|
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/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 |
1.1500 |
|
1.1500 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8787 |
|
-1.8787 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2877 |
0.3231 |
|
0.3231 |
1.2877 |
0.0000 |
| C4 |
0.0000 |
-1.2877 |
0.3231 |
|
0.3231 |
-1.2877 |
0.0000 |
| C5 |
0.0000 |
1.2838 |
-1.0321 |
|
-1.0321 |
1.2838 |
0.0000 |
| C6 |
0.0000 |
-1.2838 |
-1.0321 |
|
-1.0321 |
-1.2838 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.4240 |
|
2.4240 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.2372 |
0.8824 |
|
0.8824 |
2.2372 |
0.0000 |
| H9 |
0.0000 |
-2.2372 |
0.8824 |
|
0.8824 |
-2.2372 |
0.0000 |
| H10 |
0.0000 |
2.2359 |
-1.5891 |
|
-1.5891 |
2.2359 |
0.0000 |
| H11 |
0.0000 |
-2.2359 |
-1.5891 |
|
-1.5891 |
-2.2359 |
0.0000 |
| H12 |
0.8861 |
0.0000 |
-2.5489 |
|
-2.5489 |
0.0000 |
0.8861 |
| H13 |
-0.8861 |
0.0000 |
-2.5489 |
|
-2.5489 |
0.0000 |
-0.8861 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.0287 |
1.5304 |
1.5304 |
2.5318 |
2.5318 |
1.2740 |
2.2531 |
2.2531 |
3.5358 |
3.5358 |
3.8036 |
3.8036 |
| C2 |
3.0287 |
| 2.5507 |
2.5507 |
1.5378 |
1.5378 |
4.3026 |
3.5536 |
3.5536 |
2.2545 |
2.2545 |
1.1111 |
1.1111 |
| C3 |
1.5304 |
2.5507 |
| 2.5755 |
1.3553 |
2.9068 |
2.4641 |
1.1019 |
3.5690 |
2.1344 |
4.0090 |
3.2698 |
3.2698 |
| C4 |
1.5304 |
2.5507 |
2.5755 |
| 2.9068 |
1.3553 |
2.4641 |
3.5690 |
1.1019 |
4.0090 |
2.1344 |
3.2698 |
3.2698 |
| C5 |
2.5318 |
1.5378 |
1.3553 |
2.9068 |
| 2.5677 |
3.6869 |
2.1387 |
4.0078 |
1.1030 |
3.5635 |
2.1758 |
2.1758 |
| C6 |
2.5318 |
1.5378 |
2.9068 |
1.3553 |
2.5677 |
| 3.6869 |
4.0078 |
2.1387 |
3.5635 |
1.1030 |
2.1758 |
2.1758 |
| O7 |
1.2740 |
4.3026 |
2.4641 |
2.4641 |
3.6869 |
3.6869 |
| 2.7169 |
2.7169 |
4.5939 |
4.5939 |
5.0512 |
5.0512 |
| H8 |
2.2531 |
3.5536 |
1.1019 |
3.5690 |
2.1387 |
4.0078 |
2.7169 |
| 4.4743 |
2.4715 |
5.1104 |
4.1909 |
4.1909 |
| H9 |
2.2531 |
3.5536 |
3.5690 |
1.1019 |
4.0078 |
2.1387 |
2.7169 |
4.4743 |
| 5.1104 |
2.4715 |
4.1909 |
4.1909 |
| H10 |
3.5358 |
2.2545 |
2.1344 |
4.0090 |
1.1030 |
3.5635 |
4.5939 |
2.4715 |
5.1104 |
| 4.4717 |
2.5895 |
2.5895 |
| H11 |
3.5358 |
2.2545 |
4.0090 |
2.1344 |
3.5635 |
1.1030 |
4.5939 |
5.1104 |
2.4715 |
4.4717 |
| 2.5895 |
2.5895 |
| H12 |
3.8036 |
1.1111 |
3.2698 |
3.2698 |
2.1758 |
2.1758 |
5.0512 |
4.1909 |
4.1909 |
2.5895 |
2.5895 |
| 1.7723 |
| H13 |
3.8036 |
1.1111 |
3.2698 |
3.2698 |
2.1758 |
2.1758 |
5.0512 |
4.1909 |
4.1909 |
2.5895 |
2.5895 |
1.7723 |
|
Maximum atom distance is 5.1104Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.541 |
|
C1 |
C4 |
C6 |
122.541 |
|
C2 |
C5 |
C3 |
123.564 |
|
C2 |
C6 |
C4 |
123.564 |
|
C3 |
C1 |
C4 |
114.587 |
|
C3 |
C1 |
O7 |
122.706 |
|
C4 |
C1 |
O7 |
122.706 |
|
C5 |
C2 |
C6 |
113.201 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.794 |
|
C1 |
C4 |
H9 |
116.794 |
|
C2 |
C5 |
H10 |
116.271 |
|
C2 |
C6 |
H11 |
116.271 |
|
C3 |
C5 |
H10 |
120.164 |
|
C4 |
C6 |
H11 |
120.164 |
|
C5 |
C2 |
H12 |
109.394 |
|
C5 |
C2 |
H13 |
109.394 |
|
C5 |
C3 |
H8 |
120.665 |
|
C6 |
C2 |
H12 |
109.394 |
|
C6 |
C2 |
H13 |
109.394 |
|
C6 |
C4 |
H9 |
120.665 |
|
H12 |
C2 |
H13 |
105.795 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.