 |
1.8044 |
2.2539 |
0.8943 |
|
0.5128 |
1.9475 |
2.2539 |
| H17 |
1.8044 |
2.2539 |
-0.8943 |
|
-1.2392 |
1.5875 |
2.2539 |
| H18 |
1.2509 |
3.7021 |
0.0000 |
|
-0.2518 |
1.2253 |
3.7021 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4215 |
2.4659 |
2.8519 |
2.4659 |
1.4215 |
1.5484 |
2.5810 |
2.1851 |
3.4603 |
3.9526 |
3.4603 |
2.1851 |
2.1838 |
2.1838 |
2.8403 |
2.8403 |
3.5362 |
| C2 |
1.4215 |
|
1.4149 |
2.4524 |
2.8259 |
2.4444 |
2.5817 |
3.4246 |
1.1014 |
2.1830 |
3.4505 |
3.9268 |
3.4439 |
3.4318 |
2.7220 |
3.2319 |
3.8493 |
4.3788 |
| C3 |
2.4659 |
1.4149 |
|
1.4156 |
2.4479 |
2.8259 |
3.8866 |
4.6626 |
2.1821 |
1.1009 |
2.1866 |
3.4469 |
3.9273 |
4.6153 |
4.1142 |
4.4136 |
4.8845 |
5.6842 |
| C4 |
2.8519 |
2.4524 |
1.4156 |
|
1.4156 |
2.4524 |
4.4000 |
5.1752 |
3.4485 |
2.1854 |
1.1007 |
2.1854 |
3.4485 |
4.8900 |
4.8900 |
5.1207 |
5.1207 |
6.2388 |
| C5 |
2.4659 |
2.8259 |
2.4479 |
1.4156 |
|
1.4149 |
3.8866 |
4.6626 |
3.9273 |
3.4469 |
2.1866 |
1.1009 |
2.1821 |
4.1142 |
4.6153 |
4.8845 |
4.4136 |
5.6842 |
| C6 |
1.4215 |
2.4444 |
2.8259 |
2.4524 |
1.4149 |
| 2.5817 |
3.4246 |
3.4439 |
3.9268 |
3.4505 |
2.1830 |
1.1014 |
2.7220 |
3.4318 |
3.8493 |
3.2319 |
4.3788 |
| C7 |
1.5484 |
2.5817 |
3.8866 |
4.4000 |
3.8866 |
2.5817 |
|
1.5645 |
2.7792 |
4.7637 |
5.5007 |
4.7637 |
2.7792 |
1.1068 |
1.1068 |
2.2098 |
2.2098 |
2.2076 |
| C8 |
2.5810 |
3.4246 |
4.6626 |
5.1752 |
4.6626 |
3.4246 |
1.5645 |
| 3.4912 |
5.4718 |
6.2376 |
5.4718 |
3.4912 |
2.1908 |
2.1908 |
1.1035 |
1.1035 |
1.1039 |
| H9 |
2.1851 |
1.1014 |
2.1821 |
3.4485 |
3.9273 |
3.4439 |
2.7792 |
3.4912 |
| 2.5097 |
4.3577 |
5.0282 |
4.3557 |
3.7579 |
2.5177 |
3.0948 |
4.1675 |
4.2925 |
| H10 |
3.4603 |
2.1830 |
1.1009 |
2.1854 |
3.4469 |
3.9268 |
4.7637 |
5.4718 |
2.5097 |
| 2.5196 |
4.3584 |
5.0282 |
5.5688 |
4.8190 |
5.0593 |
5.7786 |
6.4590 |
| H11 |
3.9526 |
3.4505 |
2.1866 |
1.1007 |
2.1866 |
3.4505 |
5.5007 |
6.2376 |
4.3577 |
2.5196 |
| 2.5196 |
4.3577 |
5.9706 |
5.9706 |
6.1311 |
6.1311 |
7.3129 |
| H12 |
3.4603 |
3.9268 |
3.4469 |
2.1854 |
1.1009 |
2.1830 |
4.7637 |
5.4718 |
5.0282 |
4.3584 |
2.5196 |
| 2.5097 |
4.8190 |
5.5688 |
5.7786 |
5.0593 |
6.4590 |
| H13 |
2.1851 |
3.4439 |
3.9273 |
3.4485 |
2.1821 |
1.1014 |
2.7792 |
3.4912 |
4.3557 |
5.0282 |
4.3577 |
2.5097 |
| 2.5177 |
3.7579 |
4.1675 |
3.0948 |
4.2925 |
| H14 |
2.1838 |
3.4318 |
4.6153 |
4.8900 |
4.1142 |
2.7220 |
1.1068 |
2.1908 |
3.7579 |
5.5688 |
5.9706 |
4.8190 |
2.5177 |
| 1.7869 |
3.1107 |
2.5457 |
2.5252 |
| H15 |
2.1838 |
2.7220 |
4.1142 |
4.8900 |
4.6153 |
3.4318 |
1.1068 |
2.1908 |
2.5177 |
4.8190 |
5.9706 |
5.5688 |
3.7579 |
1.7869 |
| 2.5457 |
3.1107 |
2.5252 |
| H16 |
2.8403 |
3.2319 |
4.4136 |
5.1207 |
4.8845 |
3.8493 |
2.2098 |
1.1035 |
3.0948 |
5.0593 |
6.1311 |
5.7786 |
4.1675 |
3.1107 |
2.5457 |
| 1.7886 |
1.7898 |
| H17 |
2.8403 |
3.8493 |
4.8845 |
5.1207 |
4.4136 |
3.2319 |
2.2098 |
1.1035 |
4.1675 |
5.7786 |
6.1311 |
5.0593 |
3.0948 |
2.5457 |
3.1107 |
1.7886 |
| 1.7898 |
| H18 |
3.5362 |
4.3788 |
5.6842 |
6.2388 |
5.6842 |
4.3788 |
2.2076 |
1.1039 |
4.2925 |
6.4590 |
7.3129 |
6.4590 |
4.2925 |
2.5252 |
2.5252 |
1.7898 |
1.7898 |
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Maximum atom distance is 7.3129Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.774 |
|
C1 |
C6 |
C5 |
120.774 |
|
C1 |
C7 |
C8 |
112.018 |
|
C2 |
C1 |
C6 |
118.593 |
|
C2 |
C1 |
C7 |
120.693 |
|
C2 |
C3 |
C4 |
120.089 |
|
C3 |
C4 |
C5 |
119.680 |
|
C4 |
C5 |
C6 |
120.089 |
|
C6 |
C1 |
C7 |
120.693 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.480 |
|
C1 |
C6 |
H13 |
119.480 |
|
C1 |
C7 |
H14 |
109.542 |
|
C1 |
C7 |
H15 |
109.542 |
|
C2 |
C3 |
H10 |
119.877 |
|
C3 |
C2 |
H9 |
119.745 |
|
C3 |
C4 |
H11 |
120.160 |
|
C4 |
C3 |
H10 |
120.034 |
|
C4 |
C5 |
H12 |
120.034 |
|
C5 |
C4 |
H11 |
120.160 |
|
C5 |
C6 |
H13 |
119.745 |
|
C6 |
C5 |
H12 |
119.877 |
|
C7 |
C8 |
H16 |
110.658 |
|
C7 |
C8 |
H17 |
110.658 |
|
C7 |
C8 |
H18 |
110.462 |
|
C8 |
C7 |
H14 |
108.993 |
|
C8 |
C7 |
H15 |
108.993 |
|
H14 |
C7 |
H15 |
107.650 |
|
H16 |
C8 |
H17 |
108.274 |
|
H16 |
C8 |
H18 |
108.354 |
|
H17 |
C8 |
H18 |
108.354 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.