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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 C5H8 (1,3-Pentadiene, (Z)-)
1A' CS
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N
CCD/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4104 |
0.1354 |
0.0000 |
|
2.4080 |
-0.1725 |
0.0000 |
| C2 |
1.1120 |
-0.2271 |
0.0000 |
|
1.0740 |
-0.3668 |
0.0000 |
| C3 |
0.0000 |
0.7520 |
0.0000 |
|
0.0957 |
0.7459 |
0.0000 |
| C4 |
-1.3208 |
0.4731 |
0.0000 |
|
-1.2498 |
0.6374 |
0.0000 |
| C5 |
-1.9718 |
-0.9068 |
0.0000 |
|
-2.0712 |
-0.6484 |
0.0000 |
| H6 |
2.7138 |
1.1835 |
0.0000 |
|
2.8424 |
0.8284 |
0.0000 |
| H7 |
3.2149 |
-0.5982 |
0.0000 |
|
3.1126 |
-1.0026 |
0.0000 |
| H8 |
0.8556 |
-1.2876 |
0.0000 |
|
0.6847 |
-1.3861 |
0.0000 |
| H9 |
0.3080 |
1.8020 |
0.0000 |
|
0.5349 |
1.7481 |
0.0000 |
| H10 |
-2.0245 |
1.3088 |
0.0000 |
|
-1.8414 |
1.5559 |
0.0000 |
| H11 |
-1.2275 |
-1.7120 |
0.0000 |
|
-1.4354 |
-1.5418 |
0.0000 |
| H12 |
-2.6095 |
-1.0281 |
0.8888 |
|
-2.7192 |
-0.6875 |
0.8888 |
| H13 |
-2.6095 |
-1.0281 |
-0.8888 |
|
-2.7192 |
-0.6875 |
-0.8888 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3480 |
2.4880 |
3.7464 |
4.5044 |
1.0911 |
1.0888 |
2.1077 |
2.6828 |
4.5875 |
4.0801 |
5.2291 |
5.2291 |
| C2 |
1.3480 |
|
1.4816 |
2.5315 |
3.1578 |
2.1344 |
2.1354 |
1.0911 |
2.1826 |
3.4924 |
2.7709 |
3.9091 |
3.9091 |
| C3 |
2.4880 |
1.4816 |
|
1.3499 |
2.5768 |
2.7479 |
3.4869 |
2.2118 |
1.0942 |
2.0997 |
2.7529 |
3.2815 |
3.2815 |
| C4 |
3.7464 |
2.5315 |
1.3499 |
|
1.5258 |
4.0966 |
4.6605 |
2.7994 |
2.1021 |
1.0926 |
2.1871 |
2.1690 |
2.1690 |
| C5 |
4.5044 |
3.1578 |
2.5768 |
1.5258 |
| 5.1307 |
5.1959 |
2.8529 |
3.5405 |
2.2163 |
1.0965 |
1.1006 |
1.1006 |
| H6 |
1.0911 |
2.1344 |
2.7479 |
4.0966 |
5.1307 |
| 1.8508 |
3.0918 |
2.4840 |
4.7399 |
4.8906 |
5.8326 |
5.8326 |
| H7 |
1.0888 |
2.1354 |
3.4869 |
4.6605 |
5.1959 |
1.8508 |
| 2.4580 |
3.7697 |
5.5757 |
4.5799 |
5.9075 |
5.9075 |
| H8 |
2.1077 |
1.0911 |
2.2118 |
2.7994 |
2.8529 |
3.0918 |
2.4580 |
| 3.1378 |
3.8777 |
2.1259 |
3.5867 |
3.5867 |
| H9 |
2.6828 |
2.1826 |
1.0942 |
2.1021 |
3.5405 |
2.4840 |
3.7697 |
3.1378 |
| 2.3841 |
3.8348 |
4.1607 |
4.1607 |
| H10 |
4.5875 |
3.4924 |
2.0997 |
1.0926 |
2.2163 |
4.7399 |
5.5757 |
3.8777 |
2.3841 |
| 3.1242 |
2.5677 |
2.5677 |
| H11 |
4.0801 |
2.7709 |
2.7529 |
2.1871 |
1.0965 |
4.8906 |
4.5799 |
2.1259 |
3.8348 |
3.1242 |
| 1.7799 |
1.7799 |
| H12 |
5.2291 |
3.9091 |
3.2815 |
2.1690 |
1.1006 |
5.8326 |
5.9075 |
3.5867 |
4.1607 |
2.5677 |
1.7799 |
| 1.7776 |
| H13 |
5.2291 |
3.9091 |
3.2815 |
2.1690 |
1.1006 |
5.8326 |
5.9075 |
3.5867 |
4.1607 |
2.5677 |
1.7799 |
1.7776 |
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Maximum atom distance is 5.9075Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.035 |
|
C2 |
C3 |
C4 |
126.711 |
|
C3 |
C4 |
C5 |
127.182 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.191 |
|
C2 |
C1 |
H6 |
121.747 |
|
C2 |
C1 |
H7 |
122.040 |
|
C2 |
C3 |
H9 |
115.015 |
|
C3 |
C2 |
H8 |
117.775 |
|
C3 |
C4 |
H10 |
118.176 |
|
C4 |
C3 |
H9 |
118.273 |
|
C4 |
C5 |
H11 |
111.992 |
|
C4 |
C5 |
H12 |
110.296 |
|
C4 |
C5 |
H13 |
110.296 |
|
C5 |
C4 |
H10 |
114.642 |
|
H6 |
C1 |
H7 |
116.213 |
|
H11 |
C5 |
H12 |
108.206 |
|
H11 |
C5 |
H13 |
108.206 |
|
H12 |
C5 |
H13 |
107.713 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.