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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
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2682 |
1.0568 |
0.6706 |
|
0.5335 |
-0.4868 |
1.0568 |
| C2 |
-0.2682 |
1.0568 |
-0.6706 |
|
-0.7220 |
-0.0153 |
1.0568 |
| C3 |
-0.2682 |
-0.4622 |
0.7607 |
|
0.6179 |
-0.5185 |
-0.4622 |
| C4 |
-0.2682 |
-0.4622 |
-0.7607 |
|
-0.8064 |
0.0164 |
-0.4622 |
| C5 |
0.9267 |
-1.0110 |
0.0000 |
|
0.3258 |
0.8675 |
-1.0110 |
| H6 |
-0.1325 |
1.8242 |
1.4236 |
|
1.2861 |
-0.6246 |
1.8242 |
| H7 |
-0.1325 |
1.8242 |
-1.4236 |
|
-1.3793 |
0.3764 |
1.8242 |
| H8 |
-0.8783 |
-1.0821 |
1.4044 |
|
1.0059 |
-1.3160 |
-1.0821 |
| H9 |
-0.8783 |
-1.0821 |
-1.4044 |
|
-1.6235 |
-0.3285 |
-1.0821 |
| H10 |
1.8626 |
-0.4591 |
0.0000 |
|
0.6549 |
1.7437 |
-0.4591 |
| H11 |
1.0347 |
-2.0947 |
0.0000 |
|
0.3638 |
0.9687 |
-2.0947 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3412 |
1.5216 |
2.0871 |
2.4805 |
1.0836 |
2.2344 |
2.3421 |
3.0418 |
2.6996 |
3.4755 |
| C2 |
1.3412 |
| 2.0871 |
1.5216 |
2.4805 |
2.2344 |
1.0836 |
3.0418 |
2.3421 |
2.6996 |
3.4755 |
| C3 |
1.5216 |
2.0871 |
|
1.5214 |
1.5190 |
2.3844 |
3.1649 |
1.0821 |
2.3333 |
2.2625 |
2.2229 |
| C4 |
2.0871 |
1.5216 |
1.5214 |
|
1.5190 |
3.1649 |
2.3844 |
2.3333 |
1.0821 |
2.2625 |
2.2229 |
| C5 |
2.4805 |
2.4805 |
1.5190 |
1.5190 |
| 3.3447 |
3.3447 |
2.2881 |
2.2881 |
1.0866 |
1.0891 |
| H6 |
1.0836 |
2.2344 |
2.3844 |
3.1649 |
3.3447 |
| 2.8471 |
3.0005 |
4.1231 |
3.3497 |
4.3298 |
| H7 |
2.2344 |
1.0836 |
3.1649 |
2.3844 |
3.3447 |
2.8471 |
| 4.1231 |
3.0005 |
3.3497 |
4.3298 |
| H8 |
2.3421 |
3.0418 |
1.0821 |
2.3333 |
2.2881 |
3.0005 |
4.1231 |
| 2.8088 |
3.1422 |
2.5802 |
| H9 |
3.0418 |
2.3421 |
2.3333 |
1.0821 |
2.2881 |
4.1231 |
3.0005 |
2.8088 |
| 3.1422 |
2.5802 |
| H10 |
2.6996 |
2.6996 |
2.2625 |
2.2625 |
1.0866 |
3.3497 |
3.3497 |
3.1422 |
3.1422 |
| 1.8333 |
| H11 |
3.4755 |
3.4755 |
2.2229 |
2.2229 |
1.0891 |
4.3298 |
4.3298 |
2.5802 |
2.5802 |
1.8333 |
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Maximum atom distance is 4.3298Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.396 |
|
C1 |
C3 |
C4 |
86.604 |
|
C1 |
C3 |
C5 |
109.330 |
|
C2 |
C1 |
C3 |
93.396 |
|
C2 |
C4 |
C3 |
86.604 |
|
C2 |
C4 |
C5 |
109.330 |
|
C3 |
C4 |
C5 |
59.948 |
|
C3 |
C5 |
C4 |
60.103 |
|
C4 |
C3 |
C5 |
59.948 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
134.016 |
|
C1 |
C3 |
H8 |
127.381 |
|
C2 |
C1 |
H6 |
134.016 |
|
C2 |
C4 |
H9 |
127.381 |
|
C3 |
C1 |
H6 |
131.742 |
|
C3 |
C4 |
H9 |
126.502 |
|
C3 |
C5 |
H10 |
119.604 |
|
C3 |
C5 |
H11 |
115.949 |
|
C4 |
C2 |
H7 |
131.742 |
|
C4 |
C3 |
H8 |
126.502 |
|
C4 |
C5 |
H10 |
119.604 |
|
C4 |
C5 |
H11 |
115.949 |
|
C5 |
C3 |
H8 |
122.305 |
|
C5 |
C4 |
H9 |
122.305 |
|
H10 |
C5 |
H11 |
114.833 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.