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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4129 |
0.1370 |
0.0000 |
|
-2.4097 |
0.1859 |
0.0000 |
| C2 |
1.1123 |
-0.2263 |
0.0000 |
|
-1.0722 |
0.3726 |
0.0000 |
| C3 |
0.0000 |
0.7531 |
0.0000 |
|
-0.1004 |
-0.7464 |
0.0000 |
| C4 |
-1.3228 |
0.4726 |
0.0000 |
|
1.2480 |
-0.6448 |
0.0000 |
| C5 |
-1.9727 |
-0.9094 |
0.0000 |
|
2.0763 |
0.6382 |
0.0000 |
| H6 |
2.7158 |
1.1858 |
0.0000 |
|
-2.8496 |
-0.8131 |
0.0000 |
| H7 |
3.2178 |
-0.5970 |
0.0000 |
|
-3.1095 |
1.0208 |
0.0000 |
| H8 |
0.8560 |
-1.2873 |
0.0000 |
|
-0.6767 |
1.3900 |
0.0000 |
| H9 |
0.3076 |
1.8037 |
0.0000 |
|
-0.5454 |
-1.7465 |
0.0000 |
| H10 |
-2.0275 |
1.3082 |
0.0000 |
|
1.8349 |
-1.5669 |
0.0000 |
| H11 |
-1.2269 |
-1.7140 |
0.0000 |
|
1.4445 |
1.5351 |
0.0000 |
| H12 |
-2.6107 |
-1.0311 |
0.8892 |
|
2.7249 |
0.6738 |
0.8892 |
| H13 |
-2.6107 |
-1.0311 |
-0.8892 |
|
2.7249 |
0.6738 |
-0.8892 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3504 |
2.4904 |
3.7508 |
4.5087 |
1.0917 |
1.0893 |
2.1102 |
2.6851 |
4.5923 |
4.0835 |
5.2338 |
5.2338 |
| C2 |
1.3504 |
|
1.4821 |
2.5334 |
3.1597 |
2.1366 |
2.1379 |
1.0916 |
2.1836 |
3.4947 |
2.7723 |
3.9114 |
3.9114 |
| C3 |
2.4904 |
1.4821 |
|
1.3522 |
2.5798 |
2.7500 |
3.4896 |
2.2127 |
1.0946 |
2.1021 |
2.7554 |
3.2848 |
3.2848 |
| C4 |
3.7508 |
2.5334 |
1.3522 |
|
1.5272 |
4.1011 |
4.6649 |
2.8008 |
2.1047 |
1.0931 |
2.1888 |
2.1704 |
2.1704 |
| C5 |
4.5087 |
3.1597 |
2.5798 |
1.5272 |
| 5.1353 |
5.1999 |
2.8538 |
3.5440 |
2.2183 |
1.0971 |
1.1012 |
1.1012 |
| H6 |
1.0917 |
2.1366 |
2.7500 |
4.1011 |
5.1353 |
| 1.8522 |
3.0944 |
2.4861 |
4.7448 |
4.8943 |
5.8375 |
5.8375 |
| H7 |
1.0893 |
2.1379 |
3.4896 |
4.6649 |
5.1999 |
1.8522 |
| 2.4606 |
3.7726 |
5.5806 |
4.5829 |
5.9119 |
5.9119 |
| H8 |
2.1102 |
1.0916 |
2.2127 |
2.8008 |
2.8538 |
3.0944 |
2.4606 |
| 3.1392 |
3.8796 |
2.1262 |
3.5881 |
3.5881 |
| H9 |
2.6851 |
2.1836 |
1.0946 |
2.1047 |
3.5440 |
2.4861 |
3.7726 |
3.1392 |
| 2.3871 |
3.8378 |
4.1645 |
4.1645 |
| H10 |
4.5923 |
3.4947 |
2.1021 |
1.0931 |
2.2183 |
4.7448 |
5.5806 |
3.8796 |
2.3871 |
| 3.1265 |
2.5697 |
2.5697 |
| H11 |
4.0835 |
2.7723 |
2.7554 |
2.1888 |
1.0971 |
4.8943 |
4.5829 |
2.1262 |
3.8378 |
3.1265 |
| 1.7810 |
1.7810 |
| H12 |
5.2338 |
3.9114 |
3.2848 |
2.1704 |
1.1012 |
5.8375 |
5.9119 |
3.5881 |
4.1645 |
2.5697 |
1.7810 |
| 1.7785 |
| H13 |
5.2338 |
3.9114 |
3.2848 |
2.1704 |
1.1012 |
5.8375 |
5.9119 |
3.5881 |
4.1645 |
2.5697 |
1.7810 |
1.7785 |
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Maximum atom distance is 5.9119Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.028 |
|
C2 |
C3 |
C4 |
126.662 |
|
C3 |
C4 |
C5 |
127.157 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.189 |
|
C2 |
C1 |
H6 |
121.712 |
|
C2 |
C1 |
H7 |
122.027 |
|
C2 |
C3 |
H9 |
115.043 |
|
C3 |
C2 |
H8 |
117.784 |
|
C3 |
C4 |
H10 |
118.169 |
|
C4 |
C3 |
H9 |
118.295 |
|
C4 |
C5 |
H11 |
111.991 |
|
C4 |
C5 |
H12 |
110.281 |
|
C4 |
C5 |
H13 |
110.281 |
|
C5 |
C4 |
H10 |
114.674 |
|
H6 |
C1 |
H7 |
116.262 |
|
H11 |
C5 |
H12 |
108.223 |
|
H11 |
C5 |
H13 |
108.223 |
|
H12 |
C5 |
H13 |
107.709 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.