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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
B2PLYP=FULL/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7255 |
0.0000 |
-1.0086 |
|
-1.0086 |
0.0000 |
0.7255 |
| C2 |
-0.7255 |
0.0000 |
-1.0086 |
|
-1.0086 |
0.0000 |
-0.7255 |
| C3 |
0.0000 |
1.0743 |
-0.2028 |
|
-0.2028 |
1.0743 |
0.0000 |
| C4 |
0.0000 |
-1.0743 |
-0.2028 |
|
-0.2028 |
-1.0743 |
0.0000 |
| C5 |
0.0000 |
0.6725 |
1.2501 |
|
1.2501 |
0.6725 |
0.0000 |
| C6 |
0.0000 |
-0.6725 |
1.2501 |
|
1.2501 |
-0.6725 |
0.0000 |
| H7 |
1.4779 |
0.0000 |
-1.7839 |
|
-1.7839 |
0.0000 |
1.4779 |
| H8 |
-1.4779 |
0.0000 |
-1.7839 |
|
-1.7839 |
0.0000 |
-1.4779 |
| H9 |
0.0000 |
2.1037 |
-0.5395 |
|
-0.5395 |
2.1037 |
0.0000 |
| H10 |
0.0000 |
-2.1037 |
-0.5395 |
|
-0.5395 |
-2.1037 |
0.0000 |
| H11 |
0.0000 |
1.3506 |
2.0908 |
|
2.0908 |
1.3506 |
0.0000 |
| H12 |
0.0000 |
-1.3506 |
2.0908 |
|
2.0908 |
-1.3506 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4511 |
1.5264 |
1.5264 |
2.4659 |
2.4659 |
1.0803 |
2.3358 |
2.2742 |
2.2742 |
3.4579 |
3.4579 |
| C2 |
1.4511 |
|
1.5264 |
1.5264 |
2.4659 |
2.4659 |
2.3358 |
1.0803 |
2.2742 |
2.2742 |
3.4579 |
3.4579 |
| C3 |
1.5264 |
1.5264 |
| 2.1487 |
1.5075 |
2.2721 |
2.4163 |
2.4163 |
1.0830 |
3.1958 |
2.3102 |
3.3378 |
| C4 |
1.5264 |
1.5264 |
2.1487 |
| 2.2721 |
1.5075 |
2.4163 |
2.4163 |
3.1958 |
1.0830 |
3.3378 |
2.3102 |
| C5 |
2.4659 |
2.4659 |
1.5075 |
2.2721 |
|
1.3449 |
3.4412 |
3.4412 |
2.2915 |
3.3030 |
1.0801 |
2.1908 |
| C6 |
2.4659 |
2.4659 |
2.2721 |
1.5075 |
1.3449 |
| 3.4412 |
3.4412 |
3.3030 |
2.2915 |
2.1908 |
1.0801 |
| H7 |
1.0803 |
2.3358 |
2.4163 |
2.4163 |
3.4412 |
3.4412 |
| 2.9557 |
2.8563 |
2.8563 |
4.3614 |
4.3614 |
| H8 |
2.3358 |
1.0803 |
2.4163 |
2.4163 |
3.4412 |
3.4412 |
2.9557 |
| 2.8563 |
2.8563 |
4.3614 |
4.3614 |
| H9 |
2.2742 |
2.2742 |
1.0830 |
3.1958 |
2.2915 |
3.3030 |
2.8563 |
2.8563 |
| 4.2074 |
2.7360 |
4.3417 |
| H10 |
2.2742 |
2.2742 |
3.1958 |
1.0830 |
3.3030 |
2.2915 |
2.8563 |
2.8563 |
4.2074 |
| 4.3417 |
2.7360 |
| H11 |
3.4579 |
3.4579 |
2.3102 |
3.3378 |
1.0801 |
2.1908 |
4.3614 |
4.3614 |
2.7360 |
4.3417 |
| 2.7012 |
| H12 |
3.4579 |
3.4579 |
3.3378 |
2.3102 |
2.1908 |
1.0801 |
4.3614 |
4.3614 |
4.3417 |
2.7360 |
2.7012 |
|
Maximum atom distance is 4.3614Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
61.620 |
|
C1 |
C2 |
C4 |
61.620 |
|
C1 |
C3 |
C2 |
56.761 |
|
C1 |
C3 |
C5 |
108.734 |
|
C1 |
C4 |
C2 |
56.761 |
|
C1 |
C4 |
C6 |
108.734 |
|
C2 |
C1 |
C3 |
61.620 |
|
C2 |
C1 |
C4 |
61.620 |
|
C2 |
C3 |
C5 |
108.734 |
|
C2 |
C4 |
C6 |
108.734 |
|
C3 |
C1 |
C4 |
89.469 |
|
C3 |
C2 |
C4 |
89.469 |
|
C3 |
C5 |
C6 |
105.462 |
|
C4 |
C6 |
C5 |
105.462 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
134.138 |
|
C1 |
C3 |
H9 |
120.318 |
|
C1 |
C4 |
H10 |
120.318 |
|
C2 |
C1 |
H7 |
134.138 |
|
C2 |
C3 |
H9 |
120.318 |
|
C2 |
C4 |
H10 |
120.318 |
|
C3 |
C1 |
H7 |
135.225 |
|
C3 |
C2 |
H8 |
135.225 |
|
C3 |
C5 |
H11 |
125.647 |
|
C4 |
C1 |
H7 |
135.225 |
|
C4 |
C2 |
H8 |
135.225 |
|
C4 |
C6 |
H12 |
125.647 |
|
C5 |
C3 |
H9 |
123.576 |
|
C5 |
C6 |
H12 |
128.892 |
|
C6 |
C4 |
H10 |
123.576 |
|
C6 |
C5 |
H11 |
128.892 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.