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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3404 |
-0.4180 |
0.0000 |
|
2.3774 |
0.0076 |
0.0000 |
| H2 |
-2.7701 |
-0.9025 |
0.8787 |
|
2.8843 |
0.4106 |
0.8787 |
| H3 |
-2.7701 |
-0.9025 |
-0.8787 |
|
2.8843 |
0.4106 |
-0.8787 |
| H4 |
-2.6442 |
0.6286 |
0.0000 |
|
2.4959 |
-1.0758 |
0.0000 |
| C5 |
-0.8492 |
-0.5473 |
0.0000 |
|
0.9310 |
0.3925 |
0.0000 |
| H6 |
-0.4431 |
-1.5548 |
0.0000 |
|
0.7049 |
1.4549 |
0.0000 |
| C7 |
0.0000 |
0.4995 |
0.0000 |
|
-0.0862 |
-0.4920 |
0.0000 |
| H8 |
-0.3866 |
1.5145 |
0.0000 |
|
0.1192 |
-1.5585 |
0.0000 |
| C9 |
1.4257 |
0.3603 |
0.0000 |
|
-1.4665 |
-0.1087 |
0.0000 |
| C10 |
2.6482 |
0.2784 |
0.0000 |
|
-2.6565 |
0.1831 |
0.0000 |
| H11 |
3.7077 |
0.1797 |
0.0000 |
|
-3.6830 |
0.4633 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.0915 |
1.0915 |
1.0898 |
1.4968 |
2.2118 |
2.5138 |
2.7481 |
3.8457 |
5.0370 |
6.0775 |
| H2 |
1.0915 |
| 1.7573 |
1.7698 |
2.1420 |
2.5715 |
3.2266 |
3.5065 |
4.4689 |
5.6147 |
6.6261 |
| H3 |
1.0915 |
1.7573 |
| 1.7698 |
2.1420 |
2.5715 |
3.2266 |
3.5065 |
4.4689 |
5.6147 |
6.6261 |
| H4 |
1.0898 |
1.7698 |
1.7698 |
| 2.1459 |
3.1004 |
2.6473 |
2.4252 |
4.0787 |
5.3040 |
6.3677 |
| C5 |
1.4968 |
2.1420 |
2.1420 |
2.1459 |
|
1.0862 |
1.3479 |
2.1131 |
2.4493 |
3.5936 |
4.6145 |
| H6 |
2.2118 |
2.5715 |
2.5715 |
3.1004 |
1.0862 |
| 2.1015 |
3.0698 |
2.6758 |
3.5940 |
4.4986 |
| C7 |
2.5138 |
3.2266 |
3.2266 |
2.6473 |
1.3479 |
2.1015 |
|
1.0862 |
1.4325 |
2.6575 |
3.7215 |
| H8 |
2.7481 |
3.5065 |
3.5065 |
2.4252 |
2.1131 |
3.0698 |
1.0862 |
| 2.1486 |
3.2769 |
4.3064 |
| C9 |
3.8457 |
4.4689 |
4.4689 |
4.0787 |
2.4493 |
2.6758 |
1.4325 |
2.1486 |
|
1.2253 |
2.2891 |
| C10 |
5.0370 |
5.6147 |
5.6147 |
5.3040 |
3.5936 |
3.5940 |
2.6575 |
3.2769 |
1.2253 |
|
1.0640 |
| H11 |
6.0775 |
6.6261 |
6.6261 |
6.3677 |
4.6145 |
4.4986 |
3.7215 |
4.3064 |
2.2891 |
1.0640 |
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Maximum atom distance is 6.6261Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.093 |
|
C5 |
C7 |
C9 |
123.473 |
|
C7 |
C9 |
C10 |
178.255 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
116.913 |
|
H2 |
C1 |
H3 |
107.217 |
|
H2 |
C1 |
H4 |
108.454 |
|
H2 |
C1 |
C5 |
110.724 |
|
H3 |
C1 |
H4 |
108.454 |
|
H3 |
C1 |
C5 |
110.724 |
|
H4 |
C1 |
C5 |
111.143 |
|
C5 |
C7 |
H8 |
120.102 |
|
H6 |
C5 |
C7 |
118.994 |
|
H8 |
C7 |
C9 |
116.424 |
|
C9 |
C10 |
H11 |
178.508 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.