|
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 (2,3-Pentadiene)
1A C1
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3 INChIKey=PODAMDNJNMAKAZ-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0001 |
0.4224 |
0.0002 |
|
-0.0001 |
0.4224 |
0.0002 |
| C2 |
1.2490 |
0.4144 |
0.3911 |
|
1.2502 |
0.4144 |
0.3873 |
| C3 |
-1.2489 |
0.4139 |
-0.3916 |
|
-1.2501 |
0.4139 |
-0.3878 |
| C4 |
2.3307 |
-0.4638 |
-0.1871 |
|
2.3302 |
-0.4638 |
-0.1942 |
| C5 |
-2.3309 |
-0.4634 |
0.1874 |
|
-2.3303 |
-0.4634 |
0.1945 |
| H6 |
1.5473 |
1.0921 |
1.1941 |
|
1.5509 |
1.0921 |
1.1894 |
| H7 |
-1.5464 |
1.0903 |
-1.1959 |
|
-1.5500 |
1.0903 |
-1.1912 |
| H8 |
3.1472 |
0.1437 |
-0.5971 |
|
3.1454 |
0.1437 |
-0.6067 |
| H9 |
2.7665 |
-1.1061 |
0.5882 |
|
2.7683 |
-1.1061 |
0.5799 |
| H10 |
1.9390 |
-1.1003 |
-0.9842 |
|
1.9360 |
-1.1003 |
-0.9901 |
| H11 |
-3.1476 |
0.1446 |
0.5961 |
|
-3.1458 |
0.1446 |
0.6056 |
| H12 |
-2.7662 |
-1.1071 |
-0.5871 |
|
-2.7680 |
-1.1071 |
-0.5786 |
| H13 |
-1.9395 |
-1.0986 |
0.9857 |
|
-1.9365 |
-1.0985 |
0.9917 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3088 |
1.3089 |
2.5006 |
2.5005 |
2.0660 |
2.0659 |
3.2155 |
3.2150 |
2.6547 |
3.2155 |
3.2149 |
2.6544 |
| C2 |
1.3088 |
| 2.6177 |
1.5085 |
3.6916 |
1.0922 |
3.2848 |
2.1571 |
2.1572 |
2.1592 |
4.4097 |
4.4039 |
3.5790 |
| C3 |
1.3089 |
2.6177 |
| 3.6913 |
1.5085 |
3.2853 |
1.0922 |
4.4091 |
4.4038 |
3.5786 |
2.1572 |
2.1573 |
2.1591 |
| C4 |
2.5006 |
1.5085 |
3.6913 |
| 4.6766 |
2.2231 |
4.2971 |
1.0971 |
1.0972 |
1.0926 |
5.5674 |
5.1529 |
4.4737 |
| C5 |
2.5005 |
3.6916 |
1.5085 |
4.6766 |
| 4.2980 |
2.2233 |
5.5672 |
5.1534 |
4.4733 |
1.0971 |
1.0972 |
1.0926 |
| H6 |
2.0660 |
1.0922 |
3.2853 |
2.2231 |
4.2980 |
| 3.9094 |
2.5821 |
2.5856 |
3.1153 |
4.8268 |
5.1590 |
4.1231 |
| H7 |
2.0659 |
3.2848 |
1.0922 |
4.2971 |
2.2233 |
3.9094 |
| 4.8254 |
5.1583 |
4.1221 |
2.5825 |
2.5860 |
3.1153 |
| H8 |
3.2155 |
2.1571 |
4.4091 |
1.0971 |
5.5672 |
2.5821 |
4.8254 |
| 1.7641 |
1.7768 |
6.4069 |
6.0442 |
5.4702 |
| H9 |
3.2150 |
2.1572 |
4.4038 |
1.0972 |
5.1534 |
2.5856 |
5.1583 |
1.7641 |
| 1.7769 |
6.0449 |
5.6562 |
4.7228 |
| H10 |
2.6547 |
2.1592 |
3.5786 |
1.0926 |
4.4733 |
3.1153 |
4.1221 |
1.7768 |
1.7769 |
| 5.4700 |
4.7220 |
4.3501 |
| H11 |
3.2155 |
4.4097 |
2.1572 |
5.5674 |
1.0971 |
4.8268 |
2.5825 |
6.4069 |
6.0449 |
5.4700 |
| 1.7641 |
1.7768 |
| H12 |
3.2149 |
4.4039 |
2.1573 |
5.1529 |
1.0972 |
5.1590 |
2.5860 |
6.0442 |
5.6562 |
4.7220 |
1.7641 |
| 1.7769 |
| H13 |
2.6544 |
3.5790 |
2.1591 |
4.4737 |
1.0926 |
4.1231 |
3.1153 |
5.4702 |
4.7228 |
4.3501 |
1.7768 |
1.7769 |
|
Maximum atom distance is 6.4069Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.985 |
|
C1 |
C3 |
C5 |
124.974 |
|
C2 |
C1 |
C3 |
179.277 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.453 |
|
C1 |
C3 |
H7 |
118.446 |
|
C2 |
C4 |
H8 |
110.765 |
|
C2 |
C4 |
H9 |
110.776 |
|
C2 |
C4 |
H10 |
111.205 |
|
C3 |
C5 |
H11 |
110.772 |
|
C3 |
C5 |
H12 |
110.781 |
|
C3 |
C5 |
H13 |
111.198 |
|
C4 |
C2 |
H6 |
116.561 |
|
C5 |
C3 |
H7 |
116.579 |
|
H8 |
C4 |
H9 |
107.019 |
|
H8 |
C4 |
H10 |
108.465 |
|
H9 |
C4 |
H10 |
108.472 |
|
H11 |
C5 |
H12 |
107.018 |
|
H11 |
C5 |
H13 |
108.463 |
|
H12 |
C5 |
H13 |
108.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.