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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 C6H4 (Benzyne)
1A1 C2V
1910171554
InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H INChIKey=KLYCPFXDDDMZNQ-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6271 |
-1.2354 |
|
-1.2354 |
0.0000 |
0.6271 |
| C2 |
0.0000 |
-0.6271 |
-1.2354 |
|
-1.2354 |
0.0000 |
-0.6271 |
| C3 |
0.0000 |
1.4650 |
-0.1335 |
|
-0.1335 |
0.0000 |
1.4650 |
| C4 |
0.0000 |
-1.4650 |
-0.1335 |
|
-0.1335 |
0.0000 |
-1.4650 |
| C5 |
0.0000 |
0.7027 |
1.0553 |
|
1.0553 |
0.0000 |
0.7027 |
| C6 |
0.0000 |
-0.7027 |
1.0553 |
|
1.0553 |
0.0000 |
-0.7027 |
| H7 |
0.0000 |
2.5562 |
-0.1329 |
|
-0.1329 |
0.0000 |
2.5562 |
| H8 |
0.0000 |
-2.5562 |
-0.1329 |
|
-0.1329 |
0.0000 |
-2.5562 |
| H9 |
0.0000 |
1.2294 |
2.0141 |
|
2.0141 |
0.0000 |
1.2294 |
| H10 |
0.0000 |
-1.2294 |
2.0141 |
|
2.0141 |
0.0000 |
-1.2294 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2543 |
1.3843 |
2.3646 |
2.2919 |
2.6488 |
2.2219 |
3.3688 |
3.3049 |
3.7425 |
| C2 |
1.2543 |
| 2.3646 |
1.3843 |
2.6488 |
2.2919 |
3.3688 |
2.2219 |
3.7425 |
3.3049 |
| C3 |
1.3843 |
2.3646 |
| 2.9301 |
1.4122 |
2.4724 |
1.0911 |
4.0212 |
2.1605 |
3.4456 |
| C4 |
2.3646 |
1.3843 |
2.9301 |
| 2.4724 |
1.4122 |
4.0212 |
1.0911 |
3.4456 |
2.1605 |
| C5 |
2.2919 |
2.6488 |
1.4122 |
2.4724 |
|
1.4055 |
2.2016 |
3.4688 |
1.0939 |
2.1570 |
| C6 |
2.6488 |
2.2919 |
2.4724 |
1.4122 |
1.4055 |
| 3.4688 |
2.2016 |
2.1570 |
1.0939 |
| H7 |
2.2219 |
3.3688 |
1.0911 |
4.0212 |
2.2016 |
3.4688 |
| 5.1124 |
2.5239 |
4.3521 |
| H8 |
3.3688 |
2.2219 |
4.0212 |
1.0911 |
3.4688 |
2.2016 |
5.1124 |
| 4.3521 |
2.5239 |
| H9 |
3.3049 |
3.7425 |
2.1605 |
3.4456 |
1.0939 |
2.1570 |
2.5239 |
4.3521 |
| 2.4589 |
| H10 |
3.7425 |
3.3049 |
3.4456 |
2.1605 |
2.1570 |
1.0939 |
4.3521 |
2.5239 |
2.4589 |
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Maximum atom distance is 5.1124Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
127.250 |
|
C1 |
C3 |
C5 |
110.081 |
|
C2 |
C1 |
C3 |
127.250 |
|
C2 |
C4 |
C6 |
110.081 |
|
C3 |
C5 |
C6 |
122.669 |
|
C4 |
C6 |
C5 |
122.669 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
127.283 |
|
C2 |
C4 |
H8 |
127.283 |
|
C3 |
C5 |
H9 |
118.551 |
|
C4 |
C6 |
H10 |
118.551 |
|
C5 |
C3 |
H7 |
122.636 |
|
C5 |
C6 |
H10 |
118.780 |
|
C6 |
C4 |
H8 |
122.636 |
|
C6 |
C5 |
H9 |
118.780 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.