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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
PBEPBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3347 |
-0.4762 |
0.0000 |
|
2.3828 |
-0.0040 |
0.0000 |
| H2 |
-2.7674 |
-0.9790 |
0.8843 |
|
2.9079 |
0.4014 |
0.8843 |
| H3 |
-2.7674 |
-0.9790 |
-0.8843 |
|
2.9079 |
0.4014 |
-0.8843 |
| H4 |
-2.6729 |
0.5725 |
0.0000 |
|
2.5027 |
-1.0993 |
0.0000 |
| C5 |
-0.8408 |
-0.5782 |
0.0000 |
|
0.9401 |
0.3970 |
0.0000 |
| H6 |
-0.4067 |
-1.5862 |
0.0000 |
|
0.7179 |
1.4717 |
0.0000 |
| C7 |
0.0000 |
0.4868 |
0.0000 |
|
-0.0981 |
-0.4768 |
0.0000 |
| H8 |
-0.4237 |
1.5012 |
0.0000 |
|
0.1125 |
-1.5557 |
0.0000 |
| C9 |
1.4186 |
0.3960 |
0.0000 |
|
-1.4693 |
-0.1021 |
0.0000 |
| C10 |
2.6439 |
0.3637 |
0.0000 |
|
-2.6629 |
0.1765 |
0.0000 |
| H11 |
3.7164 |
0.3184 |
0.0000 |
|
-3.7044 |
0.4370 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.1054 |
1.1054 |
1.1019 |
1.4974 |
2.2247 |
2.5255 |
2.7499 |
3.8533 |
5.0489 |
6.1031 |
| H2 |
1.1054 |
| 1.7686 |
1.7883 |
2.1574 |
2.5930 |
3.2541 |
3.5251 |
4.4939 |
5.6450 |
6.6712 |
| H3 |
1.1054 |
1.7686 |
| 1.7883 |
2.1574 |
2.5930 |
3.2541 |
3.5251 |
4.4939 |
5.6450 |
6.6712 |
| H4 |
1.1019 |
1.7883 |
1.7883 |
| 2.1635 |
3.1299 |
2.6743 |
2.4334 |
4.0953 |
5.3209 |
6.3944 |
| C5 |
1.4974 |
2.1574 |
2.1574 |
2.1635 |
|
1.0975 |
1.3569 |
2.1208 |
2.4605 |
3.6098 |
4.6446 |
| H6 |
2.2247 |
2.5930 |
2.5930 |
3.1299 |
1.0975 |
| 2.1125 |
3.0874 |
2.6946 |
3.6205 |
4.5418 |
| C7 |
2.5255 |
3.2541 |
3.2541 |
2.6743 |
1.3569 |
2.1125 |
|
1.0993 |
1.4215 |
2.6467 |
3.7203 |
| H8 |
2.7499 |
3.5251 |
3.5251 |
2.4334 |
2.1208 |
3.0874 |
1.0993 |
| 2.1483 |
3.2717 |
4.3057 |
| C9 |
3.8533 |
4.4939 |
4.4939 |
4.0953 |
2.4605 |
2.6946 |
1.4215 |
2.1483 |
|
1.2257 |
2.2992 |
| C10 |
5.0489 |
5.6450 |
5.6450 |
5.3209 |
3.6098 |
3.6205 |
2.6467 |
3.2717 |
1.2257 |
|
1.0735 |
| H11 |
6.1031 |
6.6712 |
6.6712 |
6.3944 |
4.6446 |
4.5418 |
3.7203 |
4.3057 |
2.2992 |
1.0735 |
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Maximum atom distance is 6.6712Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.384 |
|
C5 |
C7 |
C9 |
124.628 |
|
C7 |
C9 |
C10 |
177.850 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
117.209 |
|
H2 |
C1 |
H3 |
106.250 |
|
H2 |
C1 |
H4 |
108.226 |
|
H2 |
C1 |
C5 |
111.069 |
|
H3 |
C1 |
H4 |
108.226 |
|
H3 |
C1 |
C5 |
111.069 |
|
H4 |
C1 |
C5 |
111.781 |
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C5 |
C7 |
H8 |
119.041 |
|
H6 |
C5 |
C7 |
118.407 |
|
H8 |
C7 |
C9 |
116.332 |
|
C9 |
C10 |
H11 |
179.096 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.