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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 C6H10 (2-Hexyne)
1A' C1
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 INChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2245 |
-2.8195 |
0.0000 |
|
-2.0207 |
2.3164 |
0.0000 |
| C2 |
-1.7345 |
2.8492 |
0.0000 |
|
1.8286 |
-2.7897 |
0.0000 |
| C3 |
0.9317 |
-0.2973 |
0.0000 |
|
0.1315 |
0.9691 |
0.0000 |
| C4 |
0.0000 |
0.8263 |
0.0000 |
|
0.7463 |
-0.3547 |
0.0000 |
| C5 |
0.2324 |
-1.6638 |
0.0000 |
|
-1.4029 |
0.9242 |
0.0000 |
| C6 |
-0.7894 |
1.7413 |
0.0000 |
|
1.2338 |
-1.4605 |
0.0000 |
| H7 |
0.7090 |
-3.7842 |
0.0000 |
|
-3.1134 |
2.2649 |
0.0000 |
| H8 |
-2.7685 |
2.4887 |
0.0000 |
|
1.0591 |
-3.5688 |
0.0000 |
| H9 |
1.8711 |
-2.7884 |
0.8836 |
|
-1.7151 |
2.8869 |
0.8836 |
| H10 |
1.8711 |
-2.7884 |
-0.8836 |
|
-1.7151 |
2.8869 |
-0.8836 |
| H11 |
-0.4210 |
-1.7268 |
-0.8768 |
|
-1.7403 |
0.3611 |
-0.8768 |
| H12 |
-0.4210 |
-1.7268 |
0.8768 |
|
-1.7403 |
0.3611 |
0.8768 |
| H13 |
1.5900 |
-0.2280 |
-0.8763 |
|
0.4767 |
1.5339 |
-0.8763 |
| H14 |
1.5900 |
-0.2280 |
0.8763 |
|
0.4767 |
1.5339 |
0.8763 |
| H15 |
-1.6048 |
3.4825 |
0.8838 |
|
2.4563 |
-2.9445 |
0.8838 |
| H16 |
-1.6048 |
3.4825 |
-0.8838 |
|
2.4563 |
-2.9445 |
-0.8838 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.3945 |
2.5391 |
3.8459 |
1.5231 |
4.9856 |
1.0939 |
6.6423 |
1.0954 |
1.0954 |
2.1612 |
2.1612 |
2.7599 |
2.7599 |
6.9643 |
6.9643 |
| C2 |
6.3945 |
| 4.1242 |
2.6647 |
4.9230 |
1.4562 |
7.0691 |
1.0950 |
6.7500 |
6.7500 |
4.8408 |
4.8408 |
4.6140 |
4.6140 |
1.0950 |
1.0950 |
| C3 |
2.5391 |
4.1242 |
|
1.4596 |
1.5350 |
2.6680 |
3.4940 |
4.6317 |
2.8051 |
2.8051 |
2.1545 |
2.1545 |
1.0982 |
1.0982 |
4.6370 |
4.6370 |
| C4 |
3.8459 |
2.6647 |
1.4596 |
| 2.5009 |
1.2085 |
4.6647 |
3.2292 |
4.1650 |
4.1650 |
2.7321 |
2.7321 |
2.0994 |
2.0994 |
3.2268 |
3.2268 |
| C5 |
1.5231 |
4.9230 |
1.5350 |
2.5009 |
| 3.5551 |
2.1733 |
5.1233 |
2.1750 |
2.1750 |
1.0954 |
1.0954 |
2.1616 |
2.1616 |
5.5355 |
5.5355 |
| C6 |
4.9856 |
1.4562 |
2.6680 |
1.2085 |
3.5551 |
| 5.7251 |
2.1155 |
5.3270 |
5.3270 |
3.5961 |
3.5961 |
3.2105 |
3.2105 |
2.1161 |
2.1161 |
| H7 |
1.0939 |
7.0691 |
3.4940 |
4.6647 |
2.1733 |
5.7251 |
| 7.1723 |
1.7672 |
1.7672 |
2.5058 |
2.5058 |
3.7671 |
3.7671 |
7.6773 |
7.6773 |
| H8 |
6.6423 |
1.0950 |
4.6317 |
3.2292 |
5.1233 |
2.1155 |
7.1723 |
| 7.0819 |
7.0819 |
4.9040 |
4.9040 |
5.2100 |
5.2100 |
1.7672 |
1.7672 |
| H9 |
1.0954 |
6.7500 |
2.8051 |
4.1650 |
2.1750 |
5.3270 |
1.7672 |
7.0819 |
| 1.7673 |
3.0790 |
2.5260 |
3.1196 |
2.5758 |
7.1698 |
7.3844 |
| H10 |
1.0954 |
6.7500 |
2.8051 |
4.1650 |
2.1750 |
5.3270 |
1.7672 |
7.0819 |
1.7673 |
| 2.5260 |
3.0790 |
2.5758 |
3.1196 |
7.3844 |
7.1698 |
| H11 |
2.1612 |
4.8408 |
2.1545 |
2.7321 |
1.0954 |
3.5961 |
2.5058 |
4.9040 |
3.0790 |
2.5260 |
| 1.7537 |
2.5081 |
3.0601 |
5.6248 |
5.3421 |
| H12 |
2.1612 |
4.8408 |
2.1545 |
2.7321 |
1.0954 |
3.5961 |
2.5058 |
4.9040 |
2.5260 |
3.0790 |
1.7537 |
| 3.0601 |
2.5081 |
5.3421 |
5.6248 |
| H13 |
2.7599 |
4.6140 |
1.0982 |
2.0994 |
2.1616 |
3.2105 |
3.7671 |
5.2100 |
3.1196 |
2.5758 |
2.5081 |
3.0601 |
| 1.7525 |
5.2032 |
4.8964 |
| H14 |
2.7599 |
4.6140 |
1.0982 |
2.0994 |
2.1616 |
3.2105 |
3.7671 |
5.2100 |
2.5758 |
3.1196 |
3.0601 |
2.5081 |
1.7525 |
| 4.8964 |
5.2032 |
| H15 |
6.9643 |
1.0950 |
4.6370 |
3.2268 |
5.5355 |
2.1161 |
7.6773 |
1.7672 |
7.1698 |
7.3844 |
5.6248 |
5.3421 |
5.2032 |
4.8964 |
| 1.7676 |
| H16 |
6.9643 |
1.0950 |
4.6370 |
3.2268 |
5.5355 |
2.1161 |
7.6773 |
1.7672 |
7.3844 |
7.1698 |
5.3421 |
5.6248 |
4.8964 |
5.2032 |
1.7676 |
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Maximum atom distance is 7.6773Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.257 |
|
C2 |
C6 |
C4 |
179.684 |
|
C3 |
C4 |
C6 |
178.883 |
|
C4 |
C3 |
C5 |
113.235 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.179 |
|
C1 |
C5 |
H12 |
110.179 |
|
C3 |
C5 |
H11 |
108.841 |
|
C3 |
C5 |
H12 |
108.841 |
|
C4 |
C3 |
H13 |
109.517 |
|
C4 |
C3 |
H14 |
109.517 |
|
C5 |
C1 |
H7 |
111.237 |
|
C5 |
C1 |
H9 |
111.279 |
|
C5 |
C1 |
H10 |
111.279 |
|
C5 |
C3 |
H13 |
109.223 |
|
C5 |
C3 |
H14 |
109.223 |
|
C6 |
C2 |
H8 |
111.245 |
|
C6 |
C2 |
H15 |
111.296 |
|
C6 |
C2 |
H16 |
111.296 |
|
H7 |
C1 |
H9 |
107.652 |
|
H7 |
C1 |
H10 |
107.652 |
|
H8 |
C2 |
H15 |
107.593 |
|
H8 |
C2 |
H16 |
107.593 |
|
H9 |
C1 |
H10 |
107.553 |
|
H11 |
C5 |
H12 |
106.354 |
|
H13 |
C3 |
H14 |
105.861 |
|
H15 |
C2 |
H16 |
107.628 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.