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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 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
BLYP/STO-3G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
1.1559 |
|
1.1559 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-1.8824 |
|
-1.8824 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.2896 |
0.3222 |
|
0.3222 |
1.2896 |
0.0000 |
C4 |
0.0000 |
-1.2896 |
0.3222 |
|
0.3222 |
-1.2896 |
0.0000 |
C5 |
0.0000 |
1.2892 |
-1.0378 |
|
-1.0378 |
1.2892 |
0.0000 |
C6 |
0.0000 |
-1.2892 |
-1.0378 |
|
-1.0378 |
-1.2892 |
0.0000 |
O7 |
0.0000 |
0.0000 |
2.4386 |
|
2.4386 |
0.0000 |
0.0000 |
H8 |
0.0000 |
2.2418 |
0.8886 |
|
0.8886 |
2.2418 |
0.0000 |
H9 |
0.0000 |
-2.2418 |
0.8886 |
|
0.8886 |
-2.2418 |
0.0000 |
H10 |
0.0000 |
2.2416 |
-1.6070 |
|
-1.6070 |
2.2416 |
0.0000 |
H11 |
0.0000 |
-2.2416 |
-1.6070 |
|
-1.6070 |
-2.2416 |
0.0000 |
H12 |
0.8894 |
0.0000 |
-2.5624 |
|
-2.5624 |
0.0000 |
0.8894 |
H13 |
-0.8894 |
0.0000 |
-2.5624 |
|
-2.5624 |
0.0000 |
-0.8894 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
| 3.0383 |
1.5357 |
1.5357 |
2.5445 |
2.5445 |
1.2827 |
2.2577 |
2.2577 |
3.5579 |
3.5579 |
3.8232 |
3.8232 |
C2 |
3.0383 |
| 2.5541 |
2.5541 |
1.5412 |
1.5412 |
4.3210 |
3.5644 |
3.5644 |
2.2585 |
2.2585 |
1.1195 |
1.1195 |
C3 |
1.5357 |
2.5541 |
| 2.5792 |
1.3600 |
2.9155 |
2.4784 |
1.1080 |
3.5766 |
2.1512 |
4.0238 |
3.2825 |
3.2825 |
C4 |
1.5357 |
2.5541 |
2.5792 |
| 2.9155 |
1.3600 |
2.4784 |
3.5766 |
1.1080 |
4.0238 |
2.1512 |
3.2825 |
3.2825 |
C5 |
2.5445 |
1.5412 |
1.3600 |
2.9155 |
| 2.5784 |
3.7078 |
2.1491 |
4.0224 |
1.1095 |
3.5764 |
2.1857 |
2.1857 |
C6 |
2.5445 |
1.5412 |
2.9155 |
1.3600 |
2.5784 |
| 3.7078 |
4.0224 |
2.1491 |
3.5764 |
1.1095 |
2.1857 |
2.1857 |
O7 |
1.2827 |
4.3210 |
2.4784 |
2.4784 |
3.7078 |
3.7078 |
| 2.7255 |
2.7255 |
4.6251 |
4.6251 |
5.0794 |
5.0794 |
H8 |
2.2577 |
3.5644 |
1.1080 |
3.5766 |
2.1491 |
4.0224 |
2.7255 |
| 4.4837 |
2.4956 |
5.1312 |
4.2103 |
4.2103 |
H9 |
2.2577 |
3.5644 |
3.5766 |
1.1080 |
4.0224 |
2.1491 |
2.7255 |
4.4837 |
| 5.1312 |
2.4956 |
4.2103 |
4.2103 |
H10 |
3.5579 |
2.2585 |
2.1512 |
4.0238 |
1.1095 |
3.5764 |
4.6251 |
2.4956 |
5.1312 |
| 4.4833 |
2.5940 |
2.5940 |
H11 |
3.5579 |
2.2585 |
4.0238 |
2.1512 |
3.5764 |
1.1095 |
4.6251 |
5.1312 |
2.4956 |
4.4833 |
| 2.5940 |
2.5940 |
H12 |
3.8232 |
1.1195 |
3.2825 |
3.2825 |
2.1857 |
2.1857 |
5.0794 |
4.2103 |
4.2103 |
2.5940 |
2.5940 |
| 1.7788 |
H13 |
3.8232 |
1.1195 |
3.2825 |
3.2825 |
2.1857 |
2.1857 |
5.0794 |
4.2103 |
4.2103 |
2.5940 |
2.5940 |
1.7788 |
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Maximum atom distance is 5.1312Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
C5 |
122.865 |
|
C1 |
C4 |
C6 |
122.865 |
C2 |
C5 |
C3 |
123.247 |
|
C2 |
C6 |
C4 |
123.247 |
C3 |
C1 |
C4 |
114.234 |
|
C3 |
C1 |
O7 |
122.883 |
C4 |
C1 |
O7 |
122.883 |
|
C5 |
C2 |
C6 |
113.541 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H8 |
116.368 |
|
C1 |
C4 |
H9 |
116.368 |
C2 |
C5 |
H10 |
115.910 |
|
C2 |
C6 |
H11 |
115.910 |
C3 |
C5 |
H10 |
120.843 |
|
C4 |
C6 |
H11 |
120.843 |
C5 |
C2 |
H12 |
109.441 |
|
C5 |
C2 |
H13 |
109.441 |
C5 |
C3 |
H8 |
120.766 |
|
C6 |
C2 |
H12 |
109.441 |
C6 |
C2 |
H13 |
109.441 |
|
C6 |
C4 |
H9 |
120.766 |
H12 |
C2 |
H13 |
105.202 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.