|
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
MP2=FULL/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1089 |
|
1.1089 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8185 |
|
-1.8185 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2457 |
0.3308 |
|
0.3308 |
1.2457 |
0.0000 |
| C4 |
0.0000 |
-1.2457 |
0.3308 |
|
0.3308 |
-1.2457 |
0.0000 |
| C5 |
0.0000 |
1.2472 |
-1.0087 |
|
-1.0087 |
1.2472 |
0.0000 |
| C6 |
0.0000 |
-1.2472 |
-1.0087 |
|
-1.0087 |
-1.2472 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3330 |
|
2.3330 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1643 |
0.9030 |
|
0.9030 |
2.1643 |
0.0000 |
| H9 |
0.0000 |
-2.1643 |
0.9030 |
|
0.9030 |
-2.1643 |
0.0000 |
| H10 |
0.0000 |
2.1869 |
-1.5496 |
|
-1.5496 |
2.1869 |
0.0000 |
| H11 |
0.0000 |
-2.1869 |
-1.5496 |
|
-1.5496 |
-2.1869 |
0.0000 |
| H12 |
0.8671 |
0.0000 |
-2.4892 |
|
-2.4892 |
0.0000 |
0.8671 |
| H13 |
-0.8671 |
0.0000 |
-2.4892 |
|
-2.4892 |
0.0000 |
-0.8671 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9274 |
1.4687 |
1.4687 |
2.4575 |
2.4575 |
1.2241 |
2.1740 |
2.1740 |
3.4424 |
3.4424 |
3.7011 |
3.7011 |
| C2 |
2.9274 |
| 2.4842 |
2.4842 |
1.4870 |
1.4870 |
4.1515 |
3.4772 |
3.4772 |
2.2033 |
2.2033 |
1.0962 |
1.0962 |
| C3 |
1.4687 |
2.4842 |
| 2.4913 |
1.3394 |
2.8299 |
2.3580 |
1.0823 |
3.4576 |
2.1028 |
3.9138 |
3.2025 |
3.2025 |
| C4 |
1.4687 |
2.4842 |
2.4913 |
| 2.8299 |
1.3394 |
2.3580 |
3.4576 |
1.0823 |
3.9138 |
2.1028 |
3.2025 |
3.2025 |
| C5 |
2.4575 |
1.4870 |
1.3394 |
2.8299 |
| 2.4944 |
3.5668 |
2.1203 |
3.9106 |
1.0843 |
3.4764 |
2.1212 |
2.1212 |
| C6 |
2.4575 |
1.4870 |
2.8299 |
1.3394 |
2.4944 |
| 3.5668 |
3.9106 |
2.1203 |
3.4764 |
1.0843 |
2.1212 |
2.1212 |
| O7 |
1.2241 |
4.1515 |
2.3580 |
2.3580 |
3.5668 |
3.5668 |
| 2.5940 |
2.5940 |
4.4561 |
4.4561 |
4.8996 |
4.8996 |
| H8 |
2.1740 |
3.4772 |
1.0823 |
3.4576 |
2.1203 |
3.9106 |
2.5940 |
| 4.3285 |
2.4527 |
4.9948 |
4.1163 |
4.1163 |
| H9 |
2.1740 |
3.4772 |
3.4576 |
1.0823 |
3.9106 |
2.1203 |
2.5940 |
4.3285 |
| 4.9948 |
2.4527 |
4.1163 |
4.1163 |
| H10 |
3.4424 |
2.2033 |
2.1028 |
3.9138 |
1.0843 |
3.4764 |
4.4561 |
2.4527 |
4.9948 |
| 4.3737 |
2.5332 |
2.5332 |
| H11 |
3.4424 |
2.2033 |
3.9138 |
2.1028 |
3.4764 |
1.0843 |
4.4561 |
4.9948 |
2.4527 |
4.3737 |
| 2.5332 |
2.5332 |
| H12 |
3.7011 |
1.0962 |
3.2025 |
3.2025 |
2.1212 |
2.1212 |
4.8996 |
4.1163 |
4.1163 |
2.5332 |
2.5332 |
| 1.7342 |
| H13 |
3.7011 |
1.0962 |
3.2025 |
3.2025 |
2.1212 |
2.1212 |
4.8996 |
4.1163 |
4.1163 |
2.5332 |
2.5332 |
1.7342 |
|
Maximum atom distance is 4.9948Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.057 |
|
C1 |
C4 |
C6 |
122.057 |
|
C2 |
C5 |
C3 |
122.932 |
|
C2 |
C6 |
C4 |
122.932 |
|
C3 |
C1 |
C4 |
116.017 |
|
C3 |
C1 |
O7 |
121.991 |
|
C4 |
C1 |
O7 |
121.991 |
|
C5 |
C2 |
C6 |
114.005 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.087 |
|
C1 |
C4 |
H9 |
116.087 |
|
C2 |
C5 |
H10 |
117.075 |
|
C2 |
C6 |
H11 |
117.075 |
|
C3 |
C5 |
H10 |
119.993 |
|
C4 |
C6 |
H11 |
119.993 |
|
C5 |
C2 |
H12 |
109.464 |
|
C5 |
C2 |
H13 |
109.464 |
|
C5 |
C3 |
H8 |
121.856 |
|
C6 |
C2 |
H12 |
109.464 |
|
C6 |
C2 |
H13 |
109.464 |
|
C6 |
C4 |
H9 |
121.856 |
|
H12 |
C2 |
H13 |
104.552 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.