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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
B97D3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0001 |
0.4202 |
0.0002 |
|
-0.0001 |
0.4202 |
0.0002 |
| C2 |
1.2579 |
0.4154 |
0.3922 |
|
1.2591 |
0.4154 |
0.3884 |
| C3 |
-1.2580 |
0.4157 |
-0.3922 |
|
-1.2592 |
0.4157 |
-0.3884 |
| C4 |
2.3450 |
-0.4641 |
-0.1880 |
|
2.3445 |
-0.4641 |
-0.1951 |
| C5 |
-2.3450 |
-0.4642 |
0.1878 |
|
-2.3444 |
-0.4642 |
0.1949 |
| H6 |
1.5563 |
1.0955 |
1.1983 |
|
1.5599 |
1.0955 |
1.1935 |
| H7 |
-1.5560 |
1.0958 |
-1.1983 |
|
-1.5596 |
1.0957 |
-1.1936 |
| H8 |
3.1635 |
0.1473 |
-0.5984 |
|
3.1617 |
0.1473 |
-0.6080 |
| H9 |
2.7821 |
-1.1088 |
0.5903 |
|
2.7839 |
-1.1087 |
0.5819 |
| H10 |
1.9532 |
-1.1028 |
-0.9887 |
|
1.9502 |
-1.1028 |
-0.9946 |
| H11 |
-3.1636 |
0.1467 |
0.5986 |
|
-3.1618 |
0.1467 |
0.6082 |
| H12 |
-2.7820 |
-1.1088 |
-0.5904 |
|
-2.7838 |
-1.1089 |
-0.5820 |
| H13 |
-1.9528 |
-1.1030 |
0.9883 |
|
-1.9498 |
-1.1030 |
0.9942 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3177 |
1.3177 |
2.5134 |
2.5131 |
2.0769 |
2.0769 |
3.2312 |
3.2290 |
2.6669 |
3.2312 |
3.2289 |
2.6664 |
| C2 |
1.3177 |
| 2.6354 |
1.5139 |
3.7143 |
1.0960 |
3.3031 |
2.1643 |
2.1646 |
2.1668 |
4.4345 |
4.4283 |
3.6013 |
| C3 |
1.3177 |
2.6354 |
| 3.7145 |
1.5140 |
3.3033 |
1.0960 |
4.4344 |
4.4285 |
3.6018 |
2.1646 |
2.1647 |
2.1667 |
| C4 |
2.5134 |
1.5139 |
3.7145 |
| 4.7050 |
2.2307 |
4.3211 |
1.1010 |
1.1010 |
1.0966 |
5.5979 |
5.1830 |
4.5014 |
| C5 |
2.5131 |
3.7143 |
1.5140 |
4.7050 |
| 4.3213 |
2.2310 |
5.5978 |
5.1830 |
4.5018 |
1.1010 |
1.1010 |
1.0966 |
| H6 |
2.0769 |
1.0960 |
3.3033 |
2.2307 |
4.3213 |
| 3.9281 |
2.5903 |
2.5944 |
3.1261 |
4.8515 |
5.1845 |
4.1462 |
| H7 |
2.0769 |
3.3031 |
1.0960 |
4.3211 |
2.2310 |
3.9281 |
| 4.8511 |
5.1844 |
4.1463 |
2.5912 |
2.5948 |
3.1262 |
| H8 |
3.2312 |
2.1643 |
4.4344 |
1.1010 |
5.5978 |
2.5903 |
4.8511 |
| 1.7709 |
1.7832 |
6.4393 |
6.0767 |
5.5006 |
| H9 |
3.2290 |
2.1646 |
4.4285 |
1.1010 |
5.1830 |
2.5944 |
5.1844 |
1.7709 |
| 1.7833 |
6.0768 |
5.6880 |
4.7515 |
| H10 |
2.6669 |
2.1668 |
3.6018 |
1.0966 |
4.5018 |
3.1261 |
4.1463 |
1.7832 |
1.7833 |
| 5.5011 |
4.7519 |
4.3778 |
| H11 |
3.2312 |
4.4345 |
2.1646 |
5.5979 |
1.1010 |
4.8515 |
2.5912 |
6.4393 |
6.0768 |
5.5011 |
| 1.7708 |
1.7831 |
| H12 |
3.2289 |
4.4283 |
2.1647 |
5.1830 |
1.1010 |
5.1845 |
2.5948 |
6.0767 |
5.6880 |
4.7519 |
1.7708 |
| 1.7833 |
| H13 |
2.6664 |
3.6013 |
2.1667 |
4.5014 |
1.0966 |
4.1462 |
3.1262 |
5.5006 |
4.7515 |
4.3778 |
1.7831 |
1.7833 |
|
Maximum atom distance is 6.4393Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
133.985 |
|
C1 |
C3 |
C5 |
133.985 |
|
C2 |
C1 |
C3 |
167.946 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.284 |
|
C1 |
C3 |
H7 |
109.284 |
|
C2 |
C4 |
H8 |
109.913 |
|
C2 |
C4 |
H9 |
110.120 |
|
C2 |
C4 |
H10 |
110.858 |
|
C3 |
C5 |
H11 |
109.913 |
|
C3 |
C5 |
H12 |
110.120 |
|
C3 |
C5 |
H13 |
110.858 |
|
C4 |
C2 |
H6 |
82.728 |
|
C5 |
C3 |
H7 |
82.728 |
|
H8 |
C4 |
H9 |
109.317 |
|
H8 |
C4 |
H10 |
108.585 |
|
H9 |
C4 |
H10 |
108.001 |
|
H11 |
C5 |
H12 |
109.317 |
|
H11 |
C5 |
H13 |
108.585 |
|
H12 |
C5 |
H13 |
108.001 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.