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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4071 |
0.7804 |
0.0000 |
|
2.5178 |
-0.2528 |
0.0000 |
| C2 |
-1.4064 |
-0.1028 |
0.0000 |
|
1.3527 |
0.3984 |
0.0000 |
| C3 |
0.0000 |
0.2503 |
0.0000 |
|
0.0530 |
-0.2446 |
0.0000 |
| C4 |
0.9976 |
-0.6397 |
0.0000 |
|
-1.1104 |
0.4138 |
0.0000 |
| C5 |
2.4494 |
-0.3033 |
0.0000 |
|
-2.4580 |
-0.2225 |
0.0000 |
| H6 |
-2.2168 |
1.8486 |
0.0000 |
|
2.5581 |
-1.3371 |
0.0000 |
| H7 |
-3.4430 |
0.4656 |
0.0000 |
|
3.4635 |
0.2742 |
0.0000 |
| H8 |
-1.6368 |
-1.1660 |
0.0000 |
|
1.3527 |
1.4862 |
0.0000 |
| H9 |
0.2368 |
1.3129 |
0.0000 |
|
0.0466 |
-1.3332 |
0.0000 |
| H10 |
0.7440 |
-1.6986 |
0.0000 |
|
-1.0870 |
1.5024 |
0.0000 |
| H11 |
2.6117 |
0.7759 |
0.0000 |
|
-2.3881 |
-1.3115 |
0.0000 |
| H12 |
2.9518 |
-0.7239 |
0.8772 |
|
-3.0381 |
0.0823 |
0.8772 |
| H13 |
2.9518 |
-0.7239 |
-0.8772 |
|
-3.0381 |
0.0823 |
-0.8772 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3347 |
2.4648 |
3.6889 |
4.9759 |
1.0850 |
1.0827 |
2.0933 |
2.6970 |
4.0094 |
5.0188 |
5.6347 |
5.6347 |
| C2 |
1.3347 |
|
1.4501 |
2.4632 |
3.8610 |
2.1130 |
2.1145 |
1.0879 |
2.1690 |
2.6778 |
4.1131 |
4.4888 |
4.4888 |
| C3 |
2.4648 |
1.4501 |
|
1.3368 |
2.5112 |
2.7329 |
3.4498 |
2.1645 |
1.0887 |
2.0860 |
2.6641 |
3.2298 |
3.2298 |
| C4 |
3.6889 |
2.4632 |
1.3368 |
|
1.4903 |
4.0649 |
4.5761 |
2.6865 |
2.0955 |
1.0888 |
2.1469 |
2.1437 |
2.1437 |
| C5 |
4.9759 |
3.8610 |
2.5112 |
1.4903 |
| 5.1385 |
5.9424 |
4.1763 |
2.7399 |
2.2034 |
1.0913 |
1.0949 |
1.0949 |
| H6 |
1.0850 |
2.1130 |
2.7329 |
4.0649 |
5.1385 |
| 1.8483 |
3.0699 |
2.5114 |
4.6205 |
4.9462 |
5.8396 |
5.8396 |
| H7 |
1.0827 |
2.1145 |
3.4498 |
4.5761 |
5.9424 |
1.8483 |
| 2.4340 |
3.7761 |
4.7133 |
6.0627 |
6.5634 |
6.5634 |
| H8 |
2.0933 |
1.0879 |
2.1645 |
2.6865 |
4.1763 |
3.0699 |
2.4340 |
| 3.1073 |
2.4397 |
4.6713 |
4.6926 |
4.6926 |
| H9 |
2.6970 |
2.1690 |
1.0887 |
2.0955 |
2.7399 |
2.5114 |
3.7761 |
3.1073 |
| 3.0538 |
2.4348 |
3.5055 |
3.5055 |
| H10 |
4.0094 |
2.6778 |
2.0860 |
1.0888 |
2.2034 |
4.6205 |
4.7133 |
2.4397 |
3.0538 |
| 3.1002 |
2.5678 |
2.5678 |
| H11 |
5.0188 |
4.1131 |
2.6641 |
2.1469 |
1.0913 |
4.9462 |
6.0627 |
4.6713 |
2.4348 |
3.1002 |
| 1.7705 |
1.7705 |
| H12 |
5.6347 |
4.4888 |
3.2298 |
2.1437 |
1.0949 |
5.8396 |
6.5634 |
4.6926 |
3.5055 |
2.5678 |
1.7705 |
| 1.7544 |
| H13 |
5.6347 |
4.4888 |
3.2298 |
2.1437 |
1.0949 |
5.8396 |
6.5634 |
4.6926 |
3.5055 |
2.5678 |
1.7705 |
1.7544 |
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Maximum atom distance is 6.5634Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.476 |
|
C2 |
C3 |
C4 |
124.171 |
|
C3 |
C4 |
C5 |
125.218 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.203 |
|
C2 |
C1 |
H6 |
121.329 |
|
C2 |
C1 |
H7 |
121.668 |
|
C2 |
C3 |
H9 |
116.658 |
|
C3 |
C2 |
H8 |
116.322 |
|
C3 |
C4 |
H10 |
118.273 |
|
C4 |
C3 |
H9 |
119.172 |
|
C4 |
C5 |
H11 |
111.600 |
|
C4 |
C5 |
H12 |
111.117 |
|
C4 |
C5 |
H13 |
111.117 |
|
C5 |
C4 |
H10 |
116.509 |
|
H6 |
C1 |
H7 |
117.003 |
|
H11 |
C5 |
H12 |
108.161 |
|
H11 |
C5 |
H13 |
108.161 |
|
H12 |
C5 |
H13 |
106.482 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.