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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/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4275 |
0.1512 |
0.0000 |
|
-2.4268 |
0.1613 |
0.0000 |
| C2 |
1.1197 |
-0.2204 |
0.0000 |
|
-1.0822 |
0.3621 |
0.0000 |
| C3 |
0.0000 |
0.7494 |
0.0000 |
|
-0.0961 |
-0.7432 |
0.0000 |
| C4 |
-1.3316 |
0.4618 |
0.0000 |
|
1.2614 |
-0.6287 |
0.0000 |
| C5 |
-1.9835 |
-0.9141 |
0.0000 |
|
2.0843 |
0.6522 |
0.0000 |
| H6 |
2.7281 |
1.2042 |
0.0000 |
|
-2.8600 |
-0.8445 |
0.0000 |
| H7 |
3.2382 |
-0.5811 |
0.0000 |
|
-3.1370 |
0.9915 |
0.0000 |
| H8 |
0.8744 |
-1.2883 |
0.0000 |
|
-0.7020 |
1.3898 |
0.0000 |
| H9 |
0.2985 |
1.8063 |
0.0000 |
|
-0.5276 |
-1.7531 |
0.0000 |
| H10 |
-2.0364 |
1.3024 |
0.0000 |
|
1.8527 |
-1.5527 |
0.0000 |
| H11 |
-1.2433 |
-1.7291 |
0.0000 |
|
1.4547 |
1.5554 |
0.0000 |
| H12 |
-2.6260 |
-1.0410 |
0.8896 |
|
2.7378 |
0.6957 |
0.8896 |
| H13 |
-2.6260 |
-1.0410 |
-0.8896 |
|
2.7378 |
0.6957 |
-0.8896 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3596 |
2.5001 |
3.7719 |
4.5377 |
1.0951 |
1.0925 |
2.1176 |
2.6967 |
4.6100 |
4.1243 |
5.2679 |
5.2679 |
| C2 |
1.3596 |
|
1.4812 |
2.5444 |
3.1797 |
2.1486 |
2.1490 |
1.0957 |
2.1867 |
3.5043 |
2.8035 |
3.9363 |
3.9363 |
| C3 |
2.5001 |
1.4812 |
|
1.3623 |
2.5886 |
2.7658 |
3.5009 |
2.2173 |
1.0983 |
2.1102 |
2.7728 |
3.3004 |
3.3004 |
| C4 |
3.7719 |
2.5444 |
1.3623 |
|
1.5225 |
4.1270 |
4.6873 |
2.8159 |
2.1130 |
1.0970 |
2.1927 |
2.1738 |
2.1738 |
| C5 |
4.5377 |
3.1797 |
2.5886 |
1.5225 |
| 5.1659 |
5.2323 |
2.8822 |
3.5507 |
2.2171 |
1.1009 |
1.1047 |
1.1047 |
| H6 |
1.0951 |
2.1486 |
2.7658 |
4.1270 |
5.1659 |
| 1.8568 |
3.1063 |
2.5031 |
4.7656 |
4.9373 |
5.8736 |
5.8736 |
| H7 |
1.0925 |
2.1490 |
3.5009 |
4.6873 |
5.2323 |
1.8568 |
| 2.4673 |
3.7871 |
5.6009 |
4.6262 |
5.9491 |
5.9491 |
| H8 |
2.1176 |
1.0957 |
2.2173 |
2.8159 |
2.8822 |
3.1063 |
2.4673 |
| 3.1477 |
3.8967 |
2.1631 |
3.6201 |
3.6201 |
| H9 |
2.6967 |
2.1867 |
1.0983 |
2.1130 |
3.5507 |
2.5031 |
3.7871 |
3.1477 |
| 2.3887 |
3.8570 |
4.1774 |
4.1774 |
| H10 |
4.6100 |
3.5043 |
2.1102 |
1.0970 |
2.2171 |
4.7656 |
5.6009 |
3.8967 |
2.3887 |
| 3.1335 |
2.5749 |
2.5749 |
| H11 |
4.1243 |
2.8035 |
2.7728 |
2.1927 |
1.1009 |
4.9373 |
4.6262 |
2.1631 |
3.8570 |
3.1335 |
| 1.7824 |
1.7824 |
| H12 |
5.2679 |
3.9363 |
3.3004 |
2.1738 |
1.1047 |
5.8736 |
5.9491 |
3.6201 |
4.1774 |
2.5749 |
1.7824 |
| 1.7792 |
| H13 |
5.2679 |
3.9363 |
3.3004 |
2.1738 |
1.1047 |
5.8736 |
5.9491 |
3.6201 |
4.1774 |
2.5749 |
1.7824 |
1.7792 |
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Maximum atom distance is 5.9491Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.244 |
|
C2 |
C3 |
C4 |
126.919 |
|
C3 |
C4 |
C5 |
127.534 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.795 |
|
C2 |
C1 |
H6 |
121.794 |
|
C2 |
C1 |
H7 |
122.050 |
|
C2 |
C3 |
H9 |
115.126 |
|
C3 |
C2 |
H8 |
117.961 |
|
C3 |
C4 |
H10 |
117.797 |
|
C4 |
C3 |
H9 |
117.954 |
|
C4 |
C5 |
H11 |
112.407 |
|
C4 |
C5 |
H12 |
110.661 |
|
C4 |
C5 |
H13 |
110.661 |
|
C5 |
C4 |
H10 |
114.668 |
|
H6 |
C1 |
H7 |
116.157 |
|
H11 |
C5 |
H12 |
107.818 |
|
H11 |
C5 |
H13 |
107.818 |
|
H12 |
C5 |
H13 |
107.276 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.