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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 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=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3309 |
-0.4174 |
0.0000 |
|
2.3680 |
0.0029 |
0.0000 |
| H2 |
-2.7656 |
-0.8977 |
0.8765 |
|
2.8800 |
0.3998 |
0.8765 |
| H3 |
-2.7656 |
-0.8977 |
-0.8765 |
|
2.8800 |
0.3998 |
-0.8765 |
| H4 |
-2.6305 |
0.6285 |
0.0000 |
|
2.4799 |
-1.0793 |
0.0000 |
| C5 |
-0.8439 |
-0.5497 |
0.0000 |
|
0.9270 |
0.3934 |
0.0000 |
| H6 |
-0.4297 |
-1.5513 |
0.0000 |
|
0.6946 |
1.4521 |
0.0000 |
| C7 |
0.0000 |
0.4970 |
0.0000 |
|
-0.0870 |
-0.4893 |
0.0000 |
| H8 |
-0.4004 |
1.5047 |
0.0000 |
|
0.1308 |
-1.5516 |
0.0000 |
| C9 |
1.4191 |
0.3631 |
0.0000 |
|
-1.4608 |
-0.1091 |
0.0000 |
| C10 |
2.6382 |
0.2776 |
0.0000 |
|
-2.6461 |
0.1885 |
0.0000 |
| H11 |
3.6964 |
0.1890 |
0.0000 |
|
-3.6724 |
0.4610 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.0899 |
1.0899 |
1.0879 |
1.4930 |
2.2137 |
2.5039 |
2.7242 |
3.8304 |
5.0176 |
6.0577 |
| H2 |
1.0899 |
| 1.7530 |
1.7652 |
2.1407 |
2.5791 |
3.2190 |
3.4834 |
4.4576 |
5.5992 |
6.6111 |
| H3 |
1.0899 |
1.7530 |
| 1.7652 |
2.1407 |
2.5791 |
3.2190 |
3.4834 |
4.4576 |
5.5992 |
6.6111 |
| H4 |
1.0879 |
1.7652 |
1.7652 |
| 2.1402 |
3.0976 |
2.6338 |
2.3961 |
4.0584 |
5.2804 |
6.3422 |
| C5 |
1.4930 |
2.1407 |
2.1407 |
2.1402 |
|
1.0839 |
1.3445 |
2.1017 |
2.4401 |
3.5790 |
4.5999 |
| H6 |
2.2137 |
2.5791 |
2.5791 |
3.0976 |
1.0839 |
| 2.0929 |
3.0561 |
2.6614 |
3.5717 |
4.4781 |
| C7 |
2.5039 |
3.2190 |
3.2190 |
2.6338 |
1.3445 |
2.0929 |
|
1.0843 |
1.4254 |
2.6473 |
3.7092 |
| H8 |
2.7242 |
3.4834 |
3.4834 |
2.3961 |
2.1017 |
3.0561 |
1.0843 |
| 2.1480 |
3.2770 |
4.3028 |
| C9 |
3.8304 |
4.4576 |
4.4576 |
4.0584 |
2.4401 |
2.6614 |
1.4254 |
2.1480 |
|
1.2221 |
2.2839 |
| C10 |
5.0176 |
5.5992 |
5.5992 |
5.2804 |
3.5790 |
3.5717 |
2.6473 |
3.2770 |
1.2221 |
|
1.0618 |
| H11 |
6.0577 |
6.6111 |
6.6111 |
6.3422 |
4.5999 |
4.4781 |
3.7092 |
4.3028 |
2.2839 |
1.0618 |
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Maximum atom distance is 6.6111Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
123.793 |
|
C5 |
C7 |
C9 |
123.486 |
|
C7 |
C9 |
C10 |
178.620 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
117.549 |
|
H2 |
C1 |
H3 |
107.061 |
|
H2 |
C1 |
H4 |
108.294 |
|
H2 |
C1 |
C5 |
110.988 |
|
H3 |
C1 |
H4 |
108.294 |
|
H3 |
C1 |
C5 |
110.988 |
|
H4 |
C1 |
C5 |
111.068 |
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C5 |
C7 |
H8 |
119.455 |
|
H6 |
C5 |
C7 |
118.659 |
|
H8 |
C7 |
C9 |
117.059 |
|
C9 |
C10 |
H11 |
179.220 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.