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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2=FULL/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6758 |
|
0.6329 |
0.2369 |
0.0000 |
| C2 |
0.0000 |
1.2397 |
-0.1724 |
|
-0.1614 |
-0.0604 |
1.2397 |
| C3 |
0.0000 |
-1.2397 |
-0.1724 |
|
-0.1614 |
-0.0604 |
-1.2397 |
| C4 |
0.9860 |
2.1472 |
-0.1858 |
|
-0.5197 |
0.8583 |
2.1472 |
| C5 |
-0.9860 |
-2.1472 |
-0.1858 |
|
0.1717 |
-0.9886 |
-2.1472 |
| H6 |
-0.8810 |
-0.0112 |
1.3226 |
|
1.5476 |
-0.3614 |
-0.0112 |
| H7 |
0.8810 |
0.0112 |
1.3226 |
|
0.9298 |
1.2888 |
0.0112 |
| H8 |
-0.8585 |
1.3752 |
-0.8225 |
|
-0.4694 |
-1.0924 |
1.3752 |
| H9 |
0.8585 |
-1.3752 |
-0.8225 |
|
-1.0713 |
0.5156 |
-1.3752 |
| H10 |
0.9437 |
3.0167 |
-0.8255 |
|
-1.1040 |
0.5944 |
3.0167 |
| H11 |
-0.9437 |
-3.0167 |
-0.8255 |
|
-0.4423 |
-1.1732 |
-3.0167 |
| H12 |
1.8570 |
2.0386 |
0.4470 |
|
-0.2324 |
1.8959 |
2.0386 |
| H13 |
-1.8570 |
-2.0386 |
0.4470 |
|
1.0697 |
-1.5825 |
-2.0386 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5021 |
1.5021 |
2.5150 |
2.5150 |
1.0930 |
1.0930 |
2.2075 |
2.2075 |
3.4993 |
3.4993 |
2.7671 |
2.7671 |
| C2 |
1.5021 |
| 2.4794 |
1.3401 |
3.5275 |
2.1391 |
2.1262 |
1.0854 |
2.8280 |
2.1154 |
4.4084 |
2.1143 |
3.8183 |
| C3 |
1.5021 |
2.4794 |
| 3.5275 |
1.3401 |
2.1262 |
2.1391 |
2.8280 |
1.0854 |
4.4084 |
2.1154 |
3.8183 |
2.1143 |
| C4 |
2.5150 |
1.3401 |
3.5275 |
| 4.7255 |
3.2279 |
2.6170 |
2.0985 |
3.5817 |
1.0803 |
5.5497 |
1.0821 |
5.0994 |
| C5 |
2.5150 |
3.5275 |
1.3401 |
4.7255 |
| 2.6170 |
3.2279 |
3.5817 |
2.0985 |
5.5497 |
1.0803 |
5.0994 |
1.0821 |
| H6 |
1.0930 |
2.1391 |
2.1262 |
3.2279 |
2.6170 |
| 1.7621 |
2.5543 |
3.0803 |
4.1367 |
3.6948 |
3.5306 |
2.4145 |
| H7 |
1.0930 |
2.1262 |
2.1391 |
2.6170 |
3.2279 |
1.7621 |
| 3.0803 |
2.5543 |
3.6948 |
4.1367 |
2.4145 |
3.5306 |
| H8 |
2.2075 |
1.0854 |
2.8280 |
2.0985 |
3.5817 |
2.5543 |
3.0803 |
| 3.2423 |
2.4377 |
4.3927 |
3.0701 |
3.7766 |
| H9 |
2.2075 |
2.8280 |
1.0854 |
3.5817 |
2.0985 |
3.0803 |
2.5543 |
3.2423 |
| 4.3927 |
2.4377 |
3.7766 |
3.0701 |
| H10 |
3.4993 |
2.1154 |
4.4084 |
1.0803 |
5.5497 |
4.1367 |
3.6948 |
2.4377 |
4.3927 |
| 6.3218 |
1.8467 |
5.9177 |
| H11 |
3.4993 |
4.4084 |
2.1154 |
5.5497 |
1.0803 |
3.6948 |
4.1367 |
4.3927 |
2.4377 |
6.3218 |
| 5.9177 |
1.8467 |
| H12 |
2.7671 |
2.1143 |
3.8183 |
1.0821 |
5.0994 |
3.5306 |
2.4145 |
3.0701 |
3.7766 |
1.8467 |
5.9177 |
| 5.5152 |
| H13 |
2.7671 |
3.8183 |
2.1143 |
5.0994 |
1.0821 |
2.4145 |
3.5306 |
3.7766 |
3.0701 |
5.9177 |
1.8467 |
5.5152 |
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Maximum atom distance is 6.3218Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.369 |
|
C1 |
C3 |
C5 |
124.369 |
|
C2 |
C1 |
C3 |
111.240 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.186 |
|
C1 |
C3 |
H9 |
116.186 |
|
C2 |
C1 |
H6 |
110.035 |
|
C2 |
C1 |
H7 |
109.010 |
|
C2 |
C4 |
H10 |
121.477 |
|
C2 |
C4 |
H12 |
121.227 |
|
C3 |
C1 |
H6 |
109.010 |
|
C3 |
C1 |
H7 |
110.035 |
|
C3 |
C5 |
H11 |
121.477 |
|
C3 |
C5 |
H13 |
121.227 |
|
C4 |
C2 |
H8 |
119.433 |
|
C5 |
C3 |
H9 |
119.433 |
|
H6 |
C1 |
H7 |
107.433 |
|
H10 |
C4 |
H12 |
117.296 |
|
H11 |
C5 |
H13 |
117.296 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.