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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2756 |
1.0615 |
0.6748 |
|
0.5349 |
-0.4951 |
1.0615 |
| C2 |
-0.2756 |
1.0615 |
-0.6748 |
|
-0.7286 |
-0.0209 |
1.0615 |
| C3 |
-0.2756 |
-0.4784 |
0.7744 |
|
0.6282 |
-0.5302 |
-0.4784 |
| C4 |
-0.2756 |
-0.4784 |
-0.7744 |
|
-0.8219 |
0.0141 |
-0.4784 |
| C5 |
0.9512 |
-0.9976 |
0.0000 |
|
0.3342 |
0.8905 |
-0.9976 |
| H6 |
-0.1515 |
1.8306 |
1.4230 |
|
1.2790 |
-0.6419 |
1.8306 |
| H7 |
-0.1515 |
1.8306 |
-1.4230 |
|
-1.3855 |
0.3581 |
1.8306 |
| H8 |
-0.8678 |
-1.0967 |
1.4298 |
|
1.0337 |
-1.3149 |
-1.0967 |
| H9 |
-0.8678 |
-1.0967 |
-1.4298 |
|
-1.6436 |
-0.3101 |
-1.0967 |
| H10 |
1.8567 |
-0.4025 |
0.0000 |
|
0.6524 |
1.7383 |
-0.4025 |
| H11 |
1.0892 |
-2.0768 |
0.0000 |
|
0.3827 |
1.0198 |
-2.0768 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3496 |
1.5432 |
2.1146 |
2.4901 |
1.0801 |
2.2377 |
2.3620 |
3.0722 |
2.6731 |
3.4882 |
| C2 |
1.3496 |
| 2.1146 |
1.5432 |
2.4901 |
2.2377 |
1.0801 |
3.0722 |
2.3620 |
2.6731 |
3.4882 |
| C3 |
1.5432 |
2.1146 |
|
1.5489 |
1.5409 |
2.4016 |
3.1899 |
1.0782 |
2.3647 |
2.2699 |
2.2400 |
| C4 |
2.1146 |
1.5432 |
1.5489 |
|
1.5409 |
3.1899 |
2.4016 |
2.3647 |
1.0782 |
2.2699 |
2.2400 |
| C5 |
2.4901 |
2.4901 |
1.5409 |
1.5409 |
| 3.3526 |
3.3526 |
2.3158 |
2.3158 |
1.0836 |
1.0880 |
| H6 |
1.0801 |
2.2377 |
2.4016 |
3.1899 |
3.3526 |
| 2.8460 |
3.0137 |
4.1498 |
3.3233 |
4.3396 |
| H7 |
2.2377 |
1.0801 |
3.1899 |
2.4016 |
3.3526 |
2.8460 |
| 4.1498 |
3.0137 |
3.3233 |
4.3396 |
| H8 |
2.3620 |
3.0722 |
1.0782 |
2.3647 |
2.3158 |
3.0137 |
4.1498 |
| 2.8596 |
3.1543 |
2.6144 |
| H9 |
3.0722 |
2.3620 |
2.3647 |
1.0782 |
2.3158 |
4.1498 |
3.0137 |
2.8596 |
| 3.1543 |
2.6144 |
| H10 |
2.6731 |
2.6731 |
2.2699 |
2.2699 |
1.0836 |
3.3233 |
3.3233 |
3.1543 |
3.1543 |
| 1.8419 |
| H11 |
3.4882 |
3.4882 |
2.2400 |
2.2400 |
1.0880 |
4.3396 |
4.3396 |
2.6144 |
2.6144 |
1.8419 |
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Maximum atom distance is 4.3396Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.703 |
|
C1 |
C3 |
C4 |
86.297 |
|
C1 |
C3 |
C5 |
107.686 |
|
C2 |
C1 |
C3 |
93.703 |
|
C2 |
C4 |
C3 |
86.297 |
|
C2 |
C4 |
C5 |
107.686 |
|
C3 |
C4 |
C5 |
59.828 |
|
C3 |
C5 |
C4 |
60.343 |
|
C4 |
C3 |
C5 |
59.828 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.844 |
|
C1 |
C3 |
H8 |
127.700 |
|
C2 |
C1 |
H6 |
133.844 |
|
C2 |
C4 |
H9 |
127.700 |
|
C3 |
C1 |
H6 |
131.744 |
|
C3 |
C4 |
H9 |
127.433 |
|
C3 |
C5 |
H10 |
118.701 |
|
C3 |
C5 |
H11 |
115.801 |
|
C4 |
C2 |
H7 |
131.744 |
|
C4 |
C3 |
H8 |
127.433 |
|
C4 |
C5 |
H10 |
118.701 |
|
C4 |
C5 |
H11 |
115.801 |
|
C5 |
C3 |
H8 |
123.335 |
|
C5 |
C4 |
H9 |
123.335 |
|
H10 |
C5 |
H11 |
116.026 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.