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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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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/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7311 |
0.0000 |
-1.0206 |
|
-1.0206 |
0.0000 |
0.7311 |
| C2 |
-0.7311 |
0.0000 |
-1.0206 |
|
-1.0206 |
0.0000 |
-0.7311 |
| C3 |
0.0000 |
1.0817 |
-0.2011 |
|
-0.2011 |
1.0817 |
0.0000 |
| C4 |
0.0000 |
-1.0817 |
-0.2011 |
|
-0.2011 |
-1.0817 |
0.0000 |
| C5 |
0.0000 |
0.6687 |
1.2537 |
|
1.2537 |
0.6687 |
0.0000 |
| C6 |
0.0000 |
-0.6687 |
1.2537 |
|
1.2537 |
-0.6687 |
0.0000 |
| H7 |
1.4974 |
0.0000 |
-1.7611 |
|
-1.7611 |
0.0000 |
1.4974 |
| H8 |
-1.4974 |
0.0000 |
-1.7611 |
|
-1.7611 |
0.0000 |
-1.4974 |
| H9 |
0.0000 |
2.1047 |
-0.5150 |
|
-0.5150 |
2.1047 |
0.0000 |
| H10 |
0.0000 |
-2.1047 |
-0.5150 |
|
-0.5150 |
-2.1047 |
0.0000 |
| H11 |
0.0000 |
1.3416 |
2.0843 |
|
2.0843 |
1.3416 |
0.0000 |
| H12 |
0.0000 |
-1.3416 |
2.0843 |
|
2.0843 |
-1.3416 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4622 |
1.5415 |
1.5415 |
2.4807 |
2.4807 |
1.0656 |
2.3483 |
2.2847 |
2.2847 |
3.4604 |
3.4604 |
| C2 |
1.4622 |
|
1.5415 |
1.5415 |
2.4807 |
2.4807 |
2.3483 |
1.0656 |
2.2847 |
2.2847 |
3.4604 |
3.4604 |
| C3 |
1.5415 |
1.5415 |
| 2.1634 |
1.5122 |
2.2761 |
2.4178 |
2.4178 |
1.0701 |
3.2019 |
2.3001 |
3.3310 |
| C4 |
1.5415 |
1.5415 |
2.1634 |
| 2.2761 |
1.5122 |
2.4178 |
2.4178 |
3.2019 |
1.0701 |
3.3310 |
2.3001 |
| C5 |
2.4807 |
2.4807 |
1.5122 |
2.2761 |
|
1.3375 |
3.4319 |
3.4319 |
2.2782 |
3.2894 |
1.0690 |
2.1752 |
| C6 |
2.4807 |
2.4807 |
2.2761 |
1.5122 |
1.3375 |
| 3.4319 |
3.4319 |
3.2894 |
2.2782 |
2.1752 |
1.0690 |
| H7 |
1.0656 |
2.3483 |
2.4178 |
2.4178 |
3.4319 |
3.4319 |
| 2.9948 |
2.8679 |
2.8679 |
4.3392 |
4.3392 |
| H8 |
2.3483 |
1.0656 |
2.4178 |
2.4178 |
3.4319 |
3.4319 |
2.9948 |
| 2.8679 |
2.8679 |
4.3392 |
4.3392 |
| H9 |
2.2847 |
2.2847 |
1.0701 |
3.2019 |
2.2782 |
3.2894 |
2.8679 |
2.8679 |
| 4.2095 |
2.7090 |
4.3167 |
| H10 |
2.2847 |
2.2847 |
3.2019 |
1.0701 |
3.2894 |
2.2782 |
2.8679 |
2.8679 |
4.2095 |
| 4.3167 |
2.7090 |
| H11 |
3.4604 |
3.4604 |
2.3001 |
3.3310 |
1.0690 |
2.1752 |
4.3392 |
4.3392 |
2.7090 |
4.3167 |
| 2.6833 |
| H12 |
3.4604 |
3.4604 |
3.3310 |
2.3001 |
2.1752 |
1.0690 |
4.3392 |
4.3392 |
4.3167 |
2.7090 |
2.6833 |
|
Maximum atom distance is 4.3392Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
61.688 |
|
C1 |
C2 |
C4 |
61.688 |
|
C1 |
C3 |
C2 |
56.625 |
|
C1 |
C3 |
C5 |
108.649 |
|
C1 |
C4 |
C2 |
56.625 |
|
C1 |
C4 |
C6 |
108.649 |
|
C2 |
C1 |
C3 |
61.688 |
|
C2 |
C1 |
C4 |
61.688 |
|
C2 |
C3 |
C5 |
108.649 |
|
C2 |
C4 |
C6 |
108.649 |
|
C3 |
C1 |
C4 |
89.135 |
|
C3 |
C2 |
C4 |
89.135 |
|
C3 |
C5 |
C6 |
105.848 |
|
C4 |
C6 |
C5 |
105.848 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
135.981 |
|
C1 |
C3 |
H9 |
120.993 |
|
C1 |
C4 |
H10 |
120.993 |
|
C2 |
C1 |
H7 |
135.981 |
|
C2 |
C3 |
H9 |
120.993 |
|
C2 |
C4 |
H10 |
120.993 |
|
C3 |
C1 |
H7 |
135.274 |
|
C3 |
C2 |
H8 |
135.274 |
|
C3 |
C5 |
H11 |
125.141 |
|
C4 |
C1 |
H7 |
135.274 |
|
C4 |
C2 |
H8 |
135.274 |
|
C4 |
C6 |
H12 |
125.141 |
|
C5 |
C3 |
H9 |
122.906 |
|
C5 |
C6 |
H12 |
129.011 |
|
C6 |
C4 |
H10 |
122.906 |
|
C6 |
C5 |
H11 |
129.011 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.