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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/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.8865 |
0.0000 |
1.8927 |
|
1.8927 |
0.8865 |
0.0000 |
| H2 |
-0.8865 |
0.0000 |
1.8927 |
|
1.8927 |
-0.8865 |
0.0000 |
| H3 |
0.0000 |
2.2298 |
0.6218 |
|
0.6218 |
0.0000 |
2.2298 |
| H4 |
0.0000 |
-2.2298 |
0.6218 |
|
0.6218 |
0.0000 |
-2.2298 |
| H5 |
0.0000 |
1.3580 |
-1.9033 |
|
-1.9033 |
0.0000 |
1.3580 |
| H6 |
0.0000 |
-1.3580 |
-1.9033 |
|
-1.9033 |
0.0000 |
-1.3580 |
| C7 |
0.0000 |
1.1843 |
0.2879 |
|
0.2879 |
0.0000 |
1.1843 |
| C8 |
0.0000 |
-1.1843 |
0.2879 |
|
0.2879 |
0.0000 |
-1.1843 |
| C9 |
0.0000 |
0.0000 |
1.2171 |
|
1.2171 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.7350 |
-0.9983 |
|
-0.9983 |
0.0000 |
0.7350 |
| C11 |
0.0000 |
-0.7350 |
-0.9983 |
|
-0.9983 |
0.0000 |
-0.7350 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
C9 |
C10 |
C11 |
| H1 |
| 1.7730 |
2.7154 |
2.7154 |
4.1279 |
4.1279 |
2.1826 |
2.1826 |
1.1146 |
3.1119 |
3.1119 |
| H2 |
1.7730 |
| 2.7154 |
2.7154 |
4.1279 |
4.1279 |
2.1826 |
2.1826 |
1.1146 |
3.1119 |
3.1119 |
| H3 |
2.7154 |
2.7154 |
| 4.4596 |
2.6714 |
4.3873 |
1.0976 |
3.4304 |
2.3079 |
2.2044 |
3.3786 |
| H4 |
2.7154 |
2.7154 |
4.4596 |
| 4.3873 |
2.6714 |
3.4304 |
1.0976 |
2.3079 |
3.3786 |
2.2044 |
| H5 |
4.1279 |
4.1279 |
2.6714 |
4.3873 |
| 2.7160 |
2.1981 |
3.3563 |
3.4031 |
1.0987 |
2.2803 |
| H6 |
4.1279 |
4.1279 |
4.3873 |
2.6714 |
2.7160 |
| 3.3563 |
2.1981 |
3.4031 |
2.2803 |
1.0987 |
| C7 |
2.1826 |
2.1826 |
1.0976 |
3.4304 |
2.1981 |
3.3563 |
| 2.3685 |
1.5053 |
1.3624 |
2.3104 |
| C8 |
2.1826 |
2.1826 |
3.4304 |
1.0976 |
3.3563 |
2.1981 |
2.3685 |
|
1.5053 |
2.3104 |
1.3624 |
| C9 |
1.1146 |
1.1146 |
2.3079 |
2.3079 |
3.4031 |
3.4031 |
1.5053 |
1.5053 |
| 2.3341 |
2.3341 |
| C10 |
3.1119 |
3.1119 |
2.2044 |
3.3786 |
1.0987 |
2.2803 |
1.3624 |
2.3104 |
2.3341 |
|
1.4700 |
| C11 |
3.1119 |
3.1119 |
3.3786 |
2.2044 |
2.2803 |
1.0987 |
2.3104 |
1.3624 |
2.3341 |
1.4700 |
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Maximum atom distance is 4.4596Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C9 |
C8 |
103.764 |
|
C7 |
C10 |
C11 |
109.254 |
|
C8 |
C11 |
C10 |
109.254 |
|
C9 |
C7 |
C10 |
108.864 |
|
C9 |
C8 |
C11 |
108.864 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H2 |
105.374 |
|
H1 |
C9 |
C7 |
111.973 |
|
H1 |
C9 |
C8 |
111.973 |
|
H2 |
C9 |
C7 |
111.973 |
|
H2 |
C9 |
C8 |
111.973 |
|
H3 |
C7 |
C9 |
124.171 |
|
H3 |
C7 |
C10 |
126.964 |
|
H4 |
C8 |
C9 |
124.171 |
|
H4 |
C8 |
C11 |
126.964 |
|
H5 |
C10 |
C7 |
126.202 |
|
H5 |
C10 |
C11 |
124.544 |
|
H6 |
C11 |
C8 |
126.202 |
|
H6 |
C11 |
C10 |
124.544 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.