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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
MP3/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7271 |
0.0000 |
-1.0060 |
|
-1.0060 |
0.0000 |
0.7271 |
| C2 |
-0.7271 |
0.0000 |
-1.0060 |
|
-1.0060 |
0.0000 |
-0.7271 |
| C3 |
0.0000 |
1.0737 |
-0.2062 |
|
-0.2062 |
1.0737 |
0.0000 |
| C4 |
0.0000 |
-1.0737 |
-0.2062 |
|
-0.2062 |
-1.0737 |
0.0000 |
| C5 |
0.0000 |
0.6717 |
1.2513 |
|
1.2513 |
0.6717 |
0.0000 |
| C6 |
0.0000 |
-0.6717 |
1.2513 |
|
1.2513 |
-0.6717 |
0.0000 |
| H7 |
1.4728 |
0.0000 |
-1.7818 |
|
-1.7818 |
0.0000 |
1.4728 |
| H8 |
-1.4728 |
0.0000 |
-1.7818 |
|
-1.7818 |
0.0000 |
-1.4728 |
| H9 |
0.0000 |
2.1002 |
-0.5420 |
|
-0.5420 |
2.1002 |
0.0000 |
| H10 |
0.0000 |
-2.1002 |
-0.5420 |
|
-0.5420 |
-2.1002 |
0.0000 |
| H11 |
0.0000 |
1.3489 |
2.0892 |
|
2.0892 |
1.3489 |
0.0000 |
| H12 |
0.0000 |
-1.3489 |
2.0892 |
|
2.0892 |
-1.3489 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4541 |
1.5235 |
1.5235 |
2.4648 |
2.4648 |
1.0761 |
2.3327 |
2.2704 |
2.2704 |
3.4538 |
3.4538 |
| C2 |
1.4541 |
|
1.5235 |
1.5235 |
2.4648 |
2.4648 |
2.3327 |
1.0761 |
2.2704 |
2.2704 |
3.4538 |
3.4538 |
| C3 |
1.5235 |
1.5235 |
| 2.1473 |
1.5119 |
2.2739 |
2.4092 |
2.4092 |
1.0800 |
3.1915 |
2.3119 |
3.3374 |
| C4 |
1.5235 |
1.5235 |
2.1473 |
| 2.2739 |
1.5119 |
2.4092 |
2.4092 |
3.1915 |
1.0800 |
3.3374 |
2.3119 |
| C5 |
2.4648 |
2.4648 |
1.5119 |
2.2739 |
|
1.3433 |
3.4380 |
3.4380 |
2.2927 |
3.3013 |
1.0774 |
2.1875 |
| C6 |
2.4648 |
2.4648 |
2.2739 |
1.5119 |
1.3433 |
| 3.4380 |
3.4380 |
3.3013 |
2.2927 |
2.1875 |
1.0774 |
| H7 |
1.0761 |
2.3327 |
2.4092 |
2.4092 |
3.4380 |
3.4380 |
| 2.9456 |
2.8490 |
2.8490 |
4.3558 |
4.3558 |
| H8 |
2.3327 |
1.0761 |
2.4092 |
2.4092 |
3.4380 |
3.4380 |
2.9456 |
| 2.8490 |
2.8490 |
4.3558 |
4.3558 |
| H9 |
2.2704 |
2.2704 |
1.0800 |
3.1915 |
2.2927 |
3.3013 |
2.8490 |
2.8490 |
| 4.2003 |
2.7364 |
4.3382 |
| H10 |
2.2704 |
2.2704 |
3.1915 |
1.0800 |
3.3013 |
2.2927 |
2.8490 |
2.8490 |
4.2003 |
| 4.3382 |
2.7364 |
| H11 |
3.4538 |
3.4538 |
2.3119 |
3.3374 |
1.0774 |
2.1875 |
4.3558 |
4.3558 |
2.7364 |
4.3382 |
| 2.6979 |
| H12 |
3.4538 |
3.4538 |
3.3374 |
2.3119 |
2.1875 |
1.0774 |
4.3558 |
4.3558 |
4.3382 |
2.7364 |
2.6979 |
|
Maximum atom distance is 4.3558Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
61.495 |
|
C1 |
C2 |
C4 |
61.495 |
|
C1 |
C3 |
C2 |
57.010 |
|
C1 |
C3 |
C5 |
108.584 |
|
C1 |
C4 |
C2 |
57.010 |
|
C1 |
C4 |
C6 |
108.584 |
|
C2 |
C1 |
C3 |
61.495 |
|
C2 |
C1 |
C4 |
61.495 |
|
C2 |
C3 |
C5 |
108.584 |
|
C2 |
C4 |
C6 |
108.584 |
|
C3 |
C1 |
C4 |
89.617 |
|
C3 |
C2 |
C4 |
89.617 |
|
C3 |
C5 |
C6 |
105.419 |
|
C4 |
C6 |
C5 |
105.419 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
133.870 |
|
C1 |
C3 |
H9 |
120.438 |
|
C1 |
C4 |
H10 |
120.438 |
|
C2 |
C1 |
H7 |
133.870 |
|
C2 |
C3 |
H9 |
120.438 |
|
C2 |
C4 |
H10 |
120.438 |
|
C3 |
C1 |
H7 |
135.169 |
|
C3 |
C2 |
H8 |
135.169 |
|
C3 |
C5 |
H11 |
125.634 |
|
C4 |
C1 |
H7 |
135.169 |
|
C4 |
C2 |
H8 |
135.169 |
|
C4 |
C6 |
H12 |
125.634 |
|
C5 |
C3 |
H9 |
123.533 |
|
C5 |
C6 |
H12 |
128.947 |
|
C6 |
C4 |
H10 |
123.533 |
|
C6 |
C5 |
H11 |
128.947 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.