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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H6O (2,5-Cyclohexadienone)
1A1 C2V
1910171554
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2 INChIKey=WGHKKEJHRMUKDK-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1362 |
|
1.1362 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8913 |
|
-1.8913 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2912 |
0.3455 |
|
0.3455 |
1.2912 |
0.0000 |
| C4 |
0.0000 |
-1.2912 |
0.3455 |
|
0.3455 |
-1.2912 |
0.0000 |
| C5 |
0.0000 |
1.2916 |
-1.0494 |
|
-1.0494 |
1.2916 |
0.0000 |
| C6 |
0.0000 |
-1.2916 |
-1.0494 |
|
-1.0494 |
-1.2916 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.4318 |
|
2.4318 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.2280 |
0.9231 |
|
0.9231 |
2.2280 |
0.0000 |
| H9 |
0.0000 |
-2.2280 |
0.9231 |
|
0.9231 |
-2.2280 |
0.0000 |
| H10 |
0.0000 |
2.2503 |
-1.5964 |
|
-1.5964 |
2.2503 |
0.0000 |
| H11 |
0.0000 |
-2.2503 |
-1.5964 |
|
-1.5964 |
-2.2503 |
0.0000 |
| H12 |
0.8898 |
0.0000 |
-2.5651 |
|
-2.5651 |
0.0000 |
0.8898 |
| H13 |
-0.8898 |
0.0000 |
-2.5651 |
|
-2.5651 |
0.0000 |
-0.8898 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.0275 |
1.5141 |
1.5141 |
2.5387 |
2.5387 |
1.2956 |
2.2382 |
2.2382 |
3.5399 |
3.5399 |
3.8068 |
3.8068 |
| C2 |
3.0275 |
| 2.5827 |
2.5827 |
1.5418 |
1.5418 |
4.3232 |
3.5896 |
3.5896 |
2.2696 |
2.2696 |
1.1161 |
1.1161 |
| C3 |
1.5141 |
2.5827 |
| 2.5825 |
1.3949 |
2.9354 |
2.4536 |
1.1006 |
3.5664 |
2.1658 |
4.0390 |
3.3061 |
3.3061 |
| C4 |
1.5141 |
2.5827 |
2.5825 |
| 2.9354 |
1.3949 |
2.4536 |
3.5664 |
1.1006 |
4.0390 |
2.1658 |
3.3061 |
3.3061 |
| C5 |
2.5387 |
1.5418 |
1.3949 |
2.9354 |
| 2.5832 |
3.7131 |
2.1835 |
4.0347 |
1.1038 |
3.5839 |
2.1811 |
2.1811 |
| C6 |
2.5387 |
1.5418 |
2.9354 |
1.3949 |
2.5832 |
| 3.7131 |
4.0347 |
2.1835 |
3.5839 |
1.1038 |
2.1811 |
2.1811 |
| O7 |
1.2956 |
4.3232 |
2.4536 |
2.4536 |
3.7131 |
3.7131 |
| 2.6908 |
2.6908 |
4.6142 |
4.6142 |
5.0756 |
5.0756 |
| H8 |
2.2382 |
3.5896 |
1.1006 |
3.5664 |
2.1835 |
4.0347 |
2.6908 |
| 4.4561 |
2.5196 |
5.1385 |
4.2337 |
4.2337 |
| H9 |
2.2382 |
3.5896 |
3.5664 |
1.1006 |
4.0347 |
2.1835 |
2.6908 |
4.4561 |
| 5.1385 |
2.5196 |
4.2337 |
4.2337 |
| H10 |
3.5399 |
2.2696 |
2.1658 |
4.0390 |
1.1038 |
3.5839 |
4.6142 |
2.5196 |
5.1385 |
| 4.5006 |
2.6065 |
2.6065 |
| H11 |
3.5399 |
2.2696 |
4.0390 |
2.1658 |
3.5839 |
1.1038 |
4.6142 |
5.1385 |
2.5196 |
4.5006 |
| 2.6065 |
2.6065 |
| H12 |
3.8068 |
1.1161 |
3.3061 |
3.3061 |
2.1811 |
2.1811 |
5.0756 |
4.2337 |
4.2337 |
2.6065 |
2.6065 |
| 1.7795 |
| H13 |
3.8068 |
1.1161 |
3.3061 |
3.3061 |
2.1811 |
2.1811 |
5.0756 |
4.2337 |
4.2337 |
2.6065 |
2.6065 |
1.7795 |
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Maximum atom distance is 5.1385Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.498 |
|
C1 |
C4 |
C6 |
121.498 |
|
C2 |
C5 |
C3 |
123.084 |
|
C2 |
C6 |
C4 |
123.084 |
|
C3 |
C1 |
C4 |
117.033 |
|
C3 |
C1 |
O7 |
121.483 |
|
C4 |
C1 |
O7 |
121.483 |
|
C5 |
C2 |
C6 |
113.803 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.858 |
|
C1 |
C4 |
H9 |
116.858 |
|
C2 |
C5 |
H10 |
117.194 |
|
C2 |
C6 |
H11 |
117.194 |
|
C3 |
C5 |
H10 |
119.723 |
|
C4 |
C6 |
H11 |
119.723 |
|
C5 |
C2 |
H12 |
109.249 |
|
C5 |
C2 |
H13 |
109.249 |
|
C5 |
C3 |
H8 |
121.644 |
|
C6 |
C2 |
H12 |
109.249 |
|
C6 |
C2 |
H13 |
109.249 |
|
C6 |
C4 |
H9 |
121.644 |
|
H12 |
C2 |
H13 |
105.726 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.