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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
MP2=FULL/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 |
0.4215 |
|
0.4024 |
-0.1255 |
0.0000 |
| C2 |
0.0000 |
1.3143 |
0.4175 |
|
0.3986 |
-0.1243 |
1.3143 |
| C3 |
0.0000 |
-1.3143 |
0.4175 |
|
0.3986 |
-0.1243 |
-1.3143 |
| C4 |
-0.8828 |
2.1576 |
-0.4654 |
|
-0.1815 |
0.9813 |
2.1576 |
| C5 |
0.8828 |
-2.1576 |
-0.4654 |
|
-0.7071 |
-0.7042 |
-2.1576 |
| H6 |
0.6768 |
1.8377 |
1.0934 |
|
0.8423 |
-0.9716 |
1.8377 |
| H7 |
-0.6768 |
-1.8377 |
1.0934 |
|
1.2453 |
0.3206 |
-1.8377 |
| H8 |
-1.5260 |
2.8060 |
0.1364 |
|
0.5845 |
1.4162 |
2.8060 |
| H9 |
-0.2816 |
2.8032 |
-1.1121 |
|
-0.9778 |
0.5999 |
2.8032 |
| H10 |
-1.5157 |
1.5307 |
-1.0946 |
|
-0.5938 |
1.7729 |
1.5307 |
| H11 |
1.5260 |
-2.8060 |
0.1364 |
|
-0.3241 |
-1.4975 |
-2.8060 |
| H12 |
0.2816 |
-2.8032 |
-1.1121 |
|
-1.1455 |
0.0622 |
-2.8032 |
| H13 |
1.5157 |
-1.5307 |
-1.0946 |
|
-1.4962 |
-1.1211 |
-1.5307 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3143 |
1.3143 |
2.4943 |
2.4943 |
2.0704 |
2.0704 |
3.2068 |
3.2076 |
2.6342 |
3.2068 |
3.2076 |
2.6342 |
| C2 |
1.3143 |
| 2.6286 |
1.5067 |
3.6896 |
1.0903 |
3.2939 |
2.1524 |
2.1531 |
2.1519 |
4.4028 |
4.4015 |
3.5607 |
| C3 |
1.3143 |
2.6286 |
| 3.6896 |
1.5067 |
3.2939 |
1.0903 |
4.4028 |
4.4015 |
3.5607 |
2.1524 |
2.1531 |
2.1519 |
| C4 |
2.4943 |
1.5067 |
3.6896 |
| 4.6625 |
2.2281 |
4.2936 |
1.0938 |
1.0938 |
1.0906 |
5.5500 |
5.1365 |
4.4444 |
| C5 |
2.4943 |
3.6896 |
1.5067 |
4.6625 |
| 4.2936 |
2.2281 |
5.5500 |
5.1365 |
4.4444 |
1.0938 |
1.0938 |
1.0906 |
| H6 |
2.0704 |
1.0903 |
3.2939 |
2.2281 |
4.2936 |
| 3.9167 |
2.5896 |
2.5913 |
3.1126 |
4.8167 |
5.1534 |
4.1033 |
| H7 |
2.0704 |
3.2939 |
1.0903 |
4.2936 |
2.2281 |
3.9167 |
| 4.8167 |
5.1534 |
4.1033 |
2.5896 |
2.5913 |
3.1126 |
| H8 |
3.2068 |
2.1524 |
4.4028 |
1.0938 |
5.5500 |
2.5896 |
4.8167 |
| 1.7628 |
1.7725 |
6.3883 |
6.0241 |
5.4383 |
| H9 |
3.2076 |
2.1531 |
4.4015 |
1.0938 |
5.1365 |
2.5913 |
5.1534 |
1.7628 |
| 1.7727 |
6.0241 |
5.6346 |
4.6919 |
| H10 |
2.6342 |
2.1519 |
3.5607 |
1.0906 |
4.4444 |
3.1126 |
4.1033 |
1.7725 |
1.7727 |
| 5.4383 |
4.6919 |
4.3084 |
| H11 |
3.2068 |
4.4028 |
2.1524 |
5.5500 |
1.0938 |
4.8167 |
2.5896 |
6.3883 |
6.0241 |
5.4383 |
| 1.7628 |
1.7725 |
| H12 |
3.2076 |
4.4015 |
2.1531 |
5.1365 |
1.0938 |
5.1534 |
2.5913 |
6.0241 |
5.6346 |
4.6919 |
1.7628 |
| 1.7727 |
| H13 |
2.6342 |
3.5607 |
2.1519 |
4.4444 |
1.0906 |
4.1033 |
3.1126 |
5.4383 |
4.6919 |
4.3084 |
1.7725 |
1.7727 |
|
Maximum atom distance is 6.3883Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.158 |
|
C1 |
C3 |
C5 |
124.158 |
|
C2 |
C1 |
C3 |
179.655 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.565 |
|
C1 |
C3 |
H7 |
118.565 |
|
C2 |
C4 |
H8 |
110.727 |
|
C2 |
C4 |
H9 |
110.778 |
|
C2 |
C4 |
H10 |
110.877 |
|
C3 |
C5 |
H11 |
110.727 |
|
C3 |
C5 |
H12 |
110.778 |
|
C3 |
C5 |
H13 |
110.877 |
|
C4 |
C2 |
H6 |
117.276 |
|
C5 |
C3 |
H7 |
117.276 |
|
H8 |
C4 |
H9 |
107.378 |
|
H8 |
C4 |
H10 |
108.476 |
|
H9 |
C4 |
H10 |
108.492 |
|
H11 |
C5 |
H12 |
107.378 |
|
H11 |
C5 |
H13 |
108.476 |
|
H12 |
C5 |
H13 |
108.492 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.