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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
PBEPBE/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.8947 |
0.0000 |
1.8854 |
|
1.8854 |
0.8947 |
0.0000 |
H2 |
-0.8947 |
0.0000 |
1.8854 |
|
1.8854 |
-0.8947 |
0.0000 |
H3 |
0.0000 |
2.2295 |
0.6203 |
|
0.6203 |
0.0000 |
2.2295 |
H4 |
0.0000 |
-2.2295 |
0.6203 |
|
0.6203 |
0.0000 |
-2.2295 |
H5 |
0.0000 |
1.3534 |
-1.9025 |
|
-1.9025 |
0.0000 |
1.3534 |
H6 |
0.0000 |
-1.3534 |
-1.9025 |
|
-1.9025 |
0.0000 |
-1.3534 |
C7 |
0.0000 |
1.1932 |
0.2843 |
|
0.2843 |
0.0000 |
1.1932 |
C8 |
0.0000 |
-1.1932 |
0.2843 |
|
0.2843 |
0.0000 |
-1.1932 |
C9 |
0.0000 |
0.0000 |
1.2310 |
|
1.2310 |
0.0000 |
0.0000 |
C10 |
0.0000 |
0.7416 |
-1.0003 |
|
-1.0003 |
0.0000 |
0.7416 |
C11 |
0.0000 |
-0.7416 |
-1.0003 |
|
-1.0003 |
0.0000 |
-0.7416 |
Atom - Atom Distances (Å)
|
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
C9 |
C10 |
C11 |
H1 |
| 1.7895 |
2.7150 |
2.7150 |
4.1207 |
4.1207 |
2.1881 |
2.1881 |
1.1085 |
3.1109 |
3.1109 |
H2 |
1.7895 |
| 2.7150 |
2.7150 |
4.1207 |
4.1207 |
2.1881 |
2.1881 |
1.1085 |
3.1109 |
3.1109 |
H3 |
2.7150 |
2.7150 |
| 4.4589 |
2.6706 |
4.3820 |
1.0894 |
3.4391 |
2.3116 |
2.2001 |
3.3843 |
H4 |
2.7150 |
2.7150 |
4.4589 |
| 4.3820 |
2.6706 |
3.4391 |
1.0894 |
2.3116 |
3.3843 |
2.2001 |
H5 |
4.1207 |
4.1207 |
2.6706 |
4.3820 |
| 2.7068 |
2.1927 |
3.3567 |
3.4133 |
1.0901 |
2.2810 |
H6 |
4.1207 |
4.1207 |
4.3820 |
2.6706 |
2.7068 |
| 3.3567 |
2.1927 |
3.4133 |
2.2810 |
1.0901 |
C7 |
2.1881 |
2.1881 |
1.0894 |
3.4391 |
2.1927 |
3.3567 |
| 2.3865 |
1.5232 |
1.3617 |
2.3224 |
C8 |
2.1881 |
2.1881 |
3.4391 |
1.0894 |
3.3567 |
2.1927 |
2.3865 |
|
1.5232 |
2.3224 |
1.3617 |
C9 |
1.1085 |
1.1085 |
2.3116 |
2.3116 |
3.4133 |
3.4133 |
1.5232 |
1.5232 |
| 2.3513 |
2.3513 |
C10 |
3.1109 |
3.1109 |
2.2001 |
3.3843 |
1.0901 |
2.2810 |
1.3617 |
2.3224 |
2.3513 |
|
1.4831 |
C11 |
3.1109 |
3.1109 |
3.3843 |
2.2001 |
2.2810 |
1.0901 |
2.3224 |
1.3617 |
2.3513 |
1.4831 |
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Maximum atom distance is 4.4589Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C7 |
C9 |
C8 |
103.144 |
|
C7 |
C10 |
C11 |
109.372 |
C8 |
C11 |
C10 |
109.372 |
|
C9 |
C7 |
C10 |
109.056 |
C9 |
C8 |
C11 |
109.056 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C9 |
H2 |
107.636 |
|
H1 |
C9 |
C7 |
111.526 |
H1 |
C9 |
C8 |
111.526 |
|
H2 |
C9 |
C7 |
111.526 |
H2 |
C9 |
C8 |
111.526 |
|
H3 |
C7 |
C9 |
123.605 |
H3 |
C7 |
C10 |
127.339 |
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H4 |
C8 |
C9 |
123.605 |
H4 |
C8 |
C11 |
127.339 |
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H5 |
C10 |
C7 |
126.483 |
H5 |
C10 |
C11 |
124.145 |
|
H6 |
C11 |
C8 |
126.483 |
H6 |
C11 |
C10 |
124.145 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.