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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
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2399 |
0.5056 |
0.0000 |
|
0.0483 |
-0.2349 |
0.5056 |
| C2 |
-0.2415 |
-0.2215 |
1.2228 |
|
1.2463 |
0.0097 |
-0.2215 |
| C3 |
-0.2415 |
-1.6386 |
1.2248 |
|
1.2484 |
0.0101 |
-1.6386 |
| C4 |
-0.2409 |
-2.3532 |
0.0000 |
|
0.0485 |
-0.2359 |
-2.3532 |
| C5 |
-0.2415 |
-1.6386 |
-1.2248 |
|
-1.1511 |
-0.4832 |
-1.6386 |
| C6 |
-0.2415 |
-0.2215 |
-1.2228 |
|
-1.1491 |
-0.4828 |
-0.2215 |
| C7 |
-0.1927 |
2.0318 |
0.0000 |
|
0.0388 |
-0.1888 |
2.0318 |
| C8 |
1.2664 |
2.5703 |
0.0000 |
|
-0.2550 |
1.2405 |
2.5703 |
| H9 |
-0.2467 |
0.3224 |
2.1734 |
|
2.1786 |
0.1960 |
0.3224 |
| H10 |
-0.2461 |
-2.1813 |
2.1758 |
|
2.1808 |
0.1971 |
-2.1813 |
| H11 |
-0.2434 |
-3.4477 |
0.0000 |
|
0.0490 |
-0.2384 |
-3.4477 |
| H12 |
-0.2461 |
-2.1813 |
-2.1758 |
|
-2.0816 |
-0.6793 |
-2.1813 |
| H13 |
-0.2467 |
0.3224 |
-2.1734 |
|
-2.0792 |
-0.6794 |
0.3224 |
| H14 |
-0.7221 |
2.4230 |
-0.8864 |
|
-0.7228 |
-0.8858 |
2.4230 |
| H15 |
-0.7221 |
2.4230 |
0.8864 |
|
1.0136 |
-0.5288 |
2.4230 |
| H16 |
1.8157 |
2.2190 |
0.8911 |
|
0.5072 |
1.9580 |
2.2190 |
| H17 |
1.8157 |
2.2190 |
-0.8911 |
|
-1.2385 |
1.5991 |
2.2190 |
| H18 |
1.2793 |
3.6756 |
0.0000 |
|
-0.2576 |
1.2531 |
3.6756 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4226 |
2.4694 |
2.8588 |
2.4694 |
1.4226 |
1.5269 |
2.5558 |
2.1811 |
3.4574 |
3.9534 |
3.4574 |
2.1811 |
2.1667 |
2.1667 |
2.8205 |
2.8205 |
3.5152 |
| C2 |
1.4226 |
|
1.4172 |
2.4575 |
2.8283 |
2.4455 |
2.5641 |
3.4005 |
1.0952 |
2.1792 |
3.4502 |
3.9231 |
3.4395 |
3.4166 |
2.7088 |
3.2091 |
3.8284 |
4.3583 |
| C3 |
2.4694 |
1.4172 |
|
1.4180 |
2.4497 |
2.8283 |
3.8697 |
4.6357 |
2.1784 |
1.0949 |
2.1847 |
3.4436 |
3.9235 |
4.6027 |
4.1040 |
4.3846 |
4.8571 |
5.6616 |
| C4 |
2.8588 |
2.4575 |
1.4180 |
|
1.4180 |
2.4575 |
4.3852 |
5.1491 |
3.4471 |
2.1826 |
1.0945 |
2.1826 |
3.4471 |
4.8816 |
4.8816 |
5.0921 |
5.0921 |
6.2175 |
| C5 |
2.4694 |
2.8283 |
2.4497 |
1.4180 |
|
1.4172 |
3.8697 |
4.6357 |
3.9235 |
3.4436 |
2.1847 |
1.0949 |
2.1784 |
4.1040 |
4.6027 |
4.8571 |
4.3846 |
5.6616 |
| C6 |
1.4226 |
2.4455 |
2.8283 |
2.4575 |
1.4172 |
| 2.5641 |
3.4005 |
3.4395 |
3.9231 |
3.4502 |
2.1792 |
1.0952 |
2.7088 |
3.4166 |
3.8284 |
3.2091 |
4.3583 |
| C7 |
1.5269 |
2.5641 |
3.8697 |
4.3852 |
3.8697 |
2.5641 |
|
1.5553 |
2.7656 |
4.7420 |
5.4797 |
4.7420 |
2.7656 |
1.1041 |
1.1041 |
2.2052 |
2.2052 |
2.2066 |
| C8 |
2.5558 |
3.4005 |
4.6357 |
5.1491 |
4.6357 |
3.4005 |
1.5553 |
| 3.4737 |
5.4406 |
6.2046 |
5.4406 |
3.4737 |
2.1821 |
2.1821 |
1.1042 |
1.1042 |
1.1053 |
| H9 |
2.1811 |
1.0952 |
2.1784 |
3.4471 |
3.9235 |
3.4395 |
2.7656 |
3.4737 |
| 2.5037 |
4.3517 |
5.0184 |
4.3468 |
3.7418 |
2.5090 |
3.0815 |
4.1524 |
4.2775 |
| H10 |
3.4574 |
2.1792 |
1.0949 |
2.1826 |
3.4436 |
3.9231 |
4.7420 |
5.4406 |
2.5037 |
| 2.5175 |
4.3516 |
5.0184 |
5.5500 |
4.8051 |
5.0264 |
5.7463 |
6.4315 |
| H11 |
3.9534 |
3.4502 |
2.1847 |
1.0945 |
2.1847 |
3.4502 |
5.4797 |
6.2046 |
4.3517 |
2.5175 |
| 2.5175 |
4.3517 |
5.9566 |
5.9566 |
6.0948 |
6.0948 |
7.2843 |
| H12 |
3.4574 |
3.9231 |
3.4436 |
2.1826 |
1.0949 |
2.1792 |
4.7420 |
5.4406 |
5.0184 |
4.3516 |
2.5175 |
| 2.5037 |
4.8051 |
5.5500 |
5.7463 |
5.0264 |
6.4315 |
| H13 |
2.1811 |
3.4395 |
3.9235 |
3.4471 |
2.1784 |
1.0952 |
2.7656 |
3.4737 |
4.3468 |
5.0184 |
4.3517 |
2.5037 |
| 2.5090 |
3.7418 |
4.1524 |
3.0815 |
4.2775 |
| H14 |
2.1667 |
3.4166 |
4.6027 |
4.8816 |
4.1040 |
2.7088 |
1.1041 |
2.1821 |
3.7418 |
5.5500 |
5.9566 |
4.8051 |
2.5090 |
| 1.7728 |
3.1051 |
2.5460 |
2.5220 |
| H15 |
2.1667 |
2.7088 |
4.1040 |
4.8816 |
4.6027 |
3.4166 |
1.1041 |
2.1821 |
2.5090 |
4.8051 |
5.9566 |
5.5500 |
3.7418 |
1.7728 |
| 2.5460 |
3.1051 |
2.5220 |
| H16 |
2.8205 |
3.2091 |
4.3846 |
5.0921 |
4.8571 |
3.8284 |
2.2052 |
1.1042 |
3.0815 |
5.0264 |
6.0948 |
5.7463 |
4.1524 |
3.1051 |
2.5460 |
| 1.7822 |
1.7898 |
| H17 |
2.8205 |
3.8284 |
4.8571 |
5.0921 |
4.3846 |
3.2091 |
2.2052 |
1.1042 |
4.1524 |
5.7463 |
6.0948 |
5.0264 |
3.0815 |
2.5460 |
3.1051 |
1.7822 |
| 1.7898 |
| H18 |
3.5152 |
4.3583 |
5.6616 |
6.2175 |
5.6616 |
4.3583 |
2.2066 |
1.1053 |
4.2775 |
6.4315 |
7.2843 |
6.4315 |
4.2775 |
2.5220 |
2.5220 |
1.7898 |
1.7898 |
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Maximum atom distance is 7.2843Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.820 |
|
C1 |
C6 |
C5 |
120.820 |
|
C1 |
C7 |
C8 |
112.029 |
|
C2 |
C1 |
C6 |
118.526 |
|
C2 |
C1 |
C7 |
120.723 |
|
C2 |
C3 |
C4 |
120.176 |
|
C3 |
C4 |
C5 |
119.481 |
|
C4 |
C5 |
C6 |
120.176 |
|
C6 |
C1 |
C7 |
120.723 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.489 |
|
C1 |
C6 |
H13 |
119.489 |
|
C1 |
C7 |
H14 |
109.840 |
|
C1 |
C7 |
H15 |
109.840 |
|
C2 |
C3 |
H10 |
119.794 |
|
C3 |
C2 |
H9 |
119.690 |
|
C3 |
C4 |
H11 |
120.259 |
|
C4 |
C3 |
H10 |
120.029 |
|
C4 |
C5 |
H12 |
120.029 |
|
C5 |
C4 |
H11 |
120.259 |
|
C5 |
C6 |
H13 |
119.690 |
|
C6 |
C5 |
H12 |
119.794 |
|
C7 |
C8 |
H16 |
110.888 |
|
C7 |
C8 |
H17 |
110.888 |
|
C7 |
C8 |
H18 |
110.929 |
|
C8 |
C7 |
H14 |
109.093 |
|
C8 |
C7 |
H15 |
109.093 |
|
H14 |
C7 |
H15 |
106.801 |
|
H16 |
C8 |
H17 |
107.613 |
|
H16 |
C8 |
H18 |
108.198 |
|
H17 |
C8 |
H18 |
108.198 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.