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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
BLYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3453 |
-0.4771 |
0.0000 |
|
2.3932 |
-0.0172 |
0.0000 |
| H2 |
-2.7763 |
-0.9834 |
0.8874 |
|
2.9194 |
0.3892 |
0.8874 |
| H3 |
-2.7763 |
-0.9834 |
-0.8874 |
|
2.9194 |
0.3892 |
-0.8874 |
| H4 |
-2.6853 |
0.5743 |
0.0000 |
|
2.5089 |
-1.1162 |
0.0000 |
| C5 |
-0.8428 |
-0.5765 |
0.0000 |
|
0.9436 |
0.3901 |
0.0000 |
| H6 |
-0.4100 |
-1.5883 |
0.0000 |
|
0.7290 |
1.4694 |
0.0000 |
| C7 |
0.0000 |
0.4896 |
0.0000 |
|
-0.1011 |
-0.4790 |
0.0000 |
| H8 |
-0.4225 |
1.5074 |
0.0000 |
|
0.1023 |
-1.5621 |
0.0000 |
| C9 |
1.4260 |
0.3992 |
0.0000 |
|
-1.4777 |
-0.0963 |
0.0000 |
| C10 |
2.6526 |
0.3577 |
0.0000 |
|
-2.6693 |
0.1975 |
0.0000 |
| H11 |
3.7266 |
0.3158 |
0.0000 |
|
-3.7115 |
0.4601 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.1088 |
1.1088 |
1.1050 |
1.5058 |
2.2316 |
2.5367 |
2.7632 |
3.8717 |
5.0671 |
6.1234 |
| H2 |
1.1088 |
| 1.7747 |
1.7950 |
2.1660 |
2.5985 |
3.2657 |
3.5400 |
4.5120 |
5.6620 |
6.6905 |
| H3 |
1.1088 |
1.7747 |
| 1.7950 |
2.1660 |
2.5985 |
3.2657 |
3.5400 |
4.5120 |
5.6620 |
6.6905 |
| H4 |
1.1050 |
1.7950 |
1.7950 |
| 2.1724 |
3.1390 |
2.6866 |
2.4476 |
4.1150 |
5.3423 |
6.4171 |
| C5 |
1.5058 |
2.1660 |
2.1660 |
2.1724 |
|
1.1004 |
1.3589 |
2.1258 |
2.4697 |
3.6181 |
4.6556 |
| H6 |
2.2316 |
2.5985 |
2.5985 |
3.1390 |
1.1004 |
| 2.1179 |
3.0957 |
2.7057 |
3.6286 |
4.5538 |
| C7 |
2.5367 |
3.2657 |
3.2657 |
2.6866 |
1.3589 |
2.1179 |
|
1.1020 |
1.4289 |
2.6559 |
3.7306 |
| H8 |
2.7632 |
3.5400 |
3.5400 |
2.4476 |
2.1258 |
3.0957 |
1.1020 |
| 2.1552 |
3.2830 |
4.3167 |
| C9 |
3.8717 |
4.5120 |
4.5120 |
4.1150 |
2.4697 |
2.7057 |
1.4289 |
2.1552 |
|
1.2273 |
2.3021 |
| C10 |
5.0671 |
5.6620 |
5.6620 |
5.3423 |
3.6181 |
3.6286 |
2.6559 |
3.2830 |
1.2273 |
|
1.0748 |
| H11 |
6.1234 |
6.6905 |
6.6905 |
6.4171 |
4.6556 |
4.5538 |
3.7306 |
4.3167 |
2.3021 |
1.0748 |
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Maximum atom distance is 6.6905Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.543 |
|
C5 |
C7 |
C9 |
124.700 |
|
C7 |
C9 |
C10 |
178.307 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
116.941 |
|
H2 |
C1 |
H3 |
106.312 |
|
H2 |
C1 |
H4 |
108.351 |
|
H2 |
C1 |
C5 |
110.960 |
|
H3 |
C1 |
H4 |
108.351 |
|
H3 |
C1 |
C5 |
110.960 |
|
H4 |
C1 |
C5 |
111.705 |
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C5 |
C7 |
H8 |
119.130 |
|
H6 |
C5 |
C7 |
118.516 |
|
H8 |
C7 |
C9 |
116.170 |
|
C9 |
C10 |
H11 |
179.701 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.