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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
MP2=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2771 |
1.0669 |
0.6827 |
|
0.5414 |
-0.4997 |
1.0669 |
| C2 |
-0.2771 |
1.0669 |
-0.6827 |
|
-0.7365 |
-0.0189 |
1.0669 |
| C3 |
-0.2771 |
-0.4807 |
0.7837 |
|
0.6359 |
-0.5353 |
-0.4807 |
| C4 |
-0.2771 |
-0.4807 |
-0.7837 |
|
-0.8311 |
0.0167 |
-0.4807 |
| C5 |
0.9508 |
-1.0036 |
0.0000 |
|
0.3348 |
0.8899 |
-1.0036 |
| H6 |
-0.1273 |
1.8378 |
1.4264 |
|
1.2902 |
-0.6215 |
1.8378 |
| H7 |
-0.1273 |
1.8378 |
-1.4264 |
|
-1.3799 |
0.3832 |
1.8378 |
| H8 |
-0.8730 |
-1.0963 |
1.4383 |
|
1.0387 |
-1.3236 |
-1.0963 |
| H9 |
-0.8730 |
-1.0963 |
-1.4383 |
|
-1.6536 |
-0.3106 |
-1.0963 |
| H10 |
1.8592 |
-0.4120 |
0.0000 |
|
0.6547 |
1.7401 |
-0.4120 |
| H11 |
1.0859 |
-2.0834 |
0.0000 |
|
0.3824 |
1.0163 |
-2.0834 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3653 |
1.5509 |
2.1320 |
2.5022 |
1.0816 |
2.2505 |
2.3676 |
3.0876 |
2.6864 |
3.4997 |
| C2 |
1.3653 |
| 2.1320 |
1.5509 |
2.5022 |
2.2505 |
1.0816 |
3.0876 |
2.3676 |
2.6864 |
3.4997 |
| C3 |
1.5509 |
2.1320 |
|
1.5674 |
1.5477 |
2.4106 |
3.2066 |
1.0782 |
2.3815 |
2.2765 |
2.2451 |
| C4 |
2.1320 |
1.5509 |
1.5674 |
|
1.5477 |
3.2066 |
2.4106 |
2.3815 |
1.0782 |
2.2765 |
2.2451 |
| C5 |
2.5022 |
2.5022 |
1.5477 |
1.5477 |
| 3.3572 |
3.3572 |
2.3246 |
2.3246 |
1.0840 |
1.0882 |
| H6 |
1.0816 |
2.2505 |
2.4106 |
3.2066 |
3.3572 |
| 2.8528 |
3.0274 |
4.1679 |
3.3230 |
4.3453 |
| H7 |
2.2505 |
1.0816 |
3.2066 |
2.4106 |
3.3572 |
2.8528 |
| 4.1679 |
3.0274 |
3.3230 |
4.3453 |
| H8 |
2.3676 |
3.0876 |
1.0782 |
2.3815 |
2.3246 |
3.0274 |
4.1679 |
| 2.8766 |
3.1626 |
2.6231 |
| H9 |
3.0876 |
2.3676 |
2.3815 |
1.0782 |
2.3246 |
4.1679 |
3.0274 |
2.8766 |
| 3.1626 |
2.6231 |
| H10 |
2.6864 |
2.6864 |
2.2765 |
2.2765 |
1.0840 |
3.3230 |
3.3230 |
3.1626 |
3.1626 |
| 1.8416 |
| H11 |
3.4997 |
3.4997 |
2.2451 |
2.2451 |
1.0882 |
4.3453 |
4.3453 |
2.6231 |
2.6231 |
1.8416 |
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Maximum atom distance is 4.3453Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.735 |
|
C1 |
C3 |
C4 |
86.265 |
|
C1 |
C3 |
C5 |
107.708 |
|
C2 |
C1 |
C3 |
93.735 |
|
C2 |
C4 |
C3 |
86.265 |
|
C2 |
C4 |
C5 |
107.708 |
|
C3 |
C4 |
C5 |
59.578 |
|
C3 |
C5 |
C4 |
60.844 |
|
C4 |
C3 |
C5 |
59.578 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.443 |
|
C1 |
C3 |
H8 |
127.535 |
|
C2 |
C1 |
H6 |
133.443 |
|
C2 |
C4 |
H9 |
127.535 |
|
C3 |
C1 |
H6 |
131.791 |
|
C3 |
C4 |
H9 |
127.379 |
|
C3 |
C5 |
H10 |
118.713 |
|
C3 |
C5 |
H11 |
115.703 |
|
C4 |
C2 |
H7 |
131.791 |
|
C4 |
C3 |
H8 |
127.379 |
|
C4 |
C5 |
H10 |
118.713 |
|
C4 |
C5 |
H11 |
115.703 |
|
C5 |
C3 |
H8 |
123.576 |
|
C5 |
C4 |
H9 |
123.576 |
|
H10 |
C5 |
H11 |
115.947 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.