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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
B3LYPultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4110 |
0.7793 |
0.0000 |
|
2.5218 |
-0.2467 |
0.0000 |
| C2 |
-1.4081 |
-0.1013 |
0.0000 |
|
1.3541 |
0.3995 |
0.0000 |
| C3 |
0.0000 |
0.2498 |
0.0000 |
|
0.0533 |
-0.2440 |
0.0000 |
| C4 |
0.9979 |
-0.6390 |
0.0000 |
|
-1.1113 |
0.4112 |
0.0000 |
| C5 |
2.4537 |
-0.3032 |
0.0000 |
|
-2.4619 |
-0.2275 |
0.0000 |
| H6 |
-2.2262 |
1.8466 |
0.0000 |
|
2.5691 |
-1.3289 |
0.0000 |
| H7 |
-3.4442 |
0.4619 |
0.0000 |
|
3.4634 |
0.2839 |
0.0000 |
| H8 |
-1.6377 |
-1.1629 |
0.0000 |
|
1.3518 |
1.4857 |
0.0000 |
| H9 |
0.2360 |
1.3109 |
0.0000 |
|
0.0493 |
-1.3311 |
0.0000 |
| H10 |
0.7476 |
-1.6967 |
0.0000 |
|
-1.0925 |
1.4980 |
0.0000 |
| H11 |
2.6178 |
0.7744 |
0.0000 |
|
-2.3922 |
-1.3153 |
0.0000 |
| H12 |
2.9559 |
-0.7242 |
0.8757 |
|
-3.0423 |
0.0766 |
0.8757 |
| H13 |
2.9559 |
-0.7242 |
-0.8757 |
|
-3.0423 |
0.0766 |
-0.8757 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3346 |
2.4685 |
3.6922 |
4.9837 |
1.0832 |
1.0809 |
2.0905 |
2.6998 |
4.0134 |
5.0288 |
5.6419 |
5.6419 |
| C2 |
1.3346 |
|
1.4512 |
2.4654 |
3.8671 |
2.1127 |
2.1125 |
1.0862 |
2.1673 |
2.6819 |
4.1200 |
4.4944 |
4.4944 |
| C3 |
2.4685 |
1.4512 |
|
1.3363 |
2.5153 |
2.7397 |
3.4507 |
2.1628 |
1.0870 |
2.0851 |
2.6698 |
3.2331 |
3.2331 |
| C4 |
3.6922 |
2.4654 |
1.3363 |
|
1.4940 |
4.0711 |
4.5765 |
2.6872 |
2.0935 |
1.0869 |
2.1498 |
2.1465 |
2.1465 |
| C5 |
4.9837 |
3.8671 |
2.5153 |
1.4940 |
| 5.1501 |
5.9473 |
4.1808 |
2.7430 |
2.2029 |
1.0900 |
1.0938 |
1.0938 |
| H6 |
1.0832 |
2.1127 |
2.7397 |
4.0711 |
5.1501 |
| 1.8442 |
3.0665 |
2.5198 |
4.6259 |
4.9613 |
5.8507 |
5.8507 |
| H7 |
1.0809 |
2.1125 |
3.4507 |
4.5765 |
5.9473 |
1.8442 |
| 2.4297 |
3.7768 |
4.7149 |
6.0700 |
6.5677 |
6.5677 |
| H8 |
2.0905 |
1.0862 |
2.1628 |
2.6872 |
4.1808 |
3.0665 |
2.4297 |
| 3.1033 |
2.4443 |
4.6757 |
4.6969 |
4.6969 |
| H9 |
2.6998 |
2.1673 |
1.0870 |
2.0935 |
2.7430 |
2.5198 |
3.7768 |
3.1033 |
| 3.0508 |
2.4415 |
3.5081 |
3.5081 |
| H10 |
4.0134 |
2.6819 |
2.0851 |
1.0869 |
2.2029 |
4.6259 |
4.7149 |
2.4443 |
3.0508 |
| 3.0990 |
2.5669 |
2.5669 |
| H11 |
5.0288 |
4.1200 |
2.6698 |
2.1498 |
1.0900 |
4.9613 |
6.0700 |
4.6757 |
2.4415 |
3.0990 |
| 1.7683 |
1.7683 |
| H12 |
5.6419 |
4.4944 |
3.2331 |
2.1465 |
1.0938 |
5.8507 |
6.5677 |
4.6969 |
3.5081 |
2.5669 |
1.7683 |
| 1.7515 |
| H13 |
5.6419 |
4.4944 |
3.2331 |
2.1465 |
1.0938 |
5.8507 |
6.5677 |
4.6969 |
3.5081 |
2.5669 |
1.7683 |
1.7515 |
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Maximum atom distance is 6.5677Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.718 |
|
C2 |
C3 |
C4 |
124.314 |
|
C3 |
C4 |
C5 |
125.325 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.082 |
|
C2 |
C1 |
H6 |
121.463 |
|
C2 |
C1 |
H7 |
121.640 |
|
C2 |
C3 |
H9 |
116.535 |
|
C3 |
C2 |
H8 |
116.200 |
|
C3 |
C4 |
H10 |
118.372 |
|
C4 |
C3 |
H9 |
119.151 |
|
C4 |
C5 |
H11 |
111.644 |
|
C4 |
C5 |
H12 |
111.154 |
|
C4 |
C5 |
H13 |
111.154 |
|
C5 |
C4 |
H10 |
116.303 |
|
H6 |
C1 |
H7 |
116.897 |
|
H11 |
C5 |
H12 |
108.144 |
|
H11 |
C5 |
H13 |
108.144 |
|
H12 |
C5 |
H13 |
106.387 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.