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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 C6H6 (Benzvalene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-2-4-5-3(1)6(4)5/h1-6H/t3-,4+,5-,6+ INChIKey=VMQPMGHYRISRHO-FBXFSONDSA-N
HF/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7155 |
0.0000 |
-1.0079 |
|
-1.0079 |
0.0000 |
0.7155 |
| C2 |
-0.7155 |
0.0000 |
-1.0079 |
|
-1.0079 |
0.0000 |
-0.7155 |
| C3 |
0.0000 |
1.0639 |
-0.2062 |
|
-0.2062 |
1.0639 |
0.0000 |
| C4 |
0.0000 |
-1.0639 |
-0.2062 |
|
-0.2062 |
-1.0639 |
0.0000 |
| C5 |
0.0000 |
0.6586 |
1.2494 |
|
1.2494 |
0.6586 |
0.0000 |
| C6 |
0.0000 |
-0.6586 |
1.2494 |
|
1.2494 |
-0.6586 |
0.0000 |
| H7 |
1.4792 |
0.0000 |
-1.7584 |
|
-1.7584 |
0.0000 |
1.4792 |
| H8 |
-1.4792 |
0.0000 |
-1.7584 |
|
-1.7584 |
0.0000 |
-1.4792 |
| H9 |
0.0000 |
2.0875 |
-0.5344 |
|
-0.5344 |
2.0875 |
0.0000 |
| H10 |
0.0000 |
-2.0875 |
-0.5344 |
|
-0.5344 |
-2.0875 |
0.0000 |
| H11 |
0.0000 |
1.3346 |
2.0812 |
|
2.0812 |
1.3346 |
0.0000 |
| H12 |
0.0000 |
-1.3346 |
2.0812 |
|
2.0812 |
-1.3346 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4311 |
1.5121 |
1.5121 |
2.4579 |
2.4579 |
1.0707 |
2.3195 |
2.2569 |
2.2569 |
3.4404 |
3.4404 |
| C2 |
1.4311 |
|
1.5121 |
1.5121 |
2.4579 |
2.4579 |
2.3195 |
1.0707 |
2.2569 |
2.2569 |
3.4404 |
3.4404 |
| C3 |
1.5121 |
1.5121 |
| 2.1277 |
1.5110 |
2.2551 |
2.3936 |
2.3936 |
1.0749 |
3.1684 |
2.3034 |
3.3143 |
| C4 |
1.5121 |
1.5121 |
2.1277 |
| 2.2551 |
1.5110 |
2.3936 |
2.3936 |
3.1684 |
1.0749 |
3.3143 |
2.3034 |
| C5 |
2.4579 |
2.4579 |
1.5110 |
2.2551 |
|
1.3172 |
3.4160 |
3.4160 |
2.2855 |
3.2745 |
1.0719 |
2.1598 |
| C6 |
2.4579 |
2.4579 |
2.2551 |
1.5110 |
1.3172 |
| 3.4160 |
3.4160 |
3.2745 |
2.2855 |
2.1598 |
1.0719 |
| H7 |
1.0707 |
2.3195 |
2.3936 |
2.3936 |
3.4160 |
3.4160 |
| 2.9584 |
2.8362 |
2.8362 |
4.3257 |
4.3257 |
| H8 |
2.3195 |
1.0707 |
2.3936 |
2.3936 |
3.4160 |
3.4160 |
2.9584 |
| 2.8362 |
2.8362 |
4.3257 |
4.3257 |
| H9 |
2.2569 |
2.2569 |
1.0749 |
3.1684 |
2.2855 |
3.2745 |
2.8362 |
2.8362 |
| 4.1749 |
2.7218 |
4.3072 |
| H10 |
2.2569 |
2.2569 |
3.1684 |
1.0749 |
3.2745 |
2.2855 |
2.8362 |
2.8362 |
4.1749 |
| 4.3072 |
2.7218 |
| H11 |
3.4404 |
3.4404 |
2.3034 |
3.3143 |
1.0719 |
2.1598 |
4.3257 |
4.3257 |
2.7218 |
4.3072 |
| 2.6692 |
| H12 |
3.4404 |
3.4404 |
3.3143 |
2.3034 |
2.1598 |
1.0719 |
4.3257 |
4.3257 |
4.3072 |
2.7218 |
2.6692 |
|
Maximum atom distance is 4.3257Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
61.759 |
|
C1 |
C2 |
C4 |
61.759 |
|
C1 |
C3 |
C2 |
56.482 |
|
C1 |
C3 |
C5 |
108.788 |
|
C1 |
C4 |
C2 |
56.482 |
|
C1 |
C4 |
C6 |
108.788 |
|
C2 |
C1 |
C3 |
61.759 |
|
C2 |
C1 |
C4 |
61.759 |
|
C2 |
C3 |
C5 |
108.788 |
|
C2 |
C4 |
C6 |
108.788 |
|
C3 |
C1 |
C4 |
89.425 |
|
C3 |
C2 |
C4 |
89.425 |
|
C3 |
C5 |
C6 |
105.559 |
|
C4 |
C6 |
C5 |
105.559 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
135.501 |
|
C1 |
C3 |
H9 |
120.537 |
|
C1 |
C4 |
H10 |
120.537 |
|
C2 |
C1 |
H7 |
135.501 |
|
C2 |
C3 |
H9 |
120.537 |
|
C2 |
C4 |
H10 |
120.537 |
|
C3 |
C1 |
H7 |
135.164 |
|
C3 |
C2 |
H8 |
135.164 |
|
C3 |
C5 |
H11 |
125.340 |
|
C4 |
C1 |
H7 |
135.164 |
|
C4 |
C2 |
H8 |
135.164 |
|
C4 |
C6 |
H12 |
125.340 |
|
C5 |
C3 |
H9 |
123.335 |
|
C5 |
C6 |
H12 |
129.101 |
|
C6 |
C4 |
H10 |
123.335 |
|
C6 |
C5 |
H11 |
129.101 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.