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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 (1,3-Cyclopentadiene)
1A1 C2V
1910171554
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 INChIKey=ZSWFCLXCOIISFI-UHFFFAOYSA-N
mPW1PW91/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.8750 |
0.0000 |
1.8722 |
|
1.8722 |
0.8750 |
0.0000 |
| H2 |
-0.8750 |
0.0000 |
1.8722 |
|
1.8722 |
-0.8750 |
0.0000 |
| H3 |
0.0000 |
2.2056 |
0.6085 |
|
0.6085 |
0.0000 |
2.2056 |
| H4 |
0.0000 |
-2.2056 |
0.6085 |
|
0.6085 |
0.0000 |
-2.2056 |
| H5 |
0.0000 |
1.3464 |
-1.8783 |
|
-1.8783 |
0.0000 |
1.3464 |
| H6 |
0.0000 |
-1.3464 |
-1.8783 |
|
-1.8783 |
0.0000 |
-1.3464 |
| C7 |
0.0000 |
1.1743 |
0.2816 |
|
0.2816 |
0.0000 |
1.1743 |
| C8 |
0.0000 |
-1.1743 |
0.2816 |
|
0.2816 |
0.0000 |
-1.1743 |
| C9 |
0.0000 |
0.0000 |
1.2095 |
|
1.2095 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.7316 |
-0.9867 |
|
-0.9867 |
0.0000 |
0.7316 |
| C11 |
0.0000 |
-0.7316 |
-0.9867 |
|
-0.9867 |
0.0000 |
-0.7316 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
C9 |
C10 |
C11 |
| H1 |
| 1.7500 |
2.6883 |
2.6883 |
4.0798 |
4.0798 |
2.1621 |
2.1621 |
1.0976 |
3.0780 |
3.0780 |
| H2 |
1.7500 |
| 2.6883 |
2.6883 |
4.0798 |
4.0798 |
2.1621 |
2.1621 |
1.0976 |
3.0780 |
3.0780 |
| H3 |
2.6883 |
2.6883 |
| 4.4111 |
2.6310 |
4.3359 |
1.0818 |
3.3956 |
2.2860 |
2.1719 |
3.3424 |
| H4 |
2.6883 |
2.6883 |
4.4111 |
| 4.3359 |
2.6310 |
3.3956 |
1.0818 |
2.2860 |
3.3424 |
2.1719 |
| H5 |
4.0798 |
4.0798 |
2.6310 |
4.3359 |
| 2.6927 |
2.1667 |
3.3194 |
3.3686 |
1.0830 |
2.2612 |
| H6 |
4.0798 |
4.0798 |
4.3359 |
2.6310 |
2.6927 |
| 3.3194 |
2.1667 |
3.3686 |
2.2612 |
1.0830 |
| C7 |
2.1621 |
2.1621 |
1.0818 |
3.3956 |
2.1667 |
3.3194 |
| 2.3486 |
1.4967 |
1.3433 |
2.2894 |
| C8 |
2.1621 |
2.1621 |
3.3956 |
1.0818 |
3.3194 |
2.1667 |
2.3486 |
|
1.4967 |
2.2894 |
1.3433 |
| C9 |
1.0976 |
1.0976 |
2.2860 |
2.2860 |
3.3686 |
3.3686 |
1.4967 |
1.4967 |
| 2.3149 |
2.3149 |
| C10 |
3.0780 |
3.0780 |
2.1719 |
3.3424 |
1.0830 |
2.2612 |
1.3433 |
2.2894 |
2.3149 |
|
1.4633 |
| C11 |
3.0780 |
3.0780 |
3.3424 |
2.1719 |
2.2612 |
1.0830 |
2.2894 |
1.3433 |
2.3149 |
1.4633 |
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Maximum atom distance is 4.4111Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C9 |
C8 |
103.366 |
|
C7 |
C10 |
C11 |
109.241 |
|
C8 |
C11 |
C10 |
109.241 |
|
C9 |
C7 |
C10 |
109.076 |
|
C9 |
C8 |
C11 |
109.076 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H2 |
105.724 |
|
H1 |
C9 |
C7 |
111.982 |
|
H1 |
C9 |
C8 |
111.982 |
|
H2 |
C9 |
C7 |
111.982 |
|
H2 |
C9 |
C8 |
111.982 |
|
H3 |
C7 |
C9 |
124.094 |
|
H3 |
C7 |
C10 |
126.830 |
|
H4 |
C8 |
C9 |
124.094 |
|
H4 |
C8 |
C11 |
126.830 |
|
H5 |
C10 |
C7 |
126.174 |
|
H5 |
C10 |
C11 |
124.585 |
|
H6 |
C11 |
C8 |
126.174 |
|
H6 |
C11 |
C10 |
124.585 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.