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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 CH3COC6H5 (acetophenone)
1A' CS
1910171554
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 INChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7369 |
2.1342 |
0.0000 |
|
1.6533 |
2.1996 |
0.0000 |
| C2 |
0.2978 |
1.6762 |
0.0000 |
|
1.5552 |
0.6925 |
0.0000 |
| C3 |
0.0000 |
0.2066 |
0.0000 |
|
0.2006 |
0.0497 |
0.0000 |
| O4 |
-0.5859 |
2.4722 |
0.0000 |
|
2.5405 |
0.0265 |
0.0000 |
| C5 |
0.9992 |
-0.7527 |
0.0000 |
|
-0.9711 |
0.7886 |
0.0000 |
| C6 |
-1.3278 |
-0.2004 |
0.0000 |
|
0.1251 |
-1.3370 |
0.0000 |
| C7 |
0.6805 |
-2.0974 |
0.0000 |
|
-2.1995 |
0.1556 |
0.0000 |
| C8 |
-1.6471 |
-1.5400 |
0.0000 |
|
-1.0982 |
-1.9693 |
0.0000 |
| C9 |
-0.6416 |
-2.4909 |
0.0000 |
|
-2.2632 |
-1.2223 |
0.0000 |
| H10 |
1.7548 |
3.2124 |
0.0000 |
|
2.6955 |
2.4765 |
0.0000 |
| H11 |
2.2560 |
1.7637 |
0.8757 |
|
1.1688 |
2.6143 |
0.8757 |
| H12 |
2.2560 |
1.7637 |
-0.8757 |
|
1.1688 |
2.6143 |
-0.8757 |
| H13 |
2.0310 |
-0.4641 |
0.0000 |
|
-0.9393 |
1.8595 |
0.0000 |
| H14 |
-2.0957 |
0.5457 |
0.0000 |
|
1.0341 |
-1.9027 |
0.0000 |
| H15 |
1.4621 |
-2.8320 |
0.0000 |
|
-3.1007 |
0.7373 |
0.0000 |
| H16 |
-2.6753 |
-1.8454 |
0.0000 |
|
-1.1472 |
-3.0409 |
0.0000 |
| H17 |
-0.8900 |
-3.5348 |
0.0000 |
|
-3.2166 |
-1.7147 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5102 |
2.5947 |
2.3473 |
2.9797 |
3.8526 |
4.3614 |
4.9951 |
5.2008 |
1.0783 |
1.0833 |
1.0833 |
2.6148 |
4.1487 |
4.9738 |
5.9418 |
6.2481 |
| C2 |
1.5102 |
|
1.4994 |
1.1893 |
2.5281 |
2.4827 |
3.7929 |
3.7585 |
4.2716 |
2.1172 |
2.1469 |
2.1469 |
2.7540 |
2.6470 |
4.6561 |
4.6088 |
5.3447 |
| C3 |
2.5947 |
1.4994 |
| 2.3401 |
1.3852 |
1.3887 |
2.4024 |
2.4007 |
2.7728 |
3.4805 |
2.8777 |
2.8777 |
2.1388 |
2.1229 |
3.3721 |
3.3717 |
3.8459 |
| O4 |
2.3473 |
1.1893 |
2.3401 |
| 3.5934 |
2.7736 |
4.7418 |
4.1501 |
4.9634 |
2.4549 |
3.0570 |
3.0570 |
3.9331 |
2.4476 |
5.6858 |
4.7966 |
6.0147 |
| C5 |
2.9797 |
2.5281 |
1.3852 |
3.5934 |
| 2.3916 |
1.3819 |
2.7609 |
2.3903 |
4.0364 |
2.9460 |
2.9460 |
1.0714 |
3.3562 |
2.1302 |
3.8335 |
3.3629 |
| C6 |
3.8526 |
2.4827 |
1.3887 |
2.7736 |
2.3916 |
| 2.7626 |
1.3772 |
2.3911 |
4.5988 |
4.1795 |
4.1795 |
3.3691 |
1.0706 |
3.8352 |
2.1265 |
3.3631 |
| C7 |
4.3614 |
3.7929 |
2.4024 |
4.7418 |
1.3819 |
2.7626 |
| 2.3934 |
1.3794 |
5.4173 |
4.2612 |
4.2612 |
2.1193 |
3.8331 |
1.0726 |
3.3653 |
2.1290 |
| C8 |
4.9951 |
3.7585 |
2.4007 |
4.1501 |
2.7609 |
1.3772 |
2.3934 |
|
1.3839 |
5.8445 |
5.1880 |
5.1880 |
3.8322 |
2.1334 |
3.3669 |
1.0727 |
2.1336 |
| C9 |
5.2008 |
4.2716 |
2.7728 |
4.9634 |
2.3903 |
2.3911 |
1.3794 |
1.3839 |
| 6.1862 |
5.2216 |
5.2216 |
3.3542 |
3.3668 |
2.1311 |
2.1337 |
1.0731 |
| H10 |
1.0783 |
2.1172 |
3.4805 |
2.4549 |
4.0364 |
4.5988 |
5.4173 |
5.8445 |
6.1862 |
| 1.7654 |
1.7654 |
3.6868 |
4.6837 |
6.0514 |
6.7236 |
7.2470 |
| H11 |
1.0833 |
2.1469 |
2.8777 |
3.0570 |
2.9460 |
4.1795 |
4.2612 |
5.1880 |
5.2216 |
1.7654 |
| 1.7513 |
2.4043 |
4.6030 |
4.7453 |
6.1734 |
6.2241 |
| H12 |
1.0833 |
2.1469 |
2.8777 |
3.0570 |
2.9460 |
4.1795 |
4.2612 |
5.1880 |
5.2216 |
1.7654 |
1.7513 |
| 2.4043 |
4.6030 |
4.7453 |
6.1734 |
6.2241 |
| H13 |
2.6148 |
2.7540 |
2.1388 |
3.9331 |
1.0714 |
3.3691 |
2.1193 |
3.8322 |
3.3542 |
3.6868 |
2.4043 |
2.4043 |
| 4.2484 |
2.4353 |
4.9048 |
4.2381 |
| H14 |
4.1487 |
2.6470 |
2.1229 |
2.4476 |
3.3562 |
1.0706 |
3.8331 |
2.1334 |
3.3668 |
4.6837 |
4.6030 |
4.6030 |
4.2484 |
| 4.9057 |
2.4604 |
4.2549 |
| H15 |
4.9738 |
4.6561 |
3.3721 |
5.6858 |
2.1302 |
3.8352 |
1.0726 |
3.3669 |
2.1311 |
6.0514 |
4.7453 |
4.7453 |
2.4353 |
4.9057 |
| 4.2534 |
2.4548 |
| H16 |
5.9418 |
4.6088 |
3.3717 |
4.7966 |
3.8335 |
2.1265 |
3.3653 |
1.0727 |
2.1337 |
6.7236 |
6.1734 |
6.1734 |
4.9048 |
2.4604 |
4.2534 |
| 2.4579 |
| H17 |
6.2481 |
5.3447 |
3.8459 |
6.0147 |
3.3629 |
3.3631 |
2.1290 |
2.1336 |
1.0731 |
7.2470 |
6.2241 |
6.2241 |
4.2381 |
4.2549 |
2.4548 |
2.4579 |
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Maximum atom distance is 7.2470Å
between atoms H10 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.109 |
|
C1 |
C2 |
O4 |
120.336 |
|
C2 |
C3 |
C5 |
122.379 |
|
C2 |
C3 |
C6 |
118.498 |
|
C3 |
C2 |
O4 |
120.555 |
|
C3 |
C5 |
C7 |
120.502 |
|
C3 |
C6 |
C8 |
120.448 |
|
C5 |
C3 |
C6 |
119.123 |
|
C5 |
C7 |
C9 |
119.907 |
|
C6 |
C8 |
C9 |
119.996 |
|
C7 |
C9 |
C8 |
120.024 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H10 |
108.603 |
|
C2 |
C1 |
H11 |
110.667 |
|
C2 |
C1 |
H12 |
110.667 |
|
C3 |
C5 |
H13 |
120.535 |
|
C3 |
C6 |
H14 |
118.784 |
|
C5 |
C7 |
H15 |
119.894 |
|
C6 |
C8 |
H16 |
119.949 |
|
C7 |
C5 |
H13 |
118.963 |
|
C7 |
C9 |
H17 |
119.959 |
|
C8 |
C6 |
H14 |
120.767 |
|
C8 |
C9 |
H17 |
120.017 |
|
C9 |
C7 |
H15 |
120.199 |
|
C9 |
C8 |
H16 |
120.056 |
|
H10 |
C1 |
H11 |
109.509 |
|
H10 |
C1 |
H12 |
109.509 |
|
H11 |
C1 |
H12 |
107.873 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.