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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, (E)-)
1A' C1
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ INChIKey=PMJHHCWVYXUKFD-SNAWJCMRSA-N
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4330 |
0.7035 |
0.0000 |
|
-2.5197 |
0.2554 |
0.0000 |
| C2 |
-1.4123 |
-0.1470 |
0.0000 |
|
-1.3630 |
-0.3980 |
0.0000 |
| C3 |
0.0000 |
0.2544 |
0.0000 |
|
-0.0457 |
0.2503 |
0.0000 |
| C4 |
1.0133 |
-0.6054 |
0.0000 |
|
1.1055 |
-0.4137 |
0.0000 |
| C5 |
2.4669 |
-0.2298 |
0.0000 |
|
2.4681 |
0.2166 |
0.0000 |
| H6 |
-2.2791 |
1.7747 |
0.0000 |
|
-2.5606 |
1.3369 |
0.0000 |
| H7 |
-3.4557 |
0.3549 |
0.0000 |
|
-3.4633 |
-0.2710 |
0.0000 |
| H8 |
-1.6113 |
-1.2124 |
0.0000 |
|
-1.3676 |
-1.4819 |
0.0000 |
| H9 |
0.2015 |
1.3199 |
0.0000 |
|
-0.0386 |
1.3347 |
0.0000 |
| H10 |
0.7936 |
-1.6682 |
0.0000 |
|
1.0801 |
-1.4987 |
0.0000 |
| H11 |
2.5981 |
0.8516 |
0.0000 |
|
2.4031 |
1.3040 |
0.0000 |
| H12 |
2.9714 |
-0.6373 |
0.8788 |
|
3.0376 |
-0.0937 |
0.8788 |
| H13 |
2.9714 |
-0.6373 |
-0.8788 |
|
3.0376 |
-0.0937 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3286 |
2.4741 |
3.6865 |
4.9880 |
1.0823 |
1.0804 |
2.0846 |
2.7056 |
4.0045 |
5.0332 |
5.6372 |
5.6372 |
| C2 |
1.3286 |
|
1.4682 |
2.4685 |
3.8800 |
2.1082 |
2.1041 |
1.0838 |
2.1808 |
2.6796 |
4.1328 |
4.4977 |
4.4977 |
| C3 |
2.4741 |
1.4682 |
|
1.3289 |
2.5140 |
2.7397 |
3.4571 |
2.1789 |
1.0844 |
2.0800 |
2.6658 |
3.2244 |
3.2244 |
| C4 |
3.6865 |
2.4685 |
1.3289 |
|
1.5013 |
4.0627 |
4.5710 |
2.6939 |
2.0895 |
1.0853 |
2.1527 |
2.1465 |
2.1465 |
| C5 |
4.9880 |
3.8800 |
2.5140 |
1.5013 |
| 5.1520 |
5.9513 |
4.1949 |
2.7448 |
2.2066 |
1.0893 |
1.0922 |
1.0922 |
| H6 |
1.0823 |
2.1082 |
2.7397 |
4.0627 |
5.1520 |
| 1.8440 |
3.0609 |
2.5220 |
4.6148 |
4.9638 |
5.8446 |
5.8446 |
| H7 |
1.0804 |
2.1041 |
3.4571 |
4.5710 |
5.9513 |
1.8440 |
| 2.4203 |
3.7823 |
4.7063 |
6.0740 |
6.5623 |
6.5623 |
| H8 |
2.0846 |
1.0838 |
2.1789 |
2.6939 |
4.1949 |
3.0609 |
2.4203 |
| 3.1143 |
2.4478 |
4.6882 |
4.7015 |
4.7015 |
| H9 |
2.7056 |
2.1808 |
1.0844 |
2.0895 |
2.7448 |
2.5220 |
3.7823 |
3.1143 |
| 3.0463 |
2.4419 |
3.5037 |
3.5037 |
| H10 |
4.0045 |
2.6796 |
2.0800 |
1.0853 |
2.2066 |
4.6148 |
4.7063 |
2.4478 |
3.0463 |
| 3.0993 |
2.5647 |
2.5647 |
| H11 |
5.0332 |
4.1328 |
2.6658 |
2.1527 |
1.0893 |
4.9638 |
6.0740 |
4.6882 |
2.4419 |
3.0993 |
| 1.7688 |
1.7688 |
| H12 |
5.6372 |
4.4977 |
3.2244 |
2.1465 |
1.0922 |
5.8446 |
6.5623 |
4.7015 |
3.5037 |
2.5647 |
1.7688 |
| 1.7576 |
| H13 |
5.6372 |
4.4977 |
3.2244 |
2.1465 |
1.0922 |
5.8446 |
6.5623 |
4.7015 |
3.5037 |
2.5647 |
1.7688 |
1.7576 |
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Maximum atom distance is 6.5623Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.335 |
|
C2 |
C3 |
C4 |
123.822 |
|
C3 |
C4 |
C5 |
125.199 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.217 |
|
C2 |
C1 |
H6 |
121.628 |
|
C2 |
C1 |
H7 |
121.378 |
|
C2 |
C3 |
H9 |
116.573 |
|
C3 |
C2 |
H8 |
116.448 |
|
C3 |
C4 |
H10 |
118.633 |
|
C4 |
C3 |
H9 |
119.605 |
|
C4 |
C5 |
H11 |
111.403 |
|
C4 |
C5 |
H12 |
110.726 |
|
C4 |
C5 |
H13 |
110.726 |
|
C5 |
C4 |
H10 |
116.168 |
|
H6 |
C1 |
H7 |
116.994 |
|
H11 |
C5 |
H12 |
108.348 |
|
H11 |
C5 |
H13 |
108.348 |
|
H12 |
C5 |
H13 |
107.145 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.