|
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
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2355 |
0.4958 |
0.0000 |
|
0.0471 |
-0.2307 |
0.4958 |
| C2 |
-0.2381 |
-0.2281 |
1.2103 |
|
1.2335 |
0.0088 |
-0.2281 |
| C3 |
-0.2381 |
-1.6335 |
1.2139 |
|
1.2370 |
0.0095 |
-1.6335 |
| C4 |
-0.2374 |
-2.3423 |
0.0000 |
|
0.0475 |
-0.2326 |
-2.3423 |
| C5 |
-0.2381 |
-1.6335 |
-1.2139 |
|
-1.1418 |
-0.4760 |
-1.6335 |
| C6 |
-0.2381 |
-0.2281 |
-1.2103 |
|
-1.1383 |
-0.4753 |
-0.2281 |
| C7 |
-0.1931 |
2.0195 |
0.0000 |
|
0.0386 |
-0.1892 |
2.0195 |
| C8 |
1.2531 |
2.5802 |
0.0000 |
|
-0.2506 |
1.2278 |
2.5802 |
| H9 |
-0.2441 |
0.3126 |
2.1577 |
|
2.1630 |
0.1923 |
0.3126 |
| H10 |
-0.2437 |
-2.1721 |
2.1612 |
|
2.1663 |
0.1934 |
-2.1721 |
| H11 |
-0.2408 |
-3.4316 |
0.0000 |
|
0.0482 |
-0.2359 |
-3.4316 |
| H12 |
-0.2437 |
-2.1721 |
-2.1612 |
|
-2.0688 |
-0.6710 |
-2.1721 |
| H13 |
-0.2441 |
0.3126 |
-2.1577 |
|
-2.0653 |
-0.6707 |
0.3126 |
| H14 |
-0.7263 |
2.4038 |
-0.8810 |
|
-0.7179 |
-0.8878 |
2.4038 |
| H15 |
-0.7263 |
2.4038 |
0.8810 |
|
1.0085 |
-0.5354 |
2.4038 |
| H16 |
1.8065 |
2.2427 |
0.8858 |
|
0.5066 |
1.9471 |
2.2427 |
| H17 |
1.8065 |
2.2427 |
-0.8858 |
|
-1.2292 |
1.5928 |
2.2427 |
| H18 |
1.2467 |
3.6786 |
0.0000 |
|
-0.2493 |
1.2215 |
3.6786 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4103 |
2.4511 |
2.8382 |
2.4511 |
1.4103 |
1.5242 |
2.5613 |
2.1655 |
3.4335 |
3.9275 |
3.4335 |
2.1655 |
2.1581 |
2.1581 |
2.8294 |
2.8294 |
3.5110 |
| C2 |
1.4103 |
|
1.4054 |
2.4361 |
2.8022 |
2.4207 |
2.5532 |
3.4022 |
1.0909 |
2.1641 |
3.4245 |
3.8918 |
3.4112 |
3.3969 |
2.6970 |
3.2234 |
3.8313 |
4.3511 |
| C3 |
2.4511 |
1.4054 |
|
1.4057 |
2.4278 |
2.8022 |
3.8497 |
4.6317 |
2.1629 |
1.0897 |
2.1695 |
3.4178 |
3.8930 |
4.5746 |
4.0803 |
4.3946 |
4.8594 |
5.6478 |
| C4 |
2.8382 |
2.4361 |
1.4057 |
|
1.4057 |
2.4361 |
4.3620 |
5.1432 |
3.4212 |
2.1679 |
1.0893 |
2.1679 |
3.4212 |
4.8519 |
4.8519 |
5.0974 |
5.0974 |
6.2012 |
| C5 |
2.4511 |
2.8022 |
2.4278 |
1.4057 |
|
1.4054 |
3.8497 |
4.6317 |
3.8930 |
3.4178 |
2.1695 |
1.0897 |
2.1629 |
4.0803 |
4.5746 |
4.8594 |
4.3946 |
5.6478 |
| C6 |
1.4103 |
2.4207 |
2.8022 |
2.4361 |
1.4054 |
| 2.5532 |
3.4022 |
3.4112 |
3.8918 |
3.4245 |
2.1641 |
1.0909 |
2.6970 |
3.3969 |
3.8313 |
3.2234 |
4.3511 |
| C7 |
1.5242 |
2.5532 |
3.8497 |
4.3620 |
3.8497 |
2.5532 |
|
1.5511 |
2.7517 |
4.7162 |
5.4513 |
4.7162 |
2.7517 |
1.0992 |
1.0992 |
2.1983 |
2.1983 |
2.1968 |
| C8 |
2.5613 |
3.4022 |
4.6317 |
5.1432 |
4.6317 |
3.4022 |
1.5511 |
| 3.4698 |
5.4310 |
6.1947 |
5.4310 |
3.4698 |
2.1738 |
2.1738 |
1.0976 |
1.0976 |
1.0985 |
| H9 |
2.1655 |
1.0909 |
2.1629 |
3.4212 |
3.8930 |
3.4112 |
2.7517 |
3.4698 |
| 2.4847 |
4.3215 |
4.9827 |
4.3155 |
3.7201 |
2.4971 |
3.0900 |
4.1464 |
4.2671 |
| H10 |
3.4335 |
2.1641 |
1.0897 |
2.1679 |
3.4178 |
3.8918 |
4.7162 |
5.4310 |
2.4847 |
| 2.5014 |
4.3224 |
4.9827 |
5.5160 |
4.7760 |
5.0319 |
5.7426 |
6.4127 |
| H11 |
3.9275 |
3.4245 |
2.1695 |
1.0893 |
2.1695 |
3.4245 |
5.4513 |
6.1947 |
4.3215 |
2.5014 |
| 2.5014 |
4.3215 |
5.9215 |
5.9215 |
6.0970 |
6.0970 |
7.2642 |
| H12 |
3.4335 |
3.8918 |
3.4178 |
2.1679 |
1.0897 |
2.1641 |
4.7162 |
5.4310 |
4.9827 |
4.3224 |
2.5014 |
| 2.4847 |
4.7760 |
5.5160 |
5.7426 |
5.0319 |
6.4127 |
| H13 |
2.1655 |
3.4112 |
3.8930 |
3.4212 |
2.1629 |
1.0909 |
2.7517 |
3.4698 |
4.3155 |
4.9827 |
4.3215 |
2.4847 |
| 2.4971 |
3.7201 |
4.1464 |
3.0900 |
4.2671 |
| H14 |
2.1581 |
3.3969 |
4.5746 |
4.8519 |
4.0803 |
2.6970 |
1.0992 |
2.1738 |
3.7201 |
5.5160 |
5.9215 |
4.7760 |
2.4971 |
| 1.7620 |
3.0923 |
2.5379 |
2.5088 |
| H15 |
2.1581 |
2.6970 |
4.0803 |
4.8519 |
4.5746 |
3.3969 |
1.0992 |
2.1738 |
2.4971 |
4.7760 |
5.9215 |
5.5160 |
3.7201 |
1.7620 |
| 2.5379 |
3.0923 |
2.5088 |
| H16 |
2.8294 |
3.2234 |
4.3946 |
5.0974 |
4.8594 |
3.8313 |
2.1983 |
1.0976 |
3.0900 |
5.0319 |
6.0970 |
5.7426 |
4.1464 |
3.0923 |
2.5379 |
| 1.7716 |
1.7777 |
| H17 |
2.8294 |
3.8313 |
4.8594 |
5.0974 |
4.3946 |
3.2234 |
2.1983 |
1.0976 |
4.1464 |
5.7426 |
6.0970 |
5.0319 |
3.0900 |
2.5379 |
3.0923 |
1.7716 |
| 1.7777 |
| H18 |
3.5110 |
4.3511 |
5.6478 |
6.2012 |
5.6478 |
4.3511 |
2.1968 |
1.0985 |
4.2671 |
6.4127 |
7.2642 |
6.4127 |
4.2671 |
2.5088 |
2.5088 |
1.7777 |
1.7777 |
|
Maximum atom distance is 7.2642Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.032 |
|
C1 |
C6 |
C5 |
121.032 |
|
C1 |
C7 |
C8 |
112.787 |
|
C2 |
C1 |
C6 |
118.228 |
|
C2 |
C1 |
C7 |
120.876 |
|
C2 |
C3 |
C4 |
120.134 |
|
C3 |
C4 |
C5 |
119.439 |
|
C4 |
C5 |
C6 |
120.134 |
|
C6 |
C1 |
C7 |
120.876 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.399 |
|
C1 |
C6 |
H13 |
119.399 |
|
C1 |
C7 |
H14 |
109.635 |
|
C1 |
C7 |
H15 |
109.635 |
|
C2 |
C3 |
H10 |
119.766 |
|
C3 |
C2 |
H9 |
119.568 |
|
C3 |
C4 |
H11 |
120.280 |
|
C4 |
C3 |
H10 |
120.100 |
|
C4 |
C5 |
H12 |
120.100 |
|
C5 |
C4 |
H11 |
120.280 |
|
C5 |
C6 |
H13 |
119.568 |
|
C6 |
C5 |
H12 |
119.766 |
|
C7 |
C8 |
H16 |
111.032 |
|
C7 |
C8 |
H17 |
111.032 |
|
C7 |
C8 |
H18 |
110.859 |
|
C8 |
C7 |
H14 |
109.020 |
|
C8 |
C7 |
H15 |
109.020 |
|
H14 |
C7 |
H15 |
106.549 |
|
H16 |
C8 |
H17 |
107.608 |
|
H16 |
C8 |
H18 |
108.087 |
|
H17 |
C8 |
H18 |
108.087 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.