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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
MP2=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4069 |
0.1417 |
0.0000 |
|
2.4049 |
-0.1727 |
0.0000 |
| C2 |
1.1078 |
-0.2221 |
0.0000 |
|
1.0695 |
-0.3644 |
0.0000 |
| C3 |
0.0000 |
0.7502 |
0.0000 |
|
0.0976 |
0.7438 |
0.0000 |
| C4 |
-1.3219 |
0.4675 |
0.0000 |
|
-1.2498 |
0.6355 |
0.0000 |
| C5 |
-1.9647 |
-0.9102 |
0.0000 |
|
-2.0665 |
-0.6468 |
0.0000 |
| H6 |
2.7054 |
1.1877 |
0.0000 |
|
2.8369 |
0.8256 |
0.0000 |
| H7 |
3.2084 |
-0.5902 |
0.0000 |
|
3.1044 |
-1.0027 |
0.0000 |
| H8 |
0.8569 |
-1.2810 |
0.0000 |
|
0.6829 |
-1.3816 |
0.0000 |
| H9 |
0.3017 |
1.7991 |
0.0000 |
|
0.5333 |
1.7446 |
0.0000 |
| H10 |
-2.0237 |
1.3007 |
0.0000 |
|
-1.8373 |
1.5530 |
0.0000 |
| H11 |
-1.2177 |
-1.7084 |
0.0000 |
|
-1.4297 |
-1.5354 |
0.0000 |
| H12 |
-2.5999 |
-1.0352 |
0.8856 |
|
-2.7125 |
-0.6881 |
0.8856 |
| H13 |
-2.5999 |
-1.0352 |
-0.8856 |
|
-2.7125 |
-0.6881 |
-0.8856 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3491 |
2.4827 |
3.7430 |
4.4965 |
1.0878 |
1.0854 |
2.1040 |
2.6794 |
4.5798 |
4.0695 |
5.2190 |
5.2190 |
| C2 |
1.3491 |
|
1.4740 |
2.5256 |
3.1487 |
2.1307 |
2.1326 |
1.0882 |
2.1760 |
3.4822 |
2.7599 |
3.8977 |
3.8977 |
| C3 |
2.4827 |
1.4740 |
|
1.3518 |
2.5724 |
2.7405 |
3.4772 |
2.2046 |
1.0914 |
2.0973 |
2.7436 |
3.2759 |
3.2759 |
| C4 |
3.7430 |
2.5256 |
1.3518 |
|
1.5203 |
4.0911 |
4.6522 |
2.7936 |
2.0999 |
1.0894 |
2.1783 |
2.1623 |
2.1623 |
| C5 |
4.4965 |
3.1487 |
2.5724 |
1.5203 |
| 5.1197 |
5.1831 |
2.8459 |
3.5323 |
2.2117 |
1.0932 |
1.0969 |
1.0969 |
| H6 |
1.0878 |
2.1307 |
2.7405 |
4.0911 |
5.1197 |
| 1.8477 |
3.0841 |
2.4802 |
4.7304 |
4.8762 |
5.8199 |
5.8199 |
| H7 |
1.0854 |
2.1326 |
3.4772 |
4.6522 |
5.1831 |
1.8477 |
| 2.4509 |
3.7627 |
5.5634 |
4.5652 |
5.8923 |
5.8923 |
| H8 |
2.1040 |
1.0882 |
2.2046 |
2.7936 |
2.8459 |
3.0841 |
2.4509 |
| 3.1297 |
3.8682 |
2.1181 |
3.5768 |
3.5768 |
| H9 |
2.6794 |
2.1760 |
1.0914 |
2.0999 |
3.5323 |
2.4802 |
3.7627 |
3.1297 |
| 2.3783 |
3.8224 |
4.1517 |
4.1517 |
| H10 |
4.5798 |
3.4822 |
2.0973 |
1.0894 |
2.2117 |
4.7304 |
5.5634 |
3.8682 |
2.3783 |
| 3.1151 |
2.5637 |
2.5637 |
| H11 |
4.0695 |
2.7599 |
2.7436 |
2.1783 |
1.0932 |
4.8762 |
4.5652 |
2.1181 |
3.8224 |
3.1151 |
| 1.7742 |
1.7742 |
| H12 |
5.2190 |
3.8977 |
3.2759 |
2.1623 |
1.0969 |
5.8199 |
5.8923 |
3.5768 |
4.1517 |
2.5637 |
1.7742 |
| 1.7712 |
| H13 |
5.2190 |
3.8977 |
3.2759 |
2.1623 |
1.0969 |
5.8199 |
5.8923 |
3.5768 |
4.1517 |
2.5637 |
1.7742 |
1.7712 |
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Maximum atom distance is 5.8923Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.085 |
|
C2 |
C3 |
C4 |
126.653 |
|
C3 |
C4 |
C5 |
127.090 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.975 |
|
C2 |
C1 |
H6 |
121.564 |
|
C2 |
C1 |
H7 |
121.958 |
|
C2 |
C3 |
H9 |
115.225 |
|
C3 |
C2 |
H8 |
117.941 |
|
C3 |
C4 |
H10 |
118.034 |
|
C4 |
C3 |
H9 |
118.123 |
|
C4 |
C5 |
H11 |
111.879 |
|
C4 |
C5 |
H12 |
110.370 |
|
C4 |
C5 |
H13 |
110.370 |
|
C5 |
C4 |
H10 |
114.876 |
|
H6 |
C1 |
H7 |
116.478 |
|
H11 |
C5 |
H12 |
108.209 |
|
H11 |
C5 |
H13 |
108.209 |
|
H12 |
C5 |
H13 |
107.671 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.