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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H6 (3-Penten-1-yne, (E)-)
1A' CS
1910171554
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4+ INChIKey=XAJOPMVSQIBJCW-SNAWJCMRSA-N
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2489 |
-0.5389 |
0.0000 |
|
-2.3108 |
-0.0901 |
0.0000 |
| H2 |
-2.6550 |
-1.0368 |
0.8817 |
|
-2.8061 |
-0.4993 |
0.8817 |
| H3 |
-2.6550 |
-1.0368 |
-0.8817 |
|
-2.8061 |
-0.4993 |
-0.8817 |
| H4 |
-2.5879 |
0.4980 |
0.0000 |
|
-2.4412 |
0.9930 |
0.0000 |
| C5 |
-0.7812 |
-0.6007 |
0.0000 |
|
-0.8833 |
-0.4368 |
0.0000 |
| H6 |
-0.3207 |
-1.5375 |
0.0000 |
|
-0.6143 |
-1.4454 |
0.0000 |
| C7 |
0.0000 |
0.4990 |
0.0000 |
|
0.0973 |
0.4894 |
0.0000 |
| H8 |
-0.4702 |
1.4350 |
0.0000 |
|
-0.1814 |
1.4992 |
0.0000 |
| C9 |
1.3417 |
0.4450 |
0.0000 |
|
1.4027 |
0.1749 |
0.0000 |
| C10 |
2.5440 |
0.4111 |
0.0000 |
|
2.5753 |
-0.0927 |
0.0000 |
| H11 |
3.5548 |
0.3845 |
0.0000 |
|
3.5615 |
-0.3159 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.0909 |
1.0909 |
1.0909 |
1.4690 |
2.1714 |
2.4768 |
2.6571 |
3.7230 |
4.8861 |
5.8766 |
| H2 |
1.0909 |
| 1.7633 |
1.7713 |
2.1163 |
2.5449 |
3.1914 |
3.4147 |
4.3528 |
5.4683 |
6.4310 |
| H3 |
1.0909 |
1.7633 |
| 1.7713 |
2.1163 |
2.5449 |
3.1914 |
3.4147 |
4.3528 |
5.4683 |
6.4310 |
| H4 |
1.0909 |
1.7713 |
1.7713 |
| 2.1146 |
3.0469 |
2.5879 |
2.3158 |
3.9300 |
5.1326 |
6.1437 |
| C5 |
1.4690 |
2.1163 |
2.1163 |
2.1146 |
|
1.0438 |
1.3489 |
2.0593 |
2.3664 |
3.4757 |
4.4464 |
| H6 |
2.1714 |
2.5449 |
2.5449 |
3.0469 |
1.0438 |
| 2.0616 |
2.9762 |
2.5873 |
3.4646 |
4.3259 |
| C7 |
2.4768 |
3.1914 |
3.1914 |
2.5879 |
1.3489 |
2.0616 |
|
1.0475 |
1.3428 |
2.5455 |
3.5566 |
| H8 |
2.6571 |
3.4147 |
3.4147 |
2.3158 |
2.0593 |
2.9762 |
1.0475 |
| 2.0648 |
3.1833 |
4.1598 |
| C9 |
3.7230 |
4.3528 |
4.3528 |
3.9300 |
2.3664 |
2.5873 |
1.3428 |
2.0648 |
|
1.2027 |
2.2139 |
| C10 |
4.8861 |
5.4683 |
5.4683 |
5.1326 |
3.4757 |
3.4646 |
2.5455 |
3.1833 |
1.2027 |
|
1.0111 |
| H11 |
5.8766 |
6.4310 |
6.4310 |
6.1437 |
4.4464 |
4.3259 |
3.5566 |
4.1598 |
2.2139 |
1.0111 |
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Maximum atom distance is 6.4310Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
122.978 |
|
C5 |
C7 |
C9 |
123.082 |
|
C7 |
C9 |
C10 |
179.309 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.584 |
|
H2 |
C1 |
H3 |
107.837 |
|
H2 |
C1 |
H4 |
108.547 |
|
H2 |
C1 |
C5 |
110.654 |
|
H3 |
C1 |
H4 |
108.547 |
|
H3 |
C1 |
C5 |
110.654 |
|
H4 |
C1 |
C5 |
110.516 |
|
C5 |
C7 |
H8 |
117.939 |
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H6 |
C5 |
C7 |
118.438 |
|
H8 |
C7 |
C9 |
118.979 |
|
C9 |
C10 |
H11 |
179.893 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.