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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
BLYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.8803 |
0.0000 |
1.8949 |
|
1.8949 |
0.8803 |
0.0000 |
| H2 |
-0.8803 |
0.0000 |
1.8949 |
|
1.8949 |
-0.8803 |
0.0000 |
| H3 |
0.0000 |
2.2240 |
0.6172 |
|
0.6172 |
0.0000 |
2.2240 |
| H4 |
0.0000 |
-2.2240 |
0.6172 |
|
0.6172 |
0.0000 |
-2.2240 |
| H5 |
0.0000 |
1.3488 |
-1.8991 |
|
-1.8991 |
0.0000 |
1.3488 |
| H6 |
0.0000 |
-1.3488 |
-1.8991 |
|
-1.8991 |
0.0000 |
-1.3488 |
| C7 |
0.0000 |
1.1884 |
0.2832 |
|
0.2832 |
0.0000 |
1.1884 |
| C8 |
0.0000 |
-1.1884 |
0.2832 |
|
0.2832 |
0.0000 |
-1.1884 |
| C9 |
0.0000 |
0.0000 |
1.2234 |
|
1.2234 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.7373 |
-0.9970 |
|
-0.9970 |
0.0000 |
0.7373 |
| C11 |
0.0000 |
-0.7373 |
-0.9970 |
|
-0.9970 |
0.0000 |
-0.7373 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
C9 |
C10 |
C11 |
| H1 |
| 1.7607 |
2.7117 |
2.7117 |
4.1217 |
4.1217 |
2.1874 |
2.1874 |
1.1072 |
3.1115 |
3.1115 |
| H2 |
1.7607 |
| 2.7117 |
2.7117 |
4.1217 |
4.1217 |
2.1874 |
2.1874 |
1.1072 |
3.1115 |
3.1115 |
| H3 |
2.7117 |
2.7117 |
| 4.4480 |
2.6641 |
4.3699 |
1.0881 |
3.4287 |
2.3051 |
2.1945 |
3.3727 |
| H4 |
2.7117 |
2.7117 |
4.4480 |
| 4.3699 |
2.6641 |
3.4287 |
1.0881 |
2.3051 |
3.3727 |
2.1945 |
| H5 |
4.1217 |
4.1217 |
2.6641 |
4.3699 |
| 2.6976 |
2.1882 |
3.3466 |
3.4014 |
1.0898 |
2.2728 |
| H6 |
4.1217 |
4.1217 |
4.3699 |
2.6641 |
2.6976 |
| 3.3466 |
2.1882 |
3.4014 |
2.2728 |
1.0898 |
| C7 |
2.1874 |
2.1874 |
1.0881 |
3.4287 |
2.1882 |
3.3466 |
| 2.3768 |
1.5153 |
1.3573 |
2.3124 |
| C8 |
2.1874 |
2.1874 |
3.4287 |
1.0881 |
3.3466 |
2.1882 |
2.3768 |
|
1.5153 |
2.3124 |
1.3573 |
| C9 |
1.1072 |
1.1072 |
2.3051 |
2.3051 |
3.4014 |
3.4014 |
1.5153 |
1.5153 |
| 2.3396 |
2.3396 |
| C10 |
3.1115 |
3.1115 |
2.1945 |
3.3727 |
1.0898 |
2.2728 |
1.3573 |
2.3124 |
2.3396 |
|
1.4747 |
| C11 |
3.1115 |
3.1115 |
3.3727 |
2.1945 |
2.2728 |
1.0898 |
2.3124 |
1.3573 |
2.3396 |
1.4747 |
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Maximum atom distance is 4.4480Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C9 |
C8 |
103.299 |
|
C7 |
C10 |
C11 |
109.408 |
|
C8 |
C11 |
C10 |
109.408 |
|
C9 |
C7 |
C10 |
108.942 |
|
C9 |
C8 |
C11 |
108.942 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H2 |
105.331 |
|
H1 |
C9 |
C7 |
112.104 |
|
H1 |
C9 |
C8 |
112.104 |
|
H2 |
C9 |
C7 |
112.104 |
|
H2 |
C9 |
C8 |
112.104 |
|
H3 |
C7 |
C9 |
123.774 |
|
H3 |
C7 |
C10 |
127.284 |
|
H4 |
C8 |
C9 |
123.774 |
|
H4 |
C8 |
C11 |
127.284 |
|
H5 |
C10 |
C7 |
126.462 |
|
H5 |
C10 |
C11 |
124.129 |
|
H6 |
C11 |
C8 |
126.462 |
|
H6 |
C11 |
C10 |
124.129 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.