|
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
MP2/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6938 |
|
0.6485 |
0.2467 |
0.0000 |
| C2 |
0.0000 |
1.2402 |
-0.1613 |
|
-0.1508 |
-0.0573 |
1.2402 |
| C3 |
0.0000 |
-1.2402 |
-0.1613 |
|
-0.1508 |
-0.0573 |
-1.2402 |
| C4 |
1.0019 |
2.1288 |
-0.2035 |
|
-0.5464 |
0.8640 |
2.1288 |
| C5 |
-1.0019 |
-2.1288 |
-0.2035 |
|
0.1660 |
-1.0088 |
-2.1288 |
| H6 |
-0.8859 |
-0.0087 |
1.3412 |
|
1.5685 |
-0.3511 |
-0.0087 |
| H7 |
0.8859 |
0.0087 |
1.3412 |
|
0.9386 |
1.3048 |
0.0087 |
| H8 |
-0.8737 |
1.3824 |
-0.7969 |
|
-0.4342 |
-1.1000 |
1.3824 |
| H9 |
0.8737 |
-1.3824 |
-0.7969 |
|
-1.0555 |
0.5333 |
-1.3824 |
| H10 |
0.9617 |
2.9971 |
-0.8528 |
|
-1.1390 |
0.5956 |
2.9971 |
| H11 |
-0.9617 |
-2.9971 |
-0.8528 |
|
-0.4552 |
-1.2021 |
-2.9971 |
| H12 |
1.8862 |
2.0057 |
0.4160 |
|
-0.2818 |
1.9108 |
2.0057 |
| H13 |
-1.8862 |
-2.0057 |
0.4160 |
|
1.0594 |
-1.6150 |
-2.0057 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5065 |
1.5065 |
2.5181 |
2.5181 |
1.0972 |
1.0972 |
2.2128 |
2.2128 |
3.5071 |
3.5071 |
2.7672 |
2.7672 |
| C2 |
1.5065 |
| 2.4805 |
1.3398 |
3.5151 |
2.1453 |
2.1352 |
1.0898 |
2.8364 |
2.1189 |
4.3998 |
2.1158 |
3.7983 |
| C3 |
1.5065 |
2.4805 |
| 3.5151 |
1.3398 |
2.1352 |
2.1453 |
2.8364 |
1.0898 |
4.3998 |
2.1189 |
3.7983 |
2.1158 |
| C4 |
2.5181 |
1.3398 |
3.5151 |
| 4.7055 |
3.2432 |
2.6257 |
2.1040 |
3.5632 |
1.0850 |
5.5274 |
1.0867 |
5.0811 |
| C5 |
2.5181 |
3.5151 |
1.3398 |
4.7055 |
| 2.6257 |
3.2432 |
3.5632 |
2.1040 |
5.5274 |
1.0850 |
5.0811 |
1.0867 |
| H6 |
1.0972 |
2.1453 |
2.1352 |
3.2432 |
2.6257 |
| 1.7718 |
2.5508 |
3.0911 |
4.1548 |
3.7082 |
3.5494 |
2.4175 |
| H7 |
1.0972 |
2.1352 |
2.1453 |
2.6257 |
3.2432 |
1.7718 |
| 3.0911 |
2.5508 |
3.7082 |
4.1548 |
2.4175 |
3.5494 |
| H8 |
2.2128 |
1.0898 |
2.8364 |
2.1040 |
3.5632 |
2.5508 |
3.0911 |
| 3.2707 |
2.4453 |
4.3807 |
3.0784 |
3.7383 |
| H9 |
2.2128 |
2.8364 |
1.0898 |
3.5632 |
2.1040 |
3.0911 |
2.5508 |
3.2707 |
| 4.3807 |
2.4453 |
3.7383 |
3.0784 |
| H10 |
3.5071 |
2.1189 |
4.3998 |
1.0850 |
5.5274 |
4.1548 |
3.7082 |
2.4453 |
4.3807 |
| 6.2953 |
1.8568 |
5.8948 |
| H11 |
3.5071 |
4.3998 |
2.1189 |
5.5274 |
1.0850 |
3.7082 |
4.1548 |
4.3807 |
2.4453 |
6.2953 |
| 5.8948 |
1.8568 |
| H12 |
2.7672 |
2.1158 |
3.7983 |
1.0867 |
5.0811 |
3.5494 |
2.4175 |
3.0784 |
3.7383 |
1.8568 |
5.8948 |
| 5.5065 |
| H13 |
2.7672 |
3.7983 |
2.1158 |
5.0811 |
1.0867 |
2.4175 |
3.5494 |
3.7383 |
3.0784 |
5.8948 |
1.8568 |
5.5065 |
|
Maximum atom distance is 6.2953Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.326 |
|
C1 |
C3 |
C5 |
124.326 |
|
C2 |
C1 |
C3 |
110.829 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.005 |
|
C1 |
C3 |
H9 |
116.005 |
|
C2 |
C1 |
H6 |
109.965 |
|
C2 |
C1 |
H7 |
109.170 |
|
C2 |
C4 |
H10 |
121.464 |
|
C2 |
C4 |
H12 |
121.024 |
|
C3 |
C1 |
H6 |
109.170 |
|
C3 |
C1 |
H7 |
109.965 |
|
C3 |
C5 |
H11 |
121.464 |
|
C3 |
C5 |
H13 |
121.024 |
|
C4 |
C2 |
H8 |
119.647 |
|
C5 |
C3 |
H9 |
119.647 |
|
H6 |
C1 |
H7 |
107.683 |
|
H10 |
C4 |
H12 |
117.512 |
|
H11 |
C5 |
H13 |
117.512 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.