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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 C5H6 (Bicyclo[2.1.0]pent-2-ene)
1A' CS
1910171554
InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2 INChIKey=CGKPQMCLTLUAOW-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2652 |
1.0543 |
0.6624 |
|
1.0803 |
0.6624 |
0.1219 |
| C2 |
-0.2652 |
1.0543 |
-0.6624 |
|
1.0803 |
-0.6624 |
0.1219 |
| C3 |
-0.2652 |
-0.4619 |
0.7542 |
|
-0.3394 |
0.7542 |
-0.4105 |
| C4 |
-0.2652 |
-0.4619 |
-0.7542 |
|
-0.3394 |
-0.7542 |
-0.4105 |
| C5 |
0.9208 |
-1.0092 |
0.0000 |
|
-1.2683 |
0.0000 |
0.5078 |
| H6 |
-0.1434 |
1.8214 |
1.4055 |
|
1.7557 |
1.4055 |
0.5053 |
| H7 |
-0.1434 |
1.8214 |
-1.4055 |
|
1.7557 |
-1.4055 |
0.5053 |
| H8 |
-0.8742 |
-1.0712 |
1.3947 |
|
-0.6960 |
1.3947 |
-1.1947 |
| H9 |
-0.8742 |
-1.0712 |
-1.3947 |
|
-0.6960 |
-1.3947 |
-1.1947 |
| H10 |
1.8522 |
-0.4694 |
0.0000 |
|
-1.0899 |
0.0000 |
1.5694 |
| H11 |
1.0225 |
-2.0838 |
0.0000 |
|
-2.3102 |
0.0000 |
0.2256 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3248 |
1.5190 |
2.0750 |
2.4705 |
1.0749 |
2.2090 |
2.3292 |
3.0200 |
2.6914 |
3.4561 |
| C2 |
1.3248 |
| 2.0750 |
1.5190 |
2.4705 |
2.2090 |
1.0749 |
3.0200 |
2.3292 |
2.6914 |
3.4561 |
| C3 |
1.5190 |
2.0750 |
|
1.5084 |
1.5083 |
2.3775 |
3.1453 |
1.0735 |
2.3152 |
2.2477 |
2.2040 |
| C4 |
2.0750 |
1.5190 |
1.5084 |
|
1.5083 |
3.1453 |
2.3775 |
2.3152 |
1.0735 |
2.2477 |
2.2040 |
| C5 |
2.4705 |
2.4705 |
1.5083 |
1.5083 |
| 3.3347 |
3.3347 |
2.2741 |
2.2741 |
1.0765 |
1.0794 |
| H6 |
1.0749 |
2.2090 |
2.3775 |
3.1453 |
3.3347 |
| 2.8111 |
2.9835 |
4.0918 |
3.3474 |
4.3111 |
| H7 |
2.2090 |
1.0749 |
3.1453 |
2.3775 |
3.3347 |
2.8111 |
| 4.0918 |
2.9835 |
3.3474 |
4.3111 |
| H8 |
2.3292 |
3.0200 |
1.0735 |
2.3152 |
2.2741 |
2.9835 |
4.0918 |
| 2.7894 |
3.1210 |
2.5628 |
| H9 |
3.0200 |
2.3292 |
2.3152 |
1.0735 |
2.2741 |
4.0918 |
2.9835 |
2.7894 |
| 3.1210 |
2.5628 |
| H10 |
2.6914 |
2.6914 |
2.2477 |
2.2477 |
1.0765 |
3.3474 |
3.3474 |
3.1210 |
3.1210 |
| 1.8152 |
| H11 |
3.4561 |
3.4561 |
2.2040 |
2.2040 |
1.0794 |
4.3111 |
4.3111 |
2.5628 |
2.5628 |
1.8152 |
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Maximum atom distance is 4.3111Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.465 |
|
C1 |
C3 |
C4 |
86.535 |
|
C1 |
C3 |
C5 |
109.387 |
|
C2 |
C1 |
C3 |
93.465 |
|
C2 |
C4 |
C3 |
86.535 |
|
C2 |
C4 |
C5 |
109.387 |
|
C3 |
C4 |
C5 |
59.997 |
|
C3 |
C5 |
C4 |
60.005 |
|
C4 |
C3 |
C5 |
59.997 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.736 |
|
C1 |
C3 |
H8 |
127.055 |
|
C2 |
C1 |
H6 |
133.736 |
|
C2 |
C4 |
H9 |
127.055 |
|
C3 |
C1 |
H6 |
132.105 |
|
C3 |
C4 |
H9 |
126.631 |
|
C3 |
C5 |
H10 |
119.892 |
|
C3 |
C5 |
H11 |
115.803 |
|
C4 |
C2 |
H7 |
132.105 |
|
C4 |
C3 |
H8 |
126.631 |
|
C4 |
C5 |
H10 |
119.892 |
|
C4 |
C5 |
H11 |
115.803 |
|
C5 |
C3 |
H8 |
122.584 |
|
C5 |
C4 |
H9 |
122.584 |
|
H10 |
C5 |
H11 |
114.694 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.