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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 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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2490 |
-0.5431 |
0.7647 |
|
-0.4106 |
0.7647 |
-0.4340 |
| C2 |
-0.2490 |
-0.5431 |
-0.7647 |
|
-0.4106 |
-0.7647 |
-0.4340 |
| C3 |
-0.2490 |
0.9957 |
0.7843 |
|
1.0166 |
0.7843 |
0.1413 |
| C4 |
-0.2490 |
0.9957 |
-0.7843 |
|
1.0166 |
-0.7843 |
0.1413 |
| C5 |
0.9542 |
-1.0405 |
0.0000 |
|
-1.3217 |
0.0000 |
0.4960 |
| H6 |
-0.7934 |
-1.1806 |
1.4476 |
|
-0.7983 |
1.4476 |
-1.1772 |
| H7 |
-0.7934 |
-1.1806 |
-1.4476 |
|
-0.7983 |
-1.4476 |
-1.1772 |
| H8 |
0.6023 |
1.4650 |
1.2801 |
|
1.1335 |
1.2801 |
1.1064 |
| H9 |
0.6023 |
1.4650 |
-1.2801 |
|
1.1335 |
-1.2801 |
1.1064 |
| H10 |
-1.1673 |
1.4160 |
1.1918 |
|
1.7497 |
1.1918 |
-0.5532 |
| H11 |
-1.1673 |
1.4160 |
-1.1918 |
|
1.7497 |
-1.1918 |
-0.5532 |
| H12 |
1.8804 |
-0.4744 |
0.0000 |
|
-1.1431 |
0.0000 |
1.5667 |
| H13 |
1.0877 |
-2.1153 |
0.0000 |
|
-2.3685 |
0.0000 |
0.2180 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5295 |
1.5390 |
2.1835 |
1.5099 |
1.0812 |
2.3658 |
2.2412 |
2.9897 |
2.2054 |
2.9171 |
2.2637 |
2.2008 |
| C2 |
1.5295 |
| 2.1835 |
1.5390 |
1.5099 |
2.3658 |
1.0812 |
2.9897 |
2.2412 |
2.9171 |
2.2054 |
2.2637 |
2.2008 |
| C3 |
1.5390 |
2.1835 |
|
1.5686 |
2.4918 |
2.3394 |
3.1645 |
1.0912 |
2.2818 |
1.0890 |
2.2192 |
2.7039 |
3.4757 |
| C4 |
2.1835 |
1.5390 |
1.5686 |
| 2.4918 |
3.1645 |
2.3394 |
2.2818 |
1.0912 |
2.2192 |
1.0890 |
2.7039 |
3.4757 |
| C5 |
1.5099 |
1.5099 |
2.4918 |
2.4918 |
| 2.2736 |
2.2736 |
2.8354 |
2.8354 |
3.4576 |
3.4576 |
1.0855 |
1.0831 |
| H6 |
1.0812 |
2.3658 |
2.3394 |
3.1645 |
2.2736 |
| 2.8952 |
2.9959 |
4.0481 |
2.6358 |
3.7213 |
3.1215 |
2.5510 |
| H7 |
2.3658 |
1.0812 |
3.1645 |
2.3394 |
2.2736 |
2.8952 |
| 4.0481 |
2.9959 |
3.7213 |
2.6358 |
3.1215 |
2.5510 |
| H8 |
2.2412 |
2.9897 |
1.0912 |
2.2818 |
2.8354 |
2.9959 |
4.0481 |
| 2.5602 |
1.7725 |
3.0404 |
2.6521 |
3.8331 |
| H9 |
2.9897 |
2.2412 |
2.2818 |
1.0912 |
2.8354 |
4.0481 |
2.9959 |
2.5602 |
| 3.0404 |
1.7725 |
2.6521 |
3.8331 |
| H10 |
2.2054 |
2.9171 |
1.0890 |
2.2192 |
3.4576 |
2.6358 |
3.7213 |
1.7725 |
3.0404 |
| 2.3835 |
3.7792 |
4.3561 |
| H11 |
2.9171 |
2.2054 |
2.2192 |
1.0890 |
3.4576 |
3.7213 |
2.6358 |
3.0404 |
1.7725 |
2.3835 |
| 3.7792 |
4.3561 |
| H12 |
2.2637 |
2.2637 |
2.7039 |
2.7039 |
1.0855 |
3.1215 |
3.1215 |
2.6521 |
2.6521 |
3.7792 |
3.7792 |
| 1.8223 |
| H13 |
2.2008 |
2.2008 |
3.4757 |
3.4757 |
1.0831 |
2.5510 |
2.5510 |
3.8331 |
3.8331 |
4.3561 |
4.3561 |
1.8223 |
|
Maximum atom distance is 4.3561Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.728 |
|
C1 |
C2 |
C5 |
59.571 |
|
C1 |
C3 |
C4 |
89.272 |
|
C1 |
C5 |
C2 |
60.858 |
|
C2 |
C1 |
C3 |
90.728 |
|
C2 |
C1 |
C5 |
59.571 |
|
C2 |
C4 |
C3 |
89.272 |
|
C3 |
C1 |
C5 |
109.621 |
|
C4 |
C2 |
C5 |
109.621 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.166 |
|
C1 |
C3 |
H8 |
115.835 |
|
C1 |
C3 |
H10 |
112.993 |
|
C1 |
C5 |
H12 |
120.543 |
|
C1 |
C5 |
H13 |
115.159 |
|
C2 |
C1 |
H6 |
129.166 |
|
C2 |
C4 |
H9 |
115.835 |
|
C2 |
C4 |
H11 |
112.993 |
|
C2 |
C5 |
H12 |
120.543 |
|
C2 |
C5 |
H13 |
115.159 |
|
C3 |
C1 |
H6 |
125.559 |
|
C3 |
C4 |
H9 |
117.021 |
|
C3 |
C4 |
H11 |
111.973 |
|
C4 |
C2 |
H7 |
125.559 |
|
C4 |
C3 |
H8 |
117.021 |
|
C4 |
C3 |
H10 |
111.973 |
|
C5 |
C1 |
H6 |
121.793 |
|
C5 |
C2 |
H7 |
121.793 |
|
H8 |
C3 |
H10 |
108.780 |
|
H9 |
C4 |
H11 |
108.780 |
|
H12 |
C5 |
H13 |
114.347 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.