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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 (1,4-Pentadiene)
1A C2
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N
B3LYP/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6604 |
|
0.6222 |
0.2216 |
0.0000 |
| C2 |
0.0000 |
1.2498 |
-0.1784 |
|
-0.1680 |
-0.0598 |
1.2498 |
| C3 |
0.0000 |
-1.2498 |
-0.1784 |
|
-0.1680 |
-0.0598 |
-1.2498 |
| C4 |
0.9558 |
2.1692 |
-0.1743 |
|
-0.4849 |
0.8419 |
2.1692 |
| C5 |
-0.9558 |
-2.1692 |
-0.1743 |
|
0.1565 |
-0.9589 |
-2.1692 |
| H6 |
-0.8806 |
-0.0082 |
1.3100 |
|
1.5295 |
-0.3901 |
-0.0082 |
| H7 |
0.8806 |
0.0082 |
1.3100 |
|
0.9386 |
1.2691 |
0.0082 |
| H8 |
-0.8559 |
1.3739 |
-0.8351 |
|
-0.4996 |
-1.0865 |
1.3739 |
| H9 |
0.8559 |
-1.3739 |
-0.8351 |
|
-1.0739 |
0.5261 |
-1.3739 |
| H10 |
0.9019 |
3.0473 |
-0.8040 |
|
-1.0599 |
0.5799 |
3.0473 |
| H11 |
-0.9019 |
-3.0473 |
-0.8040 |
|
-0.4548 |
-1.1193 |
-3.0473 |
| H12 |
1.8271 |
2.0789 |
0.4639 |
|
-0.1760 |
1.8768 |
2.0789 |
| H13 |
-1.8271 |
-2.0789 |
0.4639 |
|
1.0499 |
-1.5656 |
-2.0789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5052 |
1.5052 |
2.5131 |
2.5131 |
1.0943 |
1.0943 |
2.2039 |
2.2039 |
3.4991 |
3.4991 |
2.7746 |
2.7746 |
| C2 |
1.5052 |
| 2.4996 |
1.3262 |
3.5501 |
2.1385 |
2.1289 |
1.0860 |
2.8369 |
2.1061 |
4.4350 |
2.1067 |
3.8511 |
| C3 |
1.5052 |
2.4996 |
| 3.5501 |
1.3262 |
2.1289 |
2.1385 |
2.8369 |
1.0860 |
4.4350 |
2.1061 |
3.8511 |
2.1067 |
| C4 |
2.5131 |
1.3262 |
3.5501 |
| 4.7409 |
3.2120 |
2.6227 |
2.0860 |
3.6056 |
1.0818 |
5.5731 |
1.0838 |
5.1184 |
| C5 |
2.5131 |
3.5501 |
1.3262 |
4.7409 |
| 2.6227 |
3.2120 |
3.6056 |
2.0860 |
5.5731 |
1.0818 |
5.1184 |
1.0838 |
| H6 |
1.0943 |
2.1385 |
2.1289 |
3.2120 |
2.6227 |
| 1.7613 |
2.5520 |
3.0793 |
4.1209 |
3.7020 |
3.5219 |
2.4289 |
| H7 |
1.0943 |
2.1289 |
2.1385 |
2.6227 |
3.2120 |
1.7613 |
| 3.0793 |
2.5520 |
3.7020 |
4.1209 |
2.4289 |
3.5219 |
| H8 |
2.2039 |
1.0860 |
2.8369 |
2.0860 |
3.6056 |
2.5520 |
3.0793 |
| 3.2375 |
2.4271 |
4.4216 |
3.0631 |
3.8148 |
| H9 |
2.2039 |
2.8369 |
1.0860 |
3.6056 |
2.0860 |
3.0793 |
2.5520 |
3.2375 |
| 4.4216 |
2.4271 |
3.8148 |
3.0631 |
| H10 |
3.4991 |
2.1061 |
4.4350 |
1.0818 |
5.5731 |
4.1209 |
3.7020 |
2.4271 |
4.4216 |
| 6.3559 |
1.8442 |
5.9441 |
| H11 |
3.4991 |
4.4350 |
2.1061 |
5.5731 |
1.0818 |
3.7020 |
4.1209 |
4.4216 |
2.4271 |
6.3559 |
| 5.9441 |
1.8442 |
| H12 |
2.7746 |
2.1067 |
3.8511 |
1.0838 |
5.1184 |
3.5219 |
2.4289 |
3.0631 |
3.8148 |
1.8442 |
5.9441 |
| 5.5353 |
| H13 |
2.7746 |
3.8511 |
2.1067 |
5.1184 |
1.0838 |
2.4289 |
3.5219 |
3.8148 |
3.0631 |
5.9441 |
1.8442 |
5.5353 |
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Maximum atom distance is 6.3559Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.024 |
|
C1 |
C3 |
C5 |
125.024 |
|
C2 |
C1 |
C3 |
112.264 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.593 |
|
C1 |
C3 |
H9 |
115.593 |
|
C2 |
C1 |
H6 |
109.696 |
|
C2 |
C1 |
H7 |
108.939 |
|
C2 |
C4 |
H10 |
121.668 |
|
C2 |
C4 |
H12 |
121.562 |
|
C3 |
C1 |
H6 |
108.939 |
|
C3 |
C1 |
H7 |
109.696 |
|
C3 |
C5 |
H11 |
121.668 |
|
C3 |
C5 |
H13 |
121.562 |
|
C4 |
C2 |
H8 |
119.379 |
|
C5 |
C3 |
H9 |
119.379 |
|
H6 |
C1 |
H7 |
107.178 |
|
H10 |
C4 |
H12 |
116.770 |
|
H11 |
C5 |
H13 |
116.770 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.