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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2645 |
1.0494 |
0.6740 |
|
0.5372 |
-0.4854 |
1.0494 |
| C2 |
-0.2645 |
1.0494 |
-0.6740 |
|
-0.7240 |
-0.0095 |
1.0494 |
| C3 |
-0.2645 |
-0.4669 |
0.7647 |
|
0.6220 |
-0.5175 |
-0.4669 |
| C4 |
-0.2645 |
-0.4669 |
-0.7647 |
|
-0.8088 |
0.0225 |
-0.4669 |
| C5 |
0.9250 |
-0.9952 |
0.0000 |
|
0.3266 |
0.8654 |
-0.9952 |
| H6 |
-0.1943 |
1.8015 |
1.4470 |
|
1.2852 |
-0.6927 |
1.8015 |
| H7 |
-0.1943 |
1.8015 |
-1.4470 |
|
-1.4223 |
0.3291 |
1.8015 |
| H8 |
-0.8652 |
-1.0545 |
1.4436 |
|
1.0451 |
-1.3192 |
-1.0545 |
| H9 |
-0.8652 |
-1.0545 |
-1.4436 |
|
-1.6561 |
-0.2998 |
-1.0545 |
| H10 |
1.8600 |
-0.4380 |
0.0000 |
|
0.6568 |
1.7402 |
-0.4380 |
| H11 |
1.0571 |
-2.0755 |
0.0000 |
|
0.3732 |
0.9890 |
-2.0755 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3480 |
1.5190 |
2.0902 |
2.4596 |
1.0808 |
2.2514 |
2.3193 |
3.0449 |
2.6796 |
3.4591 |
| C2 |
1.3480 |
| 2.0902 |
1.5190 |
2.4596 |
2.2514 |
1.0808 |
3.0449 |
2.3193 |
2.6796 |
3.4591 |
| C3 |
1.5190 |
2.0902 |
|
1.5293 |
1.5095 |
2.3698 |
3.1689 |
1.0803 |
2.3627 |
2.2582 |
2.2178 |
| C4 |
2.0902 |
1.5190 |
1.5293 |
|
1.5095 |
3.1689 |
2.3698 |
2.3627 |
1.0803 |
2.2582 |
2.2178 |
| C5 |
2.4596 |
2.4596 |
1.5095 |
1.5095 |
| 3.3419 |
3.3419 |
2.3005 |
2.3005 |
1.0885 |
1.0883 |
| H6 |
1.0808 |
2.2514 |
2.3698 |
3.1689 |
3.3419 |
| 2.8939 |
2.9337 |
4.1185 |
3.3659 |
4.3233 |
| H7 |
2.2514 |
1.0808 |
3.1689 |
2.3698 |
3.3419 |
2.8939 |
| 4.1185 |
2.9337 |
3.3659 |
4.3233 |
| H8 |
2.3193 |
3.0449 |
1.0803 |
2.3627 |
2.3005 |
2.9337 |
4.1185 |
| 2.8871 |
3.1450 |
2.6118 |
| H9 |
3.0449 |
2.3193 |
2.3627 |
1.0803 |
2.3005 |
4.1185 |
2.9337 |
2.8871 |
| 3.1450 |
2.6118 |
| H10 |
2.6796 |
2.6796 |
2.2582 |
2.2582 |
1.0885 |
3.3659 |
3.3659 |
3.1450 |
3.1450 |
| 1.8237 |
| H11 |
3.4591 |
3.4591 |
2.2178 |
2.2178 |
1.0883 |
4.3233 |
4.3233 |
2.6118 |
2.6118 |
1.8237 |
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Maximum atom distance is 4.3233Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.422 |
|
C1 |
C3 |
C4 |
86.578 |
|
C1 |
C3 |
C5 |
108.610 |
|
C2 |
C1 |
C3 |
93.422 |
|
C2 |
C4 |
C3 |
86.578 |
|
C2 |
C4 |
C5 |
108.610 |
|
C3 |
C4 |
C5 |
59.565 |
|
C3 |
C5 |
C4 |
60.869 |
|
C4 |
C3 |
C5 |
59.565 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
135.659 |
|
C1 |
C3 |
H8 |
125.482 |
|
C2 |
C1 |
H6 |
135.659 |
|
C2 |
C4 |
H9 |
125.482 |
|
C3 |
C1 |
H6 |
130.690 |
|
C3 |
C4 |
H9 |
128.936 |
|
C3 |
C5 |
H10 |
119.851 |
|
C3 |
C5 |
H11 |
116.298 |
|
C4 |
C2 |
H7 |
130.690 |
|
C4 |
C3 |
H8 |
128.936 |
|
C4 |
C5 |
H10 |
119.851 |
|
C4 |
C5 |
H11 |
116.298 |
|
C5 |
C3 |
H8 |
124.483 |
|
C5 |
C4 |
H9 |
124.483 |
|
H10 |
C5 |
H11 |
113.819 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.