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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
CID/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3931 |
0.1289 |
0.0000 |
|
2.3904 |
-0.1718 |
0.0000 |
| C2 |
1.1066 |
-0.2274 |
0.0000 |
|
1.0694 |
-0.3641 |
0.0000 |
| C3 |
0.0000 |
0.7475 |
0.0000 |
|
0.0936 |
0.7416 |
0.0000 |
| C4 |
-1.3085 |
0.4727 |
0.0000 |
|
-1.2390 |
0.6328 |
0.0000 |
| C5 |
-1.9611 |
-0.8969 |
0.0000 |
|
-2.0580 |
-0.6443 |
0.0000 |
| H6 |
2.6976 |
1.1691 |
0.0000 |
|
2.8228 |
0.8221 |
0.0000 |
| H7 |
3.1903 |
-0.6022 |
0.0000 |
|
3.0898 |
-0.9969 |
0.0000 |
| H8 |
0.8498 |
-1.2800 |
0.0000 |
|
0.6828 |
-1.3764 |
0.0000 |
| H9 |
0.3072 |
1.7896 |
0.0000 |
|
0.5288 |
1.7371 |
0.0000 |
| H10 |
-2.0053 |
1.3045 |
0.0000 |
|
-1.8262 |
1.5454 |
0.0000 |
| H11 |
-1.2275 |
-1.7023 |
0.0000 |
|
-1.4309 |
-1.5352 |
0.0000 |
| H12 |
-2.5964 |
-1.0136 |
0.8828 |
|
-2.7029 |
-0.6805 |
0.8828 |
| H13 |
-2.5964 |
-1.0136 |
-0.8828 |
|
-2.7029 |
-0.6805 |
-0.8828 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3350 |
2.4718 |
3.7176 |
4.4734 |
1.0839 |
1.0816 |
2.0897 |
2.6663 |
4.5529 |
4.0573 |
5.1942 |
5.1942 |
| C2 |
1.3350 |
|
1.4747 |
2.5145 |
3.1399 |
2.1170 |
2.1172 |
1.0835 |
2.1696 |
3.4685 |
2.7610 |
3.8871 |
3.8871 |
| C3 |
2.4718 |
1.4747 |
|
1.3370 |
2.5593 |
2.7304 |
3.4641 |
2.1984 |
1.0865 |
2.0813 |
2.7401 |
3.2591 |
3.2591 |
| C4 |
3.7176 |
2.5145 |
1.3370 |
|
1.5171 |
4.0662 |
4.6254 |
2.7803 |
2.0844 |
1.0852 |
2.1764 |
2.1557 |
2.1557 |
| C5 |
4.4734 |
3.1399 |
2.5593 |
1.5171 |
| 5.0963 |
5.1598 |
2.8369 |
3.5160 |
2.2019 |
1.0894 |
1.0938 |
1.0938 |
| H6 |
1.0839 |
2.1170 |
2.7304 |
4.0662 |
5.0963 |
| 1.8386 |
3.0680 |
2.4697 |
4.7049 |
4.8632 |
5.7940 |
5.7940 |
| H7 |
1.0816 |
2.1172 |
3.4641 |
4.6254 |
5.1598 |
1.8386 |
| 2.4367 |
3.7461 |
5.5345 |
4.5527 |
5.8681 |
5.8681 |
| H8 |
2.0897 |
1.0835 |
2.1984 |
2.7803 |
2.8369 |
3.0680 |
2.4367 |
| 3.1173 |
3.8512 |
2.1197 |
3.5674 |
3.5674 |
| H9 |
2.6663 |
2.1696 |
1.0865 |
2.0844 |
3.5160 |
2.4697 |
3.7461 |
3.1173 |
| 2.3628 |
3.8143 |
4.1313 |
4.1313 |
| H10 |
4.5529 |
3.4685 |
2.0813 |
1.0852 |
2.2019 |
4.7049 |
5.5345 |
3.8512 |
2.3628 |
| 3.1058 |
2.5500 |
2.5500 |
| H11 |
4.0573 |
2.7610 |
2.7401 |
2.1764 |
1.0894 |
4.8632 |
4.5527 |
2.1197 |
3.8143 |
3.1058 |
| 1.7685 |
1.7685 |
| H12 |
5.1942 |
3.8871 |
3.2591 |
2.1557 |
1.0938 |
5.7940 |
5.8681 |
3.5674 |
4.1313 |
2.5500 |
1.7685 |
| 1.7655 |
| H13 |
5.1942 |
3.8871 |
3.2591 |
2.1557 |
1.0938 |
5.7940 |
5.8681 |
3.5674 |
4.1313 |
2.5500 |
1.7685 |
1.7655 |
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Maximum atom distance is 5.8681Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.145 |
|
C2 |
C3 |
C4 |
126.759 |
|
C3 |
C4 |
C5 |
127.341 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.186 |
|
C2 |
C1 |
H6 |
121.792 |
|
C2 |
C1 |
H7 |
121.999 |
|
C2 |
C3 |
H9 |
114.956 |
|
C3 |
C2 |
H8 |
117.669 |
|
C3 |
C4 |
H10 |
118.090 |
|
C4 |
C3 |
H9 |
118.285 |
|
C4 |
C5 |
H11 |
112.190 |
|
C4 |
C5 |
H12 |
110.250 |
|
C4 |
C5 |
H13 |
110.250 |
|
C5 |
C4 |
H10 |
114.570 |
|
H6 |
C1 |
H7 |
116.209 |
|
H11 |
C5 |
H12 |
108.196 |
|
H11 |
C5 |
H13 |
108.196 |
|
H12 |
C5 |
H13 |
107.615 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.