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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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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
B3LYP/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4135 |
|
0.3953 |
-0.1215 |
0.0000 |
| C2 |
0.0000 |
1.3137 |
0.4116 |
|
0.3934 |
-0.1209 |
1.3137 |
| C3 |
0.0000 |
-1.3137 |
0.4116 |
|
0.3934 |
-0.1209 |
-1.3137 |
| C4 |
-0.8745 |
2.1828 |
-0.4595 |
|
-0.6961 |
-0.7009 |
2.1828 |
| C5 |
0.8745 |
-2.1828 |
-0.4595 |
|
-0.1822 |
0.9709 |
-2.1828 |
| H6 |
0.6845 |
1.8331 |
1.0967 |
|
1.2494 |
0.3321 |
1.8331 |
| H7 |
-0.6845 |
-1.8331 |
1.0967 |
|
0.8471 |
-0.9766 |
-1.8331 |
| H8 |
-1.5148 |
2.8382 |
0.1567 |
|
-0.2953 |
-1.4940 |
2.8382 |
| H9 |
-0.2615 |
2.8439 |
-1.0971 |
|
-1.1255 |
0.0724 |
2.8439 |
| H10 |
-1.5228 |
1.5780 |
-1.1099 |
|
-1.5083 |
-1.1294 |
1.5780 |
| H11 |
1.5148 |
-2.8382 |
0.1567 |
|
0.5949 |
1.4019 |
-2.8382 |
| H12 |
0.2615 |
-2.8439 |
-1.0971 |
|
-0.9718 |
0.5723 |
-2.8439 |
| H13 |
1.5228 |
-1.5780 |
-1.1099 |
|
-0.6134 |
1.7817 |
-1.5780 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3137 |
1.3137 |
2.5083 |
2.5083 |
2.0726 |
2.0726 |
3.2274 |
3.2308 |
2.6702 |
3.2274 |
3.2308 |
2.6702 |
| C2 |
1.3137 |
| 2.6274 |
1.5096 |
3.7080 |
1.0990 |
3.2925 |
2.1642 |
2.1647 |
2.1688 |
4.4270 |
4.4306 |
3.6050 |
| C3 |
1.3137 |
2.6274 |
| 3.7080 |
1.5096 |
3.2925 |
1.0990 |
4.4270 |
4.4306 |
3.6050 |
2.1642 |
2.1647 |
2.1688 |
| C4 |
2.5083 |
1.5096 |
3.7080 |
| 4.7029 |
2.2303 |
4.3111 |
1.1042 |
1.1042 |
1.0996 |
5.5945 |
5.1927 |
4.5070 |
| C5 |
2.5083 |
3.7080 |
1.5096 |
4.7029 |
| 4.3111 |
2.2303 |
5.5945 |
5.1927 |
4.5070 |
1.1042 |
1.1042 |
1.0996 |
| H6 |
2.0726 |
1.0990 |
3.2925 |
2.2303 |
4.3111 |
| 3.9136 |
2.5944 |
2.5940 |
3.1315 |
4.8368 |
5.1832 |
4.1482 |
| H7 |
2.0726 |
3.2925 |
1.0990 |
4.3111 |
2.2303 |
3.9136 |
| 4.8368 |
5.1832 |
4.1482 |
2.5944 |
2.5940 |
3.1315 |
| H8 |
3.2274 |
2.1642 |
4.4270 |
1.1042 |
5.5945 |
2.5944 |
4.8368 |
| 1.7728 |
1.7868 |
6.4343 |
6.0839 |
5.5076 |
| H9 |
3.2308 |
2.1647 |
4.4306 |
1.1042 |
5.1927 |
2.5940 |
5.1832 |
1.7728 |
| 1.7870 |
6.0839 |
5.7117 |
4.7683 |
| H10 |
2.6702 |
2.1688 |
3.6050 |
1.0996 |
4.5070 |
3.1315 |
4.1482 |
1.7868 |
1.7870 |
| 5.5076 |
4.7683 |
4.3859 |
| H11 |
3.2274 |
4.4270 |
2.1642 |
5.5945 |
1.1042 |
4.8368 |
2.5944 |
6.4343 |
6.0839 |
5.5076 |
| 1.7728 |
1.7868 |
| H12 |
3.2308 |
4.4306 |
2.1647 |
5.1927 |
1.1042 |
5.1832 |
2.5940 |
6.0839 |
5.7117 |
4.7683 |
1.7728 |
| 1.7870 |
| H13 |
2.6702 |
3.6050 |
2.1688 |
4.5070 |
1.0996 |
4.1482 |
3.1315 |
5.5076 |
4.7683 |
4.3859 |
1.7868 |
1.7870 |
|
Maximum atom distance is 6.4343Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.209 |
|
C1 |
C3 |
C5 |
125.209 |
|
C2 |
C1 |
C3 |
179.832 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.148 |
|
C1 |
C3 |
H7 |
118.148 |
|
C2 |
C4 |
H8 |
110.833 |
|
C2 |
C4 |
H9 |
110.874 |
|
C2 |
C4 |
H10 |
111.482 |
|
C3 |
C5 |
H11 |
110.833 |
|
C3 |
C5 |
H12 |
110.874 |
|
C3 |
C5 |
H13 |
111.482 |
|
C4 |
C2 |
H6 |
116.643 |
|
C5 |
C3 |
H7 |
116.643 |
|
H8 |
C4 |
H9 |
106.783 |
|
H8 |
C4 |
H10 |
108.340 |
|
H9 |
C4 |
H10 |
108.363 |
|
H11 |
C5 |
H12 |
106.783 |
|
H11 |
C5 |
H13 |
108.340 |
|
H12 |
C5 |
H13 |
108.363 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.