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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3794 |
0.1356 |
0.0000 |
|
2.3770 |
-0.1735 |
0.0000 |
| C2 |
1.0914 |
-0.2168 |
0.0000 |
|
1.0542 |
-0.3562 |
0.0000 |
| C3 |
0.0000 |
0.7457 |
0.0000 |
|
0.0965 |
0.7394 |
0.0000 |
| C4 |
-1.3087 |
0.4634 |
0.0000 |
|
-1.2378 |
0.6289 |
0.0000 |
| C5 |
-1.9350 |
-0.9005 |
0.0000 |
|
-2.0353 |
-0.6425 |
0.0000 |
| H6 |
2.6793 |
1.1779 |
0.0000 |
|
2.8092 |
0.8212 |
0.0000 |
| H7 |
3.1737 |
-0.5994 |
0.0000 |
|
3.0695 |
-1.0051 |
0.0000 |
| H8 |
0.8315 |
-1.2698 |
0.0000 |
|
0.6602 |
-1.3667 |
0.0000 |
| H9 |
0.3030 |
1.7891 |
0.0000 |
|
0.5320 |
1.7349 |
0.0000 |
| H10 |
-2.0103 |
1.2924 |
0.0000 |
|
-1.8261 |
1.5417 |
0.0000 |
| H11 |
-1.1936 |
-1.6995 |
0.0000 |
|
-1.4035 |
-1.5307 |
0.0000 |
| H12 |
-2.5732 |
-1.0273 |
0.8813 |
|
-2.6845 |
-0.6857 |
0.8813 |
| H13 |
-2.5732 |
-1.0273 |
-0.8813 |
|
-2.6845 |
-0.6857 |
-0.8813 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3353 |
2.4564 |
3.7027 |
4.4371 |
1.0846 |
1.0822 |
2.0907 |
2.6544 |
4.5396 |
4.0167 |
5.1630 |
5.1630 |
| C2 |
1.3353 |
|
1.4552 |
2.4947 |
3.1027 |
2.1134 |
2.1172 |
1.0845 |
2.1553 |
3.4494 |
2.7239 |
3.8552 |
3.8552 |
| C3 |
2.4564 |
1.4552 |
|
1.3388 |
2.5405 |
2.7140 |
3.4470 |
2.1802 |
1.0866 |
2.0833 |
2.7209 |
3.2467 |
3.2467 |
| C4 |
3.7027 |
2.4947 |
1.3388 |
|
1.5008 |
4.0516 |
4.6068 |
2.7540 |
2.0870 |
1.0860 |
2.1660 |
2.1442 |
2.1442 |
| C5 |
4.4371 |
3.1027 |
2.5405 |
1.5008 |
| 5.0608 |
5.1176 |
2.7910 |
3.4990 |
2.1942 |
1.0900 |
1.0955 |
1.0955 |
| H6 |
1.0846 |
2.1134 |
2.7140 |
4.0516 |
5.0608 |
| 1.8448 |
3.0668 |
2.4536 |
4.6910 |
4.8248 |
5.7644 |
5.7644 |
| H7 |
1.0822 |
2.1172 |
3.4470 |
4.6068 |
5.1176 |
1.8448 |
| 2.4363 |
3.7344 |
5.5184 |
4.5037 |
5.8298 |
5.8298 |
| H8 |
2.0907 |
1.0845 |
2.1802 |
2.7540 |
2.7910 |
3.0668 |
2.4363 |
| 3.1042 |
3.8263 |
2.0702 |
3.5252 |
3.5252 |
| H9 |
2.6544 |
2.1553 |
1.0866 |
2.0870 |
3.4990 |
2.4536 |
3.7344 |
3.1042 |
| 2.3660 |
3.7961 |
4.1209 |
4.1209 |
| H10 |
4.5396 |
3.4494 |
2.0833 |
1.0860 |
2.1942 |
4.6910 |
5.5184 |
3.8263 |
2.3660 |
| 3.1014 |
2.5445 |
2.5445 |
| H11 |
4.0167 |
2.7239 |
2.7209 |
2.1660 |
1.0900 |
4.8248 |
4.5037 |
2.0702 |
3.7961 |
3.1014 |
| 1.7697 |
1.7697 |
| H12 |
5.1630 |
3.8552 |
3.2467 |
2.1442 |
1.0955 |
5.7644 |
5.8298 |
3.5252 |
4.1209 |
2.5445 |
1.7697 |
| 1.7627 |
| H13 |
5.1630 |
3.8552 |
3.2467 |
2.1442 |
1.0955 |
5.7644 |
5.8298 |
3.5252 |
4.1209 |
2.5445 |
1.7697 |
1.7627 |
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Maximum atom distance is 5.8298Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.292 |
|
C2 |
C3 |
C4 |
126.423 |
|
C3 |
C4 |
C5 |
126.833 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.168 |
|
C2 |
C1 |
H6 |
121.353 |
|
C2 |
C1 |
H7 |
121.922 |
|
C2 |
C3 |
H9 |
115.213 |
|
C3 |
C2 |
H8 |
117.540 |
|
C3 |
C4 |
H10 |
118.068 |
|
C4 |
C3 |
H9 |
118.364 |
|
C4 |
C5 |
H11 |
112.477 |
|
C4 |
C5 |
H12 |
110.380 |
|
C4 |
C5 |
H13 |
110.380 |
|
C5 |
C4 |
H10 |
115.099 |
|
H6 |
C1 |
H7 |
116.725 |
|
H11 |
C5 |
H12 |
108.144 |
|
H11 |
C5 |
H13 |
108.144 |
|
H12 |
C5 |
H13 |
107.129 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.