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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 C1
1910171554
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 INChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6819 |
2.2157 |
0.0000 |
|
1.8445 |
2.0824 |
0.0000 |
| C2 |
0.2437 |
1.7001 |
0.0000 |
|
1.6198 |
0.5711 |
0.0000 |
| C3 |
0.0000 |
0.2131 |
0.0000 |
|
0.2090 |
0.0416 |
0.0000 |
| O4 |
-0.6964 |
2.4905 |
0.0000 |
|
2.5786 |
-0.1965 |
0.0000 |
| C5 |
1.0443 |
-0.7316 |
0.0000 |
|
-0.9215 |
0.8812 |
0.0000 |
| C6 |
-1.3321 |
-0.2470 |
0.0000 |
|
0.0180 |
-1.3547 |
0.0000 |
| C7 |
0.7632 |
-2.1017 |
0.0000 |
|
-2.2103 |
0.3379 |
0.0000 |
| C8 |
-1.6120 |
-1.6129 |
0.0000 |
|
-1.2669 |
-1.8960 |
0.0000 |
| C9 |
-0.5642 |
-2.5448 |
0.0000 |
|
-2.3855 |
-1.0505 |
0.0000 |
| H10 |
1.6616 |
3.3080 |
0.0000 |
|
2.9196 |
2.2758 |
0.0000 |
| H11 |
2.2291 |
1.8614 |
0.8837 |
|
1.3901 |
2.5498 |
0.8837 |
| H12 |
2.2291 |
1.8614 |
-0.8837 |
|
1.3901 |
2.5498 |
-0.8837 |
| H13 |
2.0808 |
-0.4040 |
0.0000 |
|
-0.8027 |
1.9617 |
0.0000 |
| H14 |
-2.1295 |
0.4918 |
0.0000 |
|
0.8983 |
-1.9924 |
0.0000 |
| H15 |
1.5788 |
-2.8221 |
0.0000 |
|
-3.0761 |
0.9971 |
0.0000 |
| H16 |
-2.6449 |
-1.9557 |
0.0000 |
|
-1.4013 |
-2.9760 |
0.0000 |
| H17 |
-0.7821 |
-3.6111 |
0.0000 |
|
-3.3887 |
-1.4725 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5278 |
2.6152 |
2.3941 |
3.0155 |
3.8922 |
4.4141 |
5.0505 |
5.2638 |
1.0924 |
1.0981 |
1.0981 |
2.6499 |
4.1832 |
5.0389 |
6.0102 |
6.3264 |
| C2 |
1.5278 |
|
1.5069 |
1.2282 |
2.5601 |
2.5049 |
3.8372 |
3.7973 |
4.3211 |
2.1437 |
2.1791 |
2.1791 |
2.7932 |
2.6631 |
4.7152 |
4.6593 |
5.4094 |
| C3 |
2.6152 |
1.5069 |
| 2.3815 |
1.4082 |
1.4093 |
2.4374 |
2.4357 |
2.8150 |
3.5127 |
2.9097 |
2.9097 |
2.1703 |
2.1477 |
3.4213 |
3.4204 |
3.9033 |
| O4 |
2.3941 |
1.2282 |
2.3815 |
| 3.6622 |
2.8103 |
4.8186 |
4.2043 |
5.0370 |
2.4957 |
3.1201 |
3.1201 |
4.0113 |
2.4594 |
5.7793 |
4.8544 |
6.1022 |
| C5 |
3.0155 |
2.5601 |
1.4082 |
3.6622 |
| 2.4253 |
1.3987 |
2.7987 |
2.4238 |
4.0865 |
2.9847 |
2.9847 |
1.0870 |
3.4014 |
2.1577 |
3.8870 |
3.4099 |
| C6 |
3.8922 |
2.5049 |
1.4093 |
2.8103 |
2.4253 |
| 2.7982 |
1.3943 |
2.4227 |
4.6475 |
4.2318 |
4.2318 |
3.4164 |
1.0871 |
3.8864 |
2.1548 |
3.4088 |
| C7 |
4.4141 |
3.8372 |
2.4374 |
4.8186 |
1.3987 |
2.7982 |
| 2.4250 |
1.3993 |
5.4838 |
4.3170 |
4.3170 |
2.1490 |
3.8851 |
1.0882 |
3.4112 |
2.1601 |
| C8 |
5.0505 |
3.7973 |
2.4357 |
4.2043 |
2.7987 |
1.3943 |
2.4250 |
|
1.4023 |
5.9102 |
5.2541 |
5.2541 |
3.8856 |
2.1673 |
3.4123 |
1.0883 |
2.1637 |
| C9 |
5.2638 |
4.3211 |
2.8150 |
5.0370 |
2.4238 |
2.4227 |
1.3993 |
1.4023 |
| 6.2617 |
5.2913 |
5.2913 |
3.4027 |
3.4163 |
2.1608 |
2.1625 |
1.0883 |
| H10 |
1.0924 |
2.1437 |
3.5127 |
2.4957 |
4.0865 |
4.6475 |
5.4838 |
5.9102 |
6.2617 |
| 1.7876 |
1.7876 |
3.7356 |
4.7226 |
6.1306 |
6.8009 |
7.3379 |
| H11 |
1.0981 |
2.1791 |
2.9097 |
3.1201 |
2.9847 |
4.2318 |
4.3170 |
5.2541 |
5.2913 |
1.7876 |
| 1.7675 |
2.4362 |
4.6534 |
4.8103 |
6.2536 |
6.3084 |
| H12 |
1.0981 |
2.1791 |
2.9097 |
3.1201 |
2.9847 |
4.2318 |
4.3170 |
5.2541 |
5.2913 |
1.7876 |
1.7675 |
| 2.4362 |
4.6534 |
4.8103 |
6.2536 |
6.3084 |
| H13 |
2.6499 |
2.7932 |
2.1703 |
4.0113 |
1.0870 |
3.4164 |
2.1490 |
3.8856 |
3.4027 |
3.7356 |
2.4362 |
2.4362 |
| 4.3045 |
2.4696 |
4.9739 |
4.2990 |
| H14 |
4.1832 |
2.6631 |
2.1477 |
2.4594 |
3.4014 |
1.0871 |
3.8851 |
2.1673 |
3.4163 |
4.7226 |
4.6534 |
4.6534 |
4.3045 |
| 4.9733 |
2.5012 |
4.3185 |
| H15 |
5.0389 |
4.7152 |
3.4213 |
5.7793 |
2.1577 |
3.8864 |
1.0882 |
3.4123 |
2.1608 |
6.1306 |
4.8103 |
4.8103 |
2.4696 |
4.9733 |
| 4.3116 |
2.4892 |
| H16 |
6.0102 |
4.6593 |
3.4204 |
4.8544 |
3.8870 |
2.1548 |
3.4112 |
1.0883 |
2.1625 |
6.8009 |
6.2536 |
6.2536 |
4.9739 |
2.5012 |
4.3116 |
| 2.4920 |
| H17 |
6.3264 |
5.4094 |
3.9033 |
6.1022 |
3.4099 |
3.4088 |
2.1601 |
2.1637 |
1.0883 |
7.3379 |
6.3084 |
6.3084 |
4.2990 |
4.3185 |
2.4892 |
2.4920 |
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Maximum atom distance is 7.3379Å
between atoms H10 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.030 |
|
C1 |
C2 |
O4 |
120.223 |
|
C2 |
C3 |
C5 |
122.827 |
|
C2 |
C3 |
C6 |
118.362 |
|
C3 |
C2 |
O4 |
120.746 |
|
C3 |
C5 |
C7 |
120.540 |
|
C3 |
C6 |
C8 |
120.638 |
|
C5 |
C3 |
C6 |
118.811 |
|
C5 |
C7 |
C9 |
120.053 |
|
C6 |
C8 |
C9 |
120.066 |
|
C7 |
C9 |
C8 |
119.893 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H10 |
108.656 |
|
C2 |
C1 |
H11 |
111.110 |
|
C2 |
C1 |
H12 |
111.110 |
|
C3 |
C5 |
H13 |
120.326 |
|
C3 |
C6 |
H14 |
118.132 |
|
C5 |
C7 |
H15 |
119.857 |
|
C6 |
C8 |
H16 |
119.945 |
|
C7 |
C5 |
H13 |
119.134 |
|
C7 |
C9 |
H17 |
120.009 |
|
C8 |
C6 |
H14 |
121.230 |
|
C8 |
C9 |
H17 |
120.098 |
|
C9 |
C7 |
H15 |
120.091 |
|
C9 |
C8 |
H16 |
119.989 |
|
H10 |
C1 |
H11 |
109.382 |
|
H10 |
C1 |
H12 |
109.382 |
|
H11 |
C1 |
H12 |
107.174 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.