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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3819 |
0.9941 |
0.0000 |
|
2.5696 |
-0.2427 |
0.0000 |
| C2 |
-1.4614 |
0.0085 |
0.0000 |
|
1.3982 |
0.4254 |
0.0000 |
| C3 |
0.0000 |
0.2527 |
0.0000 |
|
0.0750 |
-0.2413 |
0.0000 |
| C4 |
0.9215 |
-0.7312 |
0.0000 |
|
-1.0970 |
0.4250 |
0.0000 |
| C5 |
2.4211 |
-0.5083 |
0.0000 |
|
-2.4628 |
-0.2328 |
0.0000 |
| H6 |
-2.0962 |
2.0388 |
0.0000 |
|
2.6066 |
-1.3252 |
0.0000 |
| H7 |
-3.4417 |
0.7752 |
0.0000 |
|
3.5167 |
0.2806 |
0.0000 |
| H8 |
-1.7833 |
-1.0259 |
0.0000 |
|
1.3987 |
1.5087 |
0.0000 |
| H9 |
0.3185 |
1.2888 |
0.0000 |
|
0.0781 |
-1.3253 |
0.0000 |
| H10 |
0.5841 |
-1.7623 |
0.0000 |
|
-1.0806 |
1.5097 |
0.0000 |
| H11 |
2.6626 |
0.5548 |
0.0000 |
|
-2.3781 |
-1.3196 |
0.0000 |
| H12 |
2.8796 |
-0.9663 |
0.8802 |
|
-3.0366 |
0.0686 |
0.8802 |
| H13 |
2.8796 |
-0.9663 |
-0.8802 |
|
-3.0366 |
0.0686 |
-0.8802 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3486 |
2.4946 |
3.7269 |
5.0325 |
1.0831 |
1.0821 |
2.1069 |
2.7165 |
4.0491 |
5.0636 |
5.6834 |
5.6834 |
| C2 |
1.3486 |
|
1.4817 |
2.4951 |
3.9167 |
2.1272 |
2.1235 |
1.0833 |
2.1927 |
2.7055 |
4.1600 |
4.5353 |
4.5353 |
| C3 |
2.4946 |
1.4817 |
|
1.3481 |
2.5378 |
2.7539 |
3.4811 |
2.1943 |
1.0840 |
2.0980 |
2.6796 |
3.2485 |
3.2485 |
| C4 |
3.7269 |
2.4951 |
1.3481 |
|
1.5160 |
4.0963 |
4.6159 |
2.7208 |
2.1082 |
1.0849 |
2.1645 |
2.1596 |
2.1596 |
| C5 |
5.0325 |
3.9167 |
2.5378 |
1.5160 |
| 5.1858 |
6.0016 |
4.2361 |
2.7659 |
2.2242 |
1.0901 |
1.0931 |
1.0931 |
| H6 |
1.0831 |
2.1272 |
2.7539 |
4.0963 |
5.1858 |
| 1.8458 |
3.0807 |
2.5285 |
4.6511 |
4.9847 |
5.8790 |
5.8790 |
| H7 |
1.0821 |
2.1235 |
3.4811 |
4.6159 |
6.0016 |
1.8458 |
| 2.4484 |
3.7951 |
4.7588 |
6.1082 |
6.6156 |
6.6156 |
| H8 |
2.1069 |
1.0833 |
2.1943 |
2.7208 |
4.2361 |
3.0807 |
2.4484 |
| 3.1266 |
2.4793 |
4.7185 |
4.7456 |
4.7456 |
| H9 |
2.7165 |
2.1927 |
1.0840 |
2.1082 |
2.7659 |
2.5285 |
3.7951 |
3.1266 |
| 3.0627 |
2.4563 |
3.5241 |
3.5241 |
| H10 |
4.0491 |
2.7055 |
2.0980 |
1.0849 |
2.2242 |
4.6511 |
4.7588 |
2.4793 |
3.0627 |
| 3.1127 |
2.5841 |
2.5841 |
| H11 |
5.0636 |
4.1600 |
2.6796 |
2.1645 |
1.0901 |
4.9847 |
6.1082 |
4.7185 |
2.4563 |
3.1127 |
| 1.7707 |
1.7707 |
| H12 |
5.6834 |
4.5353 |
3.2485 |
2.1596 |
1.0931 |
5.8790 |
6.6156 |
4.7456 |
3.5241 |
2.5841 |
1.7707 |
| 1.7604 |
| H13 |
5.6834 |
4.5353 |
3.2485 |
2.1596 |
1.0931 |
5.8790 |
6.6156 |
4.7456 |
3.5241 |
2.5841 |
1.7707 |
1.7604 |
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Maximum atom distance is 6.6156Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.555 |
|
C2 |
C3 |
C4 |
123.635 |
|
C3 |
C4 |
C5 |
124.666 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.674 |
|
C2 |
C1 |
H6 |
121.657 |
|
C2 |
C1 |
H7 |
121.376 |
|
C2 |
C3 |
H9 |
116.578 |
|
C3 |
C2 |
H8 |
116.771 |
|
C3 |
C4 |
H10 |
118.756 |
|
C4 |
C3 |
H9 |
119.787 |
|
C4 |
C5 |
H11 |
111.257 |
|
C4 |
C5 |
H12 |
110.689 |
|
C4 |
C5 |
H13 |
110.689 |
|
C5 |
C4 |
H10 |
116.578 |
|
H6 |
C1 |
H7 |
116.967 |
|
H11 |
C5 |
H12 |
108.401 |
|
H11 |
C5 |
H13 |
108.401 |
|
H12 |
C5 |
H13 |
107.273 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.