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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
wB97X-D/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.8794 |
0.0000 |
1.8722 |
|
0.0000 |
1.8722 |
0.8794 |
| H2 |
-0.8794 |
0.0000 |
1.8722 |
|
0.0000 |
1.8722 |
-0.8794 |
| H3 |
0.0000 |
2.2100 |
0.6087 |
|
2.2100 |
0.6087 |
0.0000 |
| H4 |
0.0000 |
-2.2100 |
0.6087 |
|
-2.2100 |
0.6087 |
0.0000 |
| H5 |
0.0000 |
1.3479 |
-1.8808 |
|
1.3479 |
-1.8808 |
0.0000 |
| H6 |
0.0000 |
-1.3479 |
-1.8808 |
|
-1.3479 |
-1.8808 |
0.0000 |
| C7 |
0.0000 |
1.1775 |
0.2811 |
|
1.1775 |
0.2811 |
0.0000 |
| C8 |
0.0000 |
-1.1775 |
0.2811 |
|
-1.1775 |
0.2811 |
0.0000 |
| C9 |
0.0000 |
0.0000 |
1.2124 |
|
0.0000 |
1.2124 |
0.0000 |
| C10 |
0.0000 |
0.7335 |
-0.9874 |
|
0.7335 |
-0.9874 |
0.0000 |
| C11 |
0.0000 |
-0.7335 |
-0.9874 |
|
-0.7335 |
-0.9874 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
C9 |
C10 |
C11 |
| H1 |
| 1.7588 |
2.6933 |
2.6933 |
4.0835 |
4.0835 |
2.1660 |
2.1660 |
1.0994 |
3.0804 |
3.0804 |
| H2 |
1.7588 |
| 2.6933 |
2.6933 |
4.0835 |
4.0835 |
2.1660 |
2.1660 |
1.0994 |
3.0804 |
3.0804 |
| H3 |
2.6933 |
2.6933 |
| 4.4201 |
2.6345 |
4.3424 |
1.0832 |
3.4034 |
2.2910 |
2.1743 |
3.3484 |
| H4 |
2.6933 |
2.6933 |
4.4201 |
| 4.3424 |
2.6345 |
3.4034 |
1.0832 |
2.2910 |
3.3484 |
2.1743 |
| H5 |
4.0835 |
4.0835 |
2.6345 |
4.3424 |
| 2.6959 |
2.1686 |
3.3244 |
3.3741 |
1.0843 |
2.2651 |
| H6 |
4.0835 |
4.0835 |
4.3424 |
2.6345 |
2.6959 |
| 3.3244 |
2.1686 |
3.3741 |
2.2651 |
1.0843 |
| C7 |
2.1660 |
2.1660 |
1.0832 |
3.4034 |
2.1686 |
3.3244 |
| 2.3551 |
1.5013 |
1.3440 |
2.2937 |
| C8 |
2.1660 |
2.1660 |
3.4034 |
1.0832 |
3.3244 |
2.1686 |
2.3551 |
|
1.5013 |
2.2937 |
1.3440 |
| C9 |
1.0994 |
1.0994 |
2.2910 |
2.2910 |
3.3741 |
3.3741 |
1.5013 |
1.5013 |
| 2.3189 |
2.3189 |
| C10 |
3.0804 |
3.0804 |
2.1743 |
3.3484 |
1.0843 |
2.2651 |
1.3440 |
2.2937 |
2.3189 |
|
1.4670 |
| C11 |
3.0804 |
3.0804 |
3.3484 |
2.1743 |
2.2651 |
1.0843 |
2.2937 |
1.3440 |
2.3189 |
1.4670 |
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Maximum atom distance is 4.4201Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C9 |
C8 |
103.321 |
|
C7 |
C10 |
C11 |
109.292 |
|
C8 |
C11 |
C10 |
109.292 |
|
C9 |
C7 |
C10 |
109.047 |
|
C9 |
C8 |
C11 |
109.047 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H2 |
106.241 |
|
H1 |
C9 |
C7 |
111.856 |
|
H1 |
C9 |
C8 |
111.856 |
|
H2 |
C9 |
C7 |
111.856 |
|
H2 |
C9 |
C8 |
111.856 |
|
H3 |
C7 |
C9 |
124.058 |
|
H3 |
C7 |
C10 |
126.894 |
|
H4 |
C8 |
C9 |
124.058 |
|
H4 |
C8 |
C11 |
126.894 |
|
H5 |
C10 |
C7 |
126.187 |
|
H5 |
C10 |
C11 |
124.520 |
|
H6 |
C11 |
C8 |
126.187 |
|
H6 |
C11 |
C10 |
124.520 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.