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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 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
CCD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2772 |
1.0707 |
0.6801 |
|
0.5400 |
-0.4977 |
1.0707 |
| C2 |
-0.2772 |
1.0707 |
-0.6801 |
|
-0.7341 |
-0.0216 |
1.0707 |
| C3 |
-0.2772 |
-0.4846 |
0.7827 |
|
0.6361 |
-0.5337 |
-0.4846 |
| C4 |
-0.2772 |
-0.4846 |
-0.7827 |
|
-0.8302 |
0.0143 |
-0.4846 |
| C5 |
0.9546 |
-1.0042 |
0.0000 |
|
0.3342 |
0.8942 |
-1.0042 |
| H6 |
-0.1450 |
1.8434 |
1.4290 |
|
1.2878 |
-0.6360 |
1.8434 |
| H7 |
-0.1450 |
1.8434 |
-1.4290 |
|
-1.3893 |
0.3644 |
1.8434 |
| H8 |
-0.8721 |
-1.0985 |
1.4447 |
|
1.0480 |
-1.3226 |
-1.0985 |
| H9 |
-0.8721 |
-1.0985 |
-1.4447 |
|
-1.6586 |
-0.3112 |
-1.0985 |
| H10 |
1.8653 |
-0.4108 |
0.0000 |
|
0.6530 |
1.7473 |
-0.4108 |
| H11 |
1.0945 |
-2.0862 |
0.0000 |
|
0.3831 |
1.0252 |
-2.0862 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3602 |
1.5587 |
2.1351 |
2.5070 |
1.0842 |
2.2501 |
2.3756 |
3.0942 |
2.6922 |
3.5086 |
| C2 |
1.3602 |
| 2.1351 |
1.5587 |
2.5070 |
2.2501 |
1.0842 |
3.0942 |
2.3756 |
2.6922 |
3.5086 |
| C3 |
1.5587 |
2.1351 |
|
1.5654 |
1.5492 |
2.4197 |
3.2139 |
1.0812 |
2.3858 |
2.2822 |
2.2493 |
| C4 |
2.1351 |
1.5587 |
1.5654 |
|
1.5492 |
3.2139 |
2.4197 |
2.3858 |
1.0812 |
2.2822 |
2.2493 |
| C5 |
2.5070 |
2.5070 |
1.5492 |
1.5492 |
| 3.3705 |
3.3705 |
2.3308 |
2.3308 |
1.0870 |
1.0910 |
| H6 |
1.0842 |
2.2501 |
2.4197 |
3.2139 |
3.3705 |
| 2.8580 |
3.0304 |
4.1763 |
3.3414 |
4.3612 |
| H7 |
2.2501 |
1.0842 |
3.2139 |
2.4197 |
3.3705 |
2.8580 |
| 4.1763 |
3.0304 |
3.3414 |
4.3612 |
| H8 |
2.3756 |
3.0942 |
1.0812 |
2.3858 |
2.3308 |
3.0304 |
4.1763 |
| 2.8894 |
3.1707 |
2.6325 |
| H9 |
3.0942 |
2.3756 |
2.3858 |
1.0812 |
2.3308 |
4.1763 |
3.0304 |
2.8894 |
| 3.1707 |
2.6325 |
| H10 |
2.6922 |
2.6922 |
2.2822 |
2.2822 |
1.0870 |
3.3414 |
3.3414 |
3.1707 |
3.1707 |
| 1.8442 |
| H11 |
3.5086 |
3.5086 |
2.2493 |
2.2493 |
1.0910 |
4.3612 |
4.3612 |
2.6325 |
2.6325 |
1.8442 |
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Maximum atom distance is 4.3612Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.775 |
|
C1 |
C3 |
C4 |
86.225 |
|
C1 |
C3 |
C5 |
107.542 |
|
C2 |
C1 |
C3 |
93.775 |
|
C2 |
C4 |
C3 |
86.225 |
|
C2 |
C4 |
C5 |
107.542 |
|
C3 |
C4 |
C5 |
59.652 |
|
C3 |
C5 |
C4 |
60.695 |
|
C4 |
C3 |
C5 |
59.652 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.691 |
|
C1 |
C3 |
H8 |
127.362 |
|
C2 |
C1 |
H6 |
133.691 |
|
C2 |
C4 |
H9 |
127.362 |
|
C3 |
C1 |
H6 |
131.735 |
|
C3 |
C4 |
H9 |
127.757 |
|
C3 |
C5 |
H10 |
118.888 |
|
C3 |
C5 |
H11 |
115.759 |
|
C4 |
C2 |
H7 |
131.735 |
|
C4 |
C3 |
H8 |
127.757 |
|
C4 |
C5 |
H10 |
118.888 |
|
C4 |
C5 |
H11 |
115.759 |
|
C5 |
C3 |
H8 |
123.809 |
|
C5 |
C4 |
H9 |
123.809 |
|
H10 |
C5 |
H11 |
115.720 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.