|
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 (1,3-Pentadiene, (E)-)
1A' C1
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ INChIKey=PMJHHCWVYXUKFD-SNAWJCMRSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4180 |
0.8236 |
0.0000 |
|
-2.5416 |
0.2555 |
0.0000 |
| C2 |
-1.4149 |
-0.0817 |
0.0000 |
|
-1.3598 |
-0.3995 |
0.0000 |
| C3 |
0.0000 |
0.2519 |
0.0000 |
|
-0.0570 |
0.2454 |
0.0000 |
| C4 |
0.9993 |
-0.6617 |
0.0000 |
|
1.1230 |
-0.4186 |
0.0000 |
| C5 |
2.4632 |
-0.3423 |
0.0000 |
|
2.4768 |
0.2235 |
0.0000 |
| H6 |
-2.2159 |
1.9009 |
0.0000 |
|
-2.5883 |
1.3506 |
0.0000 |
| H7 |
-3.4687 |
0.5199 |
0.0000 |
|
-3.4964 |
-0.2779 |
0.0000 |
| H8 |
-1.6610 |
-1.1532 |
0.0000 |
|
-1.3572 |
-1.4989 |
0.0000 |
| H9 |
0.2549 |
1.3221 |
0.0000 |
|
-0.0506 |
1.3455 |
0.0000 |
| H10 |
0.7308 |
-1.7285 |
0.0000 |
|
1.1027 |
-1.5185 |
0.0000 |
| H11 |
2.6431 |
0.7458 |
0.0000 |
|
2.4060 |
1.3242 |
0.0000 |
| H12 |
2.9697 |
-0.7730 |
0.8850 |
|
3.0676 |
-0.0815 |
0.8850 |
| H13 |
2.9697 |
-0.7730 |
-0.8850 |
|
3.0676 |
-0.0815 |
-0.8850 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3512 |
2.4847 |
3.7261 |
5.0186 |
1.0961 |
1.0937 |
2.1168 |
2.7190 |
4.0532 |
5.0617 |
5.6886 |
5.6886 |
| C2 |
1.3512 |
|
1.4537 |
2.4829 |
3.8869 |
2.1383 |
2.1401 |
1.0994 |
2.1815 |
2.7049 |
4.1415 |
4.5262 |
4.5262 |
| C3 |
2.4847 |
1.4537 |
|
1.3539 |
2.5339 |
2.7622 |
3.4790 |
2.1756 |
1.1002 |
2.1110 |
2.6889 |
3.2639 |
3.2639 |
| C4 |
3.7261 |
2.4829 |
1.3539 |
|
1.4984 |
4.1114 |
4.6215 |
2.7053 |
2.1188 |
1.1001 |
2.1641 |
2.1629 |
2.1629 |
| C5 |
5.0186 |
3.8869 |
2.5339 |
1.4984 |
| 5.1891 |
5.9942 |
4.2032 |
2.7653 |
2.2187 |
1.1029 |
1.1069 |
1.1069 |
| H6 |
1.0961 |
2.1383 |
2.7622 |
4.1114 |
5.1891 |
| 1.8646 |
3.1041 |
2.5377 |
4.6750 |
4.9944 |
5.9012 |
5.9012 |
| H7 |
1.0937 |
2.1401 |
3.4790 |
4.6215 |
5.9942 |
1.8646 |
| 2.4631 |
3.8090 |
4.7635 |
6.1160 |
6.6263 |
6.6263 |
| H8 |
2.1168 |
1.0994 |
2.1756 |
2.7053 |
4.2032 |
3.1041 |
2.4631 |
| 3.1301 |
2.4600 |
4.7044 |
4.7298 |
4.7298 |
| H9 |
2.7190 |
2.1815 |
1.1002 |
2.1188 |
2.7653 |
2.5377 |
3.8090 |
3.1301 |
| 3.0875 |
2.4567 |
3.5416 |
3.5416 |
| H10 |
4.0532 |
2.7049 |
2.1110 |
1.1001 |
2.2187 |
4.6750 |
4.7635 |
2.4600 |
3.0875 |
| 3.1272 |
2.5902 |
2.5902 |
| H11 |
5.0617 |
4.1415 |
2.6889 |
2.1641 |
1.1029 |
4.9944 |
6.1160 |
4.7044 |
2.4567 |
3.1272 |
| 1.7880 |
1.7880 |
| H12 |
5.6886 |
4.5262 |
3.2639 |
2.1629 |
1.1069 |
5.9012 |
6.6263 |
4.7298 |
3.5416 |
2.5902 |
1.7880 |
| 1.7700 |
| H13 |
5.6886 |
4.5262 |
3.2639 |
2.1629 |
1.1069 |
5.9012 |
6.6263 |
4.7298 |
3.5416 |
2.5902 |
1.7880 |
1.7700 |
|
Maximum atom distance is 6.6263Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.670 |
|
C2 |
C3 |
C4 |
124.302 |
|
C3 |
C4 |
C5 |
125.261 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.131 |
|
C2 |
C1 |
H6 |
121.440 |
|
C2 |
C1 |
H7 |
121.810 |
|
C2 |
C3 |
H9 |
116.662 |
|
C3 |
C2 |
H8 |
116.199 |
|
C3 |
C4 |
H10 |
118.311 |
|
C4 |
C3 |
H9 |
119.037 |
|
C4 |
C5 |
H11 |
111.691 |
|
C4 |
C5 |
H12 |
111.356 |
|
C4 |
C5 |
H13 |
111.356 |
|
C5 |
C4 |
H10 |
116.428 |
|
H6 |
C1 |
H7 |
116.749 |
|
H11 |
C5 |
H12 |
108.014 |
|
H11 |
C5 |
H13 |
108.014 |
|
H12 |
C5 |
H13 |
106.167 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.