|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
wB97X-D/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2383 |
0.4944 |
0.0000 |
|
0.0479 |
-0.2334 |
0.4944 |
| C2 |
-0.2377 |
-0.2216 |
1.2015 |
|
1.2247 |
0.0086 |
-0.2216 |
| C3 |
-0.2377 |
-1.6157 |
1.2043 |
|
1.2275 |
0.0091 |
-1.6157 |
| C4 |
-0.2379 |
-2.3183 |
0.0000 |
|
0.0478 |
-0.2330 |
-2.3183 |
| C5 |
-0.2377 |
-1.6157 |
-1.2043 |
|
-1.1320 |
-0.4748 |
-1.6157 |
| C6 |
-0.2377 |
-0.2216 |
-1.2015 |
|
-1.1292 |
-0.4742 |
-0.2216 |
| C7 |
-0.1889 |
2.0048 |
0.0000 |
|
0.0379 |
-0.1850 |
2.0048 |
| C8 |
1.2486 |
2.5400 |
0.0000 |
|
-0.2509 |
1.2232 |
2.5400 |
| H9 |
-0.2396 |
0.3192 |
2.1453 |
|
2.1497 |
0.1963 |
0.3192 |
| H10 |
-0.2408 |
-2.1529 |
2.1487 |
|
2.1533 |
0.1958 |
-2.1529 |
| H11 |
-0.2409 |
-3.4044 |
0.0000 |
|
0.0484 |
-0.2359 |
-3.4044 |
| H12 |
-0.2408 |
-2.1529 |
-2.1487 |
|
-2.0565 |
-0.6676 |
-2.1529 |
| H13 |
-0.2396 |
0.3192 |
-2.1453 |
|
-2.0535 |
-0.6657 |
0.3192 |
| H14 |
-0.7191 |
2.3874 |
-0.8794 |
|
-0.7170 |
-0.8811 |
2.3874 |
| H15 |
-0.7191 |
2.3874 |
0.8794 |
|
1.0060 |
-0.5277 |
2.3874 |
| H16 |
1.7927 |
2.1927 |
0.8841 |
|
0.5059 |
1.9338 |
2.1927 |
| H17 |
1.7927 |
2.1927 |
-0.8841 |
|
-1.2263 |
1.5785 |
2.1927 |
| H18 |
1.2572 |
3.6346 |
0.0000 |
|
-0.2526 |
1.2316 |
3.6346 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3986 |
2.4296 |
2.8127 |
2.4296 |
1.3986 |
1.5113 |
2.5289 |
2.1525 |
3.4096 |
3.8987 |
3.4096 |
2.1525 |
2.1420 |
2.1420 |
2.7912 |
2.7912 |
3.4781 |
| C2 |
1.3986 |
|
1.3941 |
2.4165 |
2.7805 |
2.4029 |
2.5304 |
3.3584 |
1.0879 |
2.1511 |
3.4020 |
3.8670 |
3.3902 |
3.3718 |
2.6725 |
3.1705 |
3.7817 |
4.3068 |
| C3 |
2.4296 |
1.3941 |
|
1.3943 |
2.4087 |
2.7805 |
3.8159 |
4.5748 |
2.1516 |
1.0865 |
2.1563 |
3.3958 |
3.8684 |
4.5386 |
4.0451 |
4.3277 |
4.7946 |
5.5902 |
| C4 |
2.8127 |
2.4165 |
1.3943 |
|
1.3943 |
2.4165 |
4.3234 |
5.0806 |
3.3999 |
2.1551 |
1.0861 |
2.1551 |
3.3999 |
4.8113 |
4.8113 |
5.0254 |
5.0254 |
6.1378 |
| C5 |
2.4296 |
2.7805 |
2.4087 |
1.3943 |
|
1.3941 |
3.8159 |
4.5748 |
3.8684 |
3.3958 |
2.1563 |
1.0865 |
2.1516 |
4.0451 |
4.5386 |
4.7946 |
4.3277 |
5.5902 |
| C6 |
1.3986 |
2.4029 |
2.7805 |
2.4165 |
1.3941 |
| 2.5304 |
3.3584 |
3.3902 |
3.8670 |
3.4020 |
2.1511 |
1.0879 |
2.6725 |
3.3718 |
3.7817 |
3.1705 |
4.3068 |
| C7 |
1.5113 |
2.5304 |
3.8159 |
4.3234 |
3.8159 |
2.5304 |
|
1.5339 |
2.7288 |
4.6805 |
5.4095 |
4.6805 |
2.7288 |
1.0958 |
1.0958 |
2.1780 |
2.1780 |
2.1788 |
| C8 |
2.5289 |
3.3584 |
4.5748 |
5.0806 |
4.5748 |
3.3584 |
1.5339 |
| 3.4277 |
5.3720 |
6.1281 |
5.3720 |
3.4277 |
2.1606 |
2.1606 |
1.0947 |
1.0947 |
1.0946 |
| H9 |
2.1525 |
1.0879 |
2.1516 |
3.3999 |
3.8684 |
3.3902 |
2.7288 |
3.4277 |
| 2.4721 |
4.2974 |
4.9548 |
4.2907 |
3.6955 |
2.4718 |
3.0383 |
4.1010 |
4.2231 |
| H10 |
3.4096 |
2.1511 |
1.0865 |
2.1551 |
3.3958 |
3.8670 |
4.6805 |
5.3720 |
2.4721 |
| 2.4866 |
4.2974 |
4.9548 |
5.4784 |
4.7386 |
4.9618 |
5.6761 |
6.3526 |
| H11 |
3.8987 |
3.4020 |
2.1563 |
1.0861 |
2.1563 |
3.4020 |
5.4095 |
6.1281 |
4.2974 |
2.4866 |
| 2.4866 |
4.2974 |
5.8777 |
5.8777 |
6.0203 |
6.0203 |
7.1966 |
| H12 |
3.4096 |
3.8670 |
3.3958 |
2.1551 |
1.0865 |
2.1511 |
4.6805 |
5.3720 |
4.9548 |
4.2974 |
2.4866 |
| 2.4721 |
4.7386 |
5.4784 |
5.6761 |
4.9618 |
6.3526 |
| H13 |
2.1525 |
3.3902 |
3.8684 |
3.3999 |
2.1516 |
1.0879 |
2.7288 |
3.4277 |
4.2907 |
4.9548 |
4.2974 |
2.4721 |
| 2.4718 |
3.6955 |
4.1010 |
3.0383 |
4.2231 |
| H14 |
2.1420 |
3.3718 |
4.5386 |
4.8113 |
4.0451 |
2.6725 |
1.0958 |
2.1606 |
3.6955 |
5.4784 |
5.8777 |
4.7386 |
2.4718 |
| 1.7589 |
3.0752 |
2.5193 |
2.4969 |
| H15 |
2.1420 |
2.6725 |
4.0451 |
4.8113 |
4.5386 |
3.3718 |
1.0958 |
2.1606 |
2.4718 |
4.7386 |
5.8777 |
5.4784 |
3.6955 |
1.7589 |
| 2.5193 |
3.0752 |
2.4969 |
| H16 |
2.7912 |
3.1705 |
4.3277 |
5.0254 |
4.7946 |
3.7817 |
2.1780 |
1.0947 |
3.0383 |
4.9618 |
6.0203 |
5.6761 |
4.1010 |
3.0752 |
2.5193 |
| 1.7682 |
1.7741 |
| H17 |
2.7912 |
3.7817 |
4.7946 |
5.0254 |
4.3277 |
3.1705 |
2.1780 |
1.0947 |
4.1010 |
5.6761 |
6.0203 |
4.9618 |
3.0383 |
2.5193 |
3.0752 |
1.7682 |
| 1.7741 |
| H18 |
3.4781 |
4.3068 |
5.5902 |
6.1378 |
5.5902 |
4.3068 |
2.1788 |
1.0946 |
4.2231 |
6.3526 |
7.1966 |
6.3526 |
4.2231 |
2.4969 |
2.4969 |
1.7741 |
1.7741 |
|
Maximum atom distance is 7.1966Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.910 |
|
C1 |
C6 |
C5 |
120.910 |
|
C1 |
C7 |
C8 |
112.293 |
|
C2 |
C1 |
C6 |
118.417 |
|
C2 |
C1 |
C7 |
120.772 |
|
C2 |
C3 |
C4 |
120.141 |
|
C3 |
C4 |
C5 |
119.481 |
|
C4 |
C5 |
C6 |
120.141 |
|
C6 |
C1 |
C7 |
120.772 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.397 |
|
C1 |
C6 |
H13 |
119.397 |
|
C1 |
C7 |
H14 |
109.459 |
|
C1 |
C7 |
H15 |
109.459 |
|
C2 |
C3 |
H10 |
119.752 |
|
C3 |
C2 |
H9 |
119.693 |
|
C3 |
C4 |
H11 |
120.259 |
|
C4 |
C3 |
H10 |
120.107 |
|
C4 |
C5 |
H12 |
120.107 |
|
C5 |
C4 |
H11 |
120.259 |
|
C5 |
C6 |
H13 |
119.693 |
|
C6 |
C5 |
H12 |
119.752 |
|
C7 |
C8 |
H16 |
110.803 |
|
C7 |
C8 |
H17 |
110.803 |
|
C7 |
C8 |
H18 |
110.868 |
|
C8 |
C7 |
H14 |
109.366 |
|
C8 |
C7 |
H15 |
109.366 |
|
H14 |
C7 |
H15 |
106.742 |
|
H16 |
C8 |
H17 |
107.735 |
|
H16 |
C8 |
H18 |
108.259 |
|
H17 |
C8 |
H18 |
108.259 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.