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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
B3PW91/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1077 |
|
1.1077 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8103 |
|
-1.8103 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2495 |
0.3288 |
|
0.3288 |
1.2495 |
0.0000 |
| C4 |
0.0000 |
-1.2495 |
0.3288 |
|
0.3288 |
-1.2495 |
0.0000 |
| C5 |
0.0000 |
1.2497 |
-1.0058 |
|
-1.0058 |
1.2497 |
0.0000 |
| C6 |
0.0000 |
-1.2497 |
-1.0058 |
|
-1.0058 |
-1.2497 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3277 |
|
2.3277 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1688 |
0.9020 |
|
0.9020 |
2.1688 |
0.0000 |
| H9 |
0.0000 |
-2.1688 |
0.9020 |
|
0.9020 |
-2.1688 |
0.0000 |
| H10 |
0.0000 |
2.1876 |
-1.5523 |
|
-1.5523 |
2.1876 |
0.0000 |
| H11 |
0.0000 |
-2.1876 |
-1.5523 |
|
-1.5523 |
-2.1876 |
0.0000 |
| H12 |
0.8637 |
0.0000 |
-2.4906 |
|
-2.4906 |
0.0000 |
0.8637 |
| H13 |
-0.8637 |
0.0000 |
-2.4906 |
|
-2.4906 |
0.0000 |
-0.8637 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9180 |
1.4725 |
1.4725 |
2.4553 |
2.4553 |
1.2200 |
2.1786 |
2.1786 |
3.4440 |
3.4440 |
3.7005 |
3.7005 |
| C2 |
2.9180 |
| 2.4773 |
2.4773 |
1.4863 |
1.4863 |
4.1380 |
3.4728 |
3.4728 |
2.2028 |
2.2028 |
1.0994 |
1.0994 |
| C3 |
1.4725 |
2.4773 |
| 2.4991 |
1.3345 |
2.8332 |
2.3573 |
1.0834 |
3.4661 |
2.1020 |
3.9182 |
3.2025 |
3.2025 |
| C4 |
1.4725 |
2.4773 |
2.4991 |
| 2.8332 |
1.3345 |
2.3573 |
3.4661 |
1.0834 |
3.9182 |
2.1020 |
3.2025 |
3.2025 |
| C5 |
2.4553 |
1.4863 |
1.3345 |
2.8332 |
| 2.4993 |
3.5600 |
2.1176 |
3.9148 |
1.0855 |
3.4804 |
2.1242 |
2.1242 |
| C6 |
2.4553 |
1.4863 |
2.8332 |
1.3345 |
2.4993 |
| 3.5600 |
3.9148 |
2.1176 |
3.4804 |
1.0855 |
2.1242 |
2.1242 |
| O7 |
1.2200 |
4.1380 |
2.3573 |
2.3573 |
3.5600 |
3.5600 |
| 2.5955 |
2.5955 |
4.4542 |
4.4542 |
4.8951 |
4.8951 |
| H8 |
2.1786 |
3.4728 |
1.0834 |
3.4661 |
2.1176 |
3.9148 |
2.5955 |
| 4.3377 |
2.4543 |
5.0002 |
4.1182 |
4.1182 |
| H9 |
2.1786 |
3.4728 |
3.4661 |
1.0834 |
3.9148 |
2.1176 |
2.5955 |
4.3377 |
| 5.0002 |
2.4543 |
4.1182 |
4.1182 |
| H10 |
3.4440 |
2.2028 |
2.1020 |
3.9182 |
1.0855 |
3.4804 |
4.4542 |
2.4543 |
5.0002 |
| 4.3752 |
2.5322 |
2.5322 |
| H11 |
3.4440 |
2.2028 |
3.9182 |
2.1020 |
3.4804 |
1.0855 |
4.4542 |
5.0002 |
2.4543 |
4.3752 |
| 2.5322 |
2.5322 |
| H12 |
3.7005 |
1.0994 |
3.2025 |
3.2025 |
2.1242 |
2.1242 |
4.8951 |
4.1182 |
4.1182 |
2.5322 |
2.5322 |
| 1.7274 |
| H13 |
3.7005 |
1.0994 |
3.2025 |
3.2025 |
2.1242 |
2.1242 |
4.8951 |
4.1182 |
4.1182 |
2.5322 |
2.5322 |
1.7274 |
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Maximum atom distance is 5.0002Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.945 |
|
C1 |
C4 |
C6 |
121.945 |
|
C2 |
C5 |
C3 |
122.770 |
|
C2 |
C6 |
C4 |
122.770 |
|
C3 |
C1 |
C4 |
116.121 |
|
C3 |
C1 |
O7 |
121.940 |
|
C4 |
C1 |
O7 |
121.940 |
|
C5 |
C2 |
C6 |
114.450 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.116 |
|
C1 |
C4 |
H9 |
116.116 |
|
C2 |
C5 |
H10 |
116.997 |
|
C2 |
C6 |
H11 |
116.997 |
|
C3 |
C5 |
H10 |
120.234 |
|
C4 |
C6 |
H11 |
120.234 |
|
C5 |
C2 |
H12 |
109.570 |
|
C5 |
C2 |
H13 |
109.570 |
|
C5 |
C3 |
H8 |
121.939 |
|
C6 |
C2 |
H12 |
109.570 |
|
C6 |
C2 |
H13 |
109.570 |
|
C6 |
C4 |
H9 |
121.939 |
|
H12 |
C2 |
H13 |
103.549 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.