|
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 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
PBEPBE/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1143 |
|
1.1143 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8216 |
|
-1.8216 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2545 |
0.3310 |
|
0.3310 |
1.2545 |
0.0000 |
| C4 |
0.0000 |
-1.2545 |
0.3310 |
|
0.3310 |
-1.2545 |
0.0000 |
| C5 |
0.0000 |
1.2566 |
-1.0157 |
|
-1.0157 |
1.2566 |
0.0000 |
| C6 |
0.0000 |
-1.2566 |
-1.0157 |
|
-1.0157 |
-1.2566 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3496 |
|
2.3496 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1815 |
0.9088 |
|
0.9088 |
2.1815 |
0.0000 |
| H9 |
0.0000 |
-2.1815 |
0.9088 |
|
0.9088 |
-2.1815 |
0.0000 |
| H10 |
0.0000 |
2.2018 |
-1.5671 |
|
-1.5671 |
2.2018 |
0.0000 |
| H11 |
0.0000 |
-2.2018 |
-1.5671 |
|
-1.5671 |
-2.2018 |
0.0000 |
| H12 |
0.8691 |
0.0000 |
-2.5100 |
|
-2.5100 |
0.0000 |
0.8691 |
| H13 |
-0.8691 |
0.0000 |
-2.5100 |
|
-2.5100 |
0.0000 |
-0.8691 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9359 |
1.4790 |
1.4790 |
2.4730 |
2.4730 |
1.2353 |
2.1911 |
2.1911 |
3.4695 |
3.4695 |
3.7270 |
3.7270 |
| C2 |
2.9359 |
| 2.4915 |
2.4915 |
1.4928 |
1.4928 |
4.1712 |
3.4948 |
3.4948 |
2.2164 |
2.2164 |
1.1087 |
1.1087 |
| C3 |
1.4790 |
2.4915 |
| 2.5090 |
1.3467 |
2.8494 |
2.3767 |
1.0923 |
3.4842 |
2.1214 |
3.9432 |
3.2249 |
3.2249 |
| C4 |
1.4790 |
2.4915 |
2.5090 |
| 2.8494 |
1.3467 |
2.3767 |
3.4842 |
1.0923 |
3.9432 |
2.1214 |
3.2249 |
3.2249 |
| C5 |
2.4730 |
1.4928 |
1.3467 |
2.8494 |
| 2.5131 |
3.5922 |
2.1352 |
3.9400 |
1.0943 |
3.5020 |
2.1371 |
2.1371 |
| C6 |
2.4730 |
1.4928 |
2.8494 |
1.3467 |
2.5131 |
| 3.5922 |
3.9400 |
2.1352 |
3.5020 |
1.0943 |
2.1371 |
2.1371 |
| O7 |
1.2353 |
4.1712 |
2.3767 |
2.3767 |
3.5922 |
3.5922 |
| 2.6143 |
2.6143 |
4.4932 |
4.4932 |
4.9367 |
4.9367 |
| H8 |
2.1911 |
3.4948 |
1.0923 |
3.4842 |
2.1352 |
3.9400 |
2.6143 |
| 4.3629 |
2.4760 |
5.0342 |
4.1475 |
4.1475 |
| H9 |
2.1911 |
3.4948 |
3.4842 |
1.0923 |
3.9400 |
2.1352 |
2.6143 |
4.3629 |
| 5.0342 |
2.4760 |
4.1475 |
4.1475 |
| H10 |
3.4695 |
2.2164 |
2.1214 |
3.9432 |
1.0943 |
3.5020 |
4.4932 |
2.4760 |
5.0342 |
| 4.4036 |
2.5480 |
2.5480 |
| H11 |
3.4695 |
2.2164 |
3.9432 |
2.1214 |
3.5020 |
1.0943 |
4.4932 |
5.0342 |
2.4760 |
4.4036 |
| 2.5480 |
2.5480 |
| H12 |
3.7270 |
1.1087 |
3.2249 |
3.2249 |
2.1371 |
2.1371 |
4.9367 |
4.1475 |
4.1475 |
2.5480 |
2.5480 |
| 1.7381 |
| H13 |
3.7270 |
1.1087 |
3.2249 |
3.2249 |
2.1371 |
2.1371 |
4.9367 |
4.1475 |
4.1475 |
2.5480 |
2.5480 |
1.7381 |
|
Maximum atom distance is 5.0342Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.067 |
|
C1 |
C4 |
C6 |
122.067 |
|
C2 |
C5 |
C3 |
122.586 |
|
C2 |
C6 |
C4 |
122.586 |
|
C3 |
C1 |
C4 |
116.041 |
|
C3 |
C1 |
O7 |
121.979 |
|
C4 |
C1 |
O7 |
121.979 |
|
C5 |
C2 |
C6 |
114.653 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.084 |
|
C1 |
C4 |
H9 |
116.084 |
|
C2 |
C5 |
H10 |
117.069 |
|
C2 |
C6 |
H11 |
117.069 |
|
C3 |
C5 |
H10 |
120.345 |
|
C4 |
C6 |
H11 |
120.345 |
|
C5 |
C2 |
H12 |
109.585 |
|
C5 |
C2 |
H13 |
109.585 |
|
C5 |
C3 |
H8 |
121.849 |
|
C6 |
C2 |
H12 |
109.585 |
|
C6 |
C2 |
H13 |
109.585 |
|
C6 |
C4 |
H9 |
121.849 |
|
H12 |
C2 |
H13 |
103.235 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.