|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CCD/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6652 |
|
0.6240 |
0.2305 |
0.0000 |
| C2 |
0.0000 |
1.2491 |
-0.1802 |
|
-0.1691 |
-0.0625 |
1.2491 |
| C3 |
0.0000 |
-1.2491 |
-0.1802 |
|
-0.1691 |
-0.0625 |
-1.2491 |
| C4 |
0.9697 |
2.1666 |
-0.1749 |
|
-0.5001 |
0.8490 |
2.1666 |
| C5 |
-0.9697 |
-2.1666 |
-0.1749 |
|
0.1720 |
-0.9702 |
-2.1666 |
| H6 |
-0.8797 |
-0.0081 |
1.3153 |
|
1.5386 |
-0.3694 |
-0.0081 |
| H7 |
0.8797 |
0.0081 |
1.3153 |
|
0.9289 |
1.2810 |
0.0081 |
| H8 |
-0.8533 |
1.3743 |
-0.8397 |
|
-0.4919 |
-1.0914 |
1.3743 |
| H9 |
0.8533 |
-1.3743 |
-0.8397 |
|
-1.0833 |
0.5095 |
-1.3743 |
| H10 |
0.9272 |
3.0429 |
-0.8070 |
|
-1.0782 |
0.5900 |
3.0429 |
| H11 |
-0.9272 |
-3.0429 |
-0.8070 |
|
-0.4356 |
-1.1493 |
-3.0429 |
| H12 |
1.8371 |
2.0705 |
0.4662 |
|
-0.1993 |
1.8848 |
2.0705 |
| H13 |
-1.8371 |
-2.0705 |
0.4662 |
|
1.0740 |
-1.5617 |
-2.0705 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5083 |
1.5083 |
2.5180 |
2.5180 |
1.0938 |
1.0938 |
2.2094 |
2.2094 |
3.5051 |
3.5051 |
2.7751 |
2.7751 |
| C2 |
1.5083 |
| 2.4982 |
1.3350 |
3.5507 |
2.1426 |
2.1332 |
1.0857 |
2.8364 |
2.1142 |
4.4355 |
2.1136 |
3.8487 |
| C3 |
1.5083 |
2.4982 |
| 3.5507 |
1.3350 |
2.1332 |
2.1426 |
2.8364 |
1.0857 |
4.4355 |
2.1142 |
3.8487 |
2.1136 |
| C4 |
2.5180 |
1.3350 |
3.5507 |
| 4.7474 |
3.2202 |
2.6245 |
2.0960 |
3.6046 |
1.0813 |
5.5800 |
1.0829 |
5.1227 |
| C5 |
2.5180 |
3.5507 |
1.3350 |
4.7474 |
| 2.6245 |
3.2202 |
3.6046 |
2.0960 |
5.5800 |
1.0813 |
5.1227 |
1.0829 |
| H6 |
1.0938 |
2.1426 |
2.1332 |
3.2202 |
2.6245 |
| 1.7594 |
2.5603 |
3.0844 |
4.1324 |
3.7035 |
3.5245 |
2.4272 |
| H7 |
1.0938 |
2.1332 |
2.1426 |
2.6245 |
3.2202 |
1.7594 |
| 3.0844 |
2.5603 |
3.7035 |
4.1324 |
2.4272 |
3.5245 |
| H8 |
2.2094 |
1.0857 |
2.8364 |
2.0960 |
3.6046 |
2.5603 |
3.0844 |
| 3.2353 |
2.4404 |
4.4178 |
3.0706 |
3.8131 |
| H9 |
2.2094 |
2.8364 |
1.0857 |
3.6046 |
2.0960 |
3.0844 |
2.5603 |
3.2353 |
| 4.4178 |
2.4404 |
3.8131 |
3.0706 |
| H10 |
3.5051 |
2.1142 |
4.4355 |
1.0813 |
5.5800 |
4.1324 |
3.7035 |
2.4404 |
4.4178 |
| 6.3619 |
1.8424 |
5.9505 |
| H11 |
3.5051 |
4.4355 |
2.1142 |
5.5800 |
1.0813 |
3.7035 |
4.1324 |
4.4178 |
2.4404 |
6.3619 |
| 5.9505 |
1.8424 |
| H12 |
2.7751 |
2.1136 |
3.8487 |
1.0829 |
5.1227 |
3.5245 |
2.4272 |
3.0706 |
3.8131 |
1.8424 |
5.9505 |
| 5.5360 |
| H13 |
2.7751 |
3.8487 |
2.1136 |
5.1227 |
1.0829 |
2.4272 |
3.5245 |
3.8131 |
3.0706 |
5.9505 |
1.8424 |
5.5360 |
|
Maximum atom distance is 6.3619Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.537 |
|
C1 |
C3 |
C5 |
124.537 |
|
C2 |
C1 |
C3 |
111.818 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.843 |
|
C1 |
C3 |
H9 |
115.843 |
|
C2 |
C1 |
H6 |
109.829 |
|
C2 |
C1 |
H7 |
109.087 |
|
C2 |
C4 |
H10 |
121.740 |
|
C2 |
C4 |
H12 |
121.547 |
|
C3 |
C1 |
H6 |
109.087 |
|
C3 |
C1 |
H7 |
109.829 |
|
C3 |
C5 |
H11 |
121.740 |
|
C3 |
C5 |
H13 |
121.547 |
|
C4 |
C2 |
H8 |
119.612 |
|
C5 |
C3 |
H9 |
119.612 |
|
H6 |
C1 |
H7 |
107.075 |
|
H10 |
C4 |
H12 |
116.713 |
|
H11 |
C5 |
H13 |
116.713 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.