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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 C5H8 (Bicyclo[2.1.0]pentane)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 INChIKey=MHLPKAGDPWUOOT-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2449 |
-0.5365 |
0.7661 |
|
0.6211 |
-0.5110 |
-0.5365 |
| C2 |
-0.2449 |
-0.5365 |
-0.7661 |
|
-0.8023 |
0.0561 |
-0.5365 |
| C3 |
-0.2449 |
0.9930 |
0.7793 |
|
0.6334 |
-0.5159 |
0.9930 |
| C4 |
-0.2449 |
0.9930 |
-0.7793 |
|
-0.8146 |
0.0610 |
0.9930 |
| C5 |
0.9415 |
-1.0470 |
0.0000 |
|
0.3485 |
0.8746 |
-1.0470 |
| H6 |
-0.8015 |
-1.1783 |
1.4528 |
|
1.0530 |
-1.2823 |
-1.1783 |
| H7 |
-0.8015 |
-1.1783 |
-1.4528 |
|
-1.6463 |
-0.2068 |
-1.1783 |
| H8 |
0.6130 |
1.4703 |
1.2821 |
|
1.4179 |
0.0949 |
1.4703 |
| H9 |
0.6130 |
1.4703 |
-1.2821 |
|
-0.9642 |
1.0440 |
1.4703 |
| H10 |
-1.1707 |
1.4193 |
1.1915 |
|
0.6735 |
-1.5286 |
1.4193 |
| H11 |
-1.1707 |
1.4193 |
-1.1915 |
|
-1.5402 |
-0.6466 |
1.4193 |
| H12 |
1.8837 |
-0.4858 |
0.0000 |
|
0.6972 |
1.7499 |
-0.4858 |
| H13 |
1.0626 |
-2.1332 |
0.0000 |
|
0.3933 |
0.9872 |
-2.1332 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5322 |
1.5296 |
2.1743 |
1.5017 |
1.0924 |
2.3760 |
2.2427 |
2.9931 |
2.2053 |
2.9179 |
2.2628 |
2.2013 |
| C2 |
1.5322 |
| 2.1743 |
1.5296 |
1.5017 |
2.3760 |
1.0924 |
2.9931 |
2.2427 |
2.9179 |
2.2053 |
2.2628 |
2.2013 |
| C3 |
1.5296 |
2.1743 |
|
1.5587 |
2.4853 |
2.3405 |
3.1634 |
1.1029 |
2.2833 |
1.0995 |
2.2188 |
2.7064 |
3.4771 |
| C4 |
2.1743 |
1.5296 |
1.5587 |
| 2.4853 |
3.1634 |
2.3405 |
2.2833 |
1.1029 |
2.2188 |
1.0995 |
2.7064 |
3.4771 |
| C5 |
1.5017 |
1.5017 |
2.4853 |
2.4853 |
| 2.2729 |
2.2729 |
2.8441 |
2.8441 |
3.4589 |
3.4589 |
1.0967 |
1.0929 |
| H6 |
1.0924 |
2.3760 |
2.3405 |
3.1634 |
2.2729 |
| 2.9057 |
3.0075 |
4.0615 |
2.6367 |
3.7250 |
3.1305 |
2.5490 |
| H7 |
2.3760 |
1.0924 |
3.1634 |
2.3405 |
2.2729 |
2.9057 |
| 4.0615 |
3.0075 |
3.7250 |
2.6367 |
3.1305 |
2.5490 |
| H8 |
2.2427 |
2.9931 |
1.1029 |
2.2833 |
2.8441 |
3.0075 |
4.0615 |
| 2.5642 |
1.7867 |
3.0500 |
2.6617 |
3.8511 |
| H9 |
2.9931 |
2.2427 |
2.2833 |
1.1029 |
2.8441 |
4.0615 |
3.0075 |
2.5642 |
| 3.0500 |
1.7867 |
2.6617 |
3.8511 |
| H10 |
2.2053 |
2.9179 |
1.0995 |
2.2188 |
3.4589 |
2.6367 |
3.7250 |
1.7867 |
3.0500 |
| 2.3829 |
3.7919 |
4.3621 |
| H11 |
2.9179 |
2.2053 |
2.2188 |
1.0995 |
3.4589 |
3.7250 |
2.6367 |
3.0500 |
1.7867 |
2.3829 |
| 3.7919 |
4.3621 |
| H12 |
2.2628 |
2.2628 |
2.7064 |
2.7064 |
1.0967 |
3.1305 |
3.1305 |
2.6617 |
2.6617 |
3.7919 |
3.7919 |
| 1.8407 |
| H13 |
2.2013 |
2.2013 |
3.4771 |
3.4771 |
1.0929 |
2.5490 |
2.5490 |
3.8511 |
3.8511 |
4.3621 |
4.3621 |
1.8407 |
|
Maximum atom distance is 4.3621Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.496 |
|
C1 |
C2 |
C5 |
59.325 |
|
C1 |
C3 |
C4 |
89.504 |
|
C1 |
C5 |
C2 |
61.350 |
|
C2 |
C1 |
C3 |
90.496 |
|
C2 |
C1 |
C5 |
59.325 |
|
C2 |
C4 |
C3 |
89.504 |
|
C3 |
C1 |
C5 |
110.144 |
|
C4 |
C2 |
C5 |
110.144 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.952 |
|
C1 |
C3 |
H8 |
115.895 |
|
C1 |
C3 |
H10 |
113.015 |
|
C1 |
C5 |
H12 |
120.314 |
|
C1 |
C5 |
H13 |
115.180 |
|
C2 |
C1 |
H6 |
128.952 |
|
C2 |
C4 |
H9 |
115.895 |
|
C2 |
C4 |
H11 |
113.015 |
|
C2 |
C5 |
H12 |
120.314 |
|
C2 |
C5 |
H13 |
115.180 |
|
C3 |
C1 |
H6 |
125.593 |
|
C3 |
C4 |
H9 |
117.119 |
|
C3 |
C4 |
H11 |
112.014 |
|
C4 |
C2 |
H7 |
125.593 |
|
C4 |
C3 |
H8 |
117.119 |
|
C4 |
C3 |
H10 |
112.014 |
|
C5 |
C1 |
H6 |
121.570 |
|
C5 |
C2 |
H7 |
121.570 |
|
H8 |
C3 |
H10 |
108.439 |
|
H9 |
C4 |
H11 |
108.439 |
|
H12 |
C5 |
H13 |
114.418 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.