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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2327 |
0.4915 |
0.0000 |
|
-0.0461 |
0.2281 |
0.4915 |
| C2 |
-0.2340 |
-0.2264 |
1.2024 |
|
1.1323 |
0.4676 |
-0.2264 |
| C3 |
-0.2340 |
-1.6214 |
1.2051 |
|
1.1349 |
0.4681 |
-1.6214 |
| C4 |
-0.2334 |
-2.3247 |
0.0000 |
|
-0.0462 |
0.2288 |
-2.3247 |
| C5 |
-0.2340 |
-1.6214 |
-1.2051 |
|
-1.2276 |
-0.0094 |
-1.6214 |
| C6 |
-0.2340 |
-0.2264 |
-1.2024 |
|
-1.2250 |
-0.0089 |
-0.2264 |
| C7 |
-0.1962 |
2.0055 |
0.0000 |
|
-0.0389 |
0.1923 |
2.0055 |
| C8 |
1.2391 |
2.5618 |
0.0000 |
|
0.2455 |
-1.2145 |
2.5618 |
| H9 |
-0.2401 |
0.3143 |
2.1459 |
|
2.0558 |
0.6605 |
0.3143 |
| H10 |
-0.2393 |
-2.1588 |
2.1492 |
|
2.0592 |
0.6604 |
-2.1588 |
| H11 |
-0.2373 |
-3.4104 |
0.0000 |
|
-0.0470 |
0.2326 |
-3.4104 |
| H12 |
-0.2393 |
-2.1588 |
-2.1492 |
|
-2.1540 |
-0.1912 |
-2.1588 |
| H13 |
-0.2401 |
0.3143 |
-2.1459 |
|
-2.1509 |
-0.1898 |
0.3143 |
| H14 |
-0.7301 |
2.3833 |
-0.8798 |
|
-1.0070 |
0.5413 |
2.3833 |
| H15 |
-0.7301 |
2.3833 |
0.8798 |
|
0.7178 |
0.8899 |
2.3833 |
| H16 |
1.7889 |
2.2225 |
0.8840 |
|
1.2209 |
-1.5783 |
2.2225 |
| H17 |
1.7889 |
2.2225 |
-0.8840 |
|
-0.5121 |
-1.9285 |
2.2225 |
| H18 |
1.2330 |
3.6569 |
0.0000 |
|
0.2443 |
-1.2085 |
3.6569 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4004 |
2.4324 |
2.8161 |
2.4324 |
1.4004 |
1.5145 |
2.5401 |
2.1532 |
3.4122 |
3.9018 |
3.4122 |
2.1532 |
2.1449 |
2.1449 |
2.8044 |
2.8044 |
3.4883 |
| C2 |
1.4004 |
|
1.3950 |
2.4184 |
2.7825 |
2.4049 |
2.5355 |
3.3748 |
1.0874 |
2.1519 |
3.4034 |
3.8688 |
3.3917 |
3.3753 |
2.6760 |
3.1923 |
3.8003 |
4.3218 |
| C3 |
2.4324 |
1.3950 |
|
1.3953 |
2.4102 |
2.7825 |
3.8221 |
4.5957 |
2.1522 |
1.0863 |
2.1570 |
3.3971 |
3.8698 |
4.5421 |
4.0484 |
4.3555 |
4.8199 |
5.6093 |
| C4 |
2.8161 |
2.4184 |
1.3953 |
|
1.3953 |
2.4184 |
4.3303 |
5.1034 |
3.4013 |
2.1556 |
1.0857 |
2.1556 |
3.4013 |
4.8152 |
4.8152 |
5.0545 |
5.0545 |
6.1587 |
| C5 |
2.4324 |
2.7825 |
2.4102 |
1.3953 |
|
1.3950 |
3.8221 |
4.5957 |
3.8698 |
3.3971 |
2.1570 |
1.0863 |
2.1522 |
4.0484 |
4.5421 |
4.8199 |
4.3555 |
5.6093 |
| C6 |
1.4004 |
2.4049 |
2.7825 |
2.4184 |
1.3950 |
| 2.5355 |
3.3748 |
3.3917 |
3.8688 |
3.4034 |
2.1519 |
1.0874 |
2.6760 |
3.3753 |
3.8003 |
3.1923 |
4.3218 |
| C7 |
1.5145 |
2.5355 |
3.8221 |
4.3303 |
3.8221 |
2.5355 |
|
1.5392 |
2.7326 |
4.6864 |
5.4161 |
4.6864 |
2.7326 |
1.0963 |
1.0963 |
2.1838 |
2.1838 |
2.1839 |
| C8 |
2.5401 |
3.3748 |
4.5957 |
5.1034 |
4.5957 |
3.3748 |
1.5392 |
| 3.4415 |
5.3934 |
6.1519 |
5.3934 |
3.4415 |
2.1641 |
2.1641 |
1.0949 |
1.0949 |
1.0951 |
| H9 |
2.1532 |
1.0874 |
2.1522 |
3.4013 |
3.8698 |
3.3917 |
2.7326 |
3.4415 |
| 2.4731 |
4.2986 |
4.9561 |
4.2917 |
3.6981 |
2.4747 |
3.0578 |
4.1156 |
4.2365 |
| H10 |
3.4122 |
2.1519 |
1.0863 |
2.1556 |
3.3971 |
3.8688 |
4.6864 |
5.3934 |
2.4731 |
| 2.4870 |
4.2984 |
4.9561 |
5.4815 |
4.7416 |
4.9910 |
5.7017 |
6.3725 |
| H11 |
3.9018 |
3.4034 |
2.1570 |
1.0857 |
2.1570 |
3.4034 |
5.4161 |
6.1519 |
4.2986 |
2.4870 |
| 2.4870 |
4.2986 |
5.8808 |
5.8808 |
6.0511 |
6.0511 |
7.2186 |
| H12 |
3.4122 |
3.8688 |
3.3971 |
2.1556 |
1.0863 |
2.1519 |
4.6864 |
5.3934 |
4.9561 |
4.2984 |
2.4870 |
| 2.4731 |
4.7416 |
5.4815 |
5.7017 |
4.9910 |
6.3725 |
| H13 |
2.1532 |
3.3917 |
3.8698 |
3.4013 |
2.1522 |
1.0874 |
2.7326 |
3.4415 |
4.2917 |
4.9561 |
4.2986 |
2.4731 |
| 2.4747 |
3.6981 |
4.1156 |
3.0578 |
4.2365 |
| H14 |
2.1449 |
3.3753 |
4.5421 |
4.8152 |
4.0484 |
2.6760 |
1.0963 |
2.1641 |
3.6981 |
5.4815 |
5.8808 |
4.7416 |
2.4747 |
| 1.7597 |
3.0792 |
2.5240 |
2.4999 |
| H15 |
2.1449 |
2.6760 |
4.0484 |
4.8152 |
4.5421 |
3.3753 |
1.0963 |
2.1641 |
2.4747 |
4.7416 |
5.8808 |
5.4815 |
3.6981 |
1.7597 |
| 2.5240 |
3.0792 |
2.4999 |
| H16 |
2.8044 |
3.1923 |
4.3555 |
5.0545 |
4.8199 |
3.8003 |
2.1838 |
1.0949 |
3.0578 |
4.9910 |
6.0511 |
5.7017 |
4.1156 |
3.0792 |
2.5240 |
| 1.7680 |
1.7742 |
| H17 |
2.8044 |
3.8003 |
4.8199 |
5.0545 |
4.3555 |
3.1923 |
2.1838 |
1.0949 |
4.1156 |
5.7017 |
6.0511 |
4.9910 |
3.0578 |
2.5240 |
3.0792 |
1.7680 |
| 1.7742 |
| H18 |
3.4883 |
4.3218 |
5.6093 |
6.1587 |
5.6093 |
4.3218 |
2.1839 |
1.0951 |
4.2365 |
6.3725 |
7.2186 |
6.3725 |
4.2365 |
2.4999 |
2.4999 |
1.7742 |
1.7742 |
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Maximum atom distance is 7.2186Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.947 |
|
C1 |
C6 |
C5 |
120.947 |
|
C1 |
C7 |
C8 |
112.567 |
|
C2 |
C1 |
C6 |
118.324 |
|
C2 |
C1 |
C7 |
120.830 |
|
C2 |
C3 |
C4 |
120.158 |
|
C3 |
C4 |
C5 |
119.467 |
|
C4 |
C5 |
C6 |
120.158 |
|
C6 |
C1 |
C7 |
120.830 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.344 |
|
C1 |
C6 |
H13 |
119.344 |
|
C1 |
C7 |
H14 |
109.437 |
|
C1 |
C7 |
H15 |
109.437 |
|
C2 |
C3 |
H10 |
119.759 |
|
C3 |
C2 |
H9 |
119.708 |
|
C3 |
C4 |
H11 |
120.266 |
|
C4 |
C3 |
H10 |
120.083 |
|
C4 |
C5 |
H12 |
120.083 |
|
C5 |
C4 |
H11 |
120.266 |
|
C5 |
C6 |
H13 |
119.708 |
|
C6 |
C5 |
H12 |
119.759 |
|
C7 |
C8 |
H16 |
110.870 |
|
C7 |
C8 |
H17 |
110.870 |
|
C7 |
C8 |
H18 |
110.867 |
|
C8 |
C7 |
H14 |
109.241 |
|
C8 |
C7 |
H15 |
109.241 |
|
H14 |
C7 |
H15 |
106.748 |
|
H16 |
C8 |
H17 |
107.679 |
|
H16 |
C8 |
H18 |
108.217 |
|
H17 |
C8 |
H18 |
108.217 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.