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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 C6H10 (3-Hexyne)
1A1 C2V
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3 INChIKey=DQQNMIPXXNPGCV-UHFFFAOYSA-N
PBEPBE/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6135 |
-0.5801 |
|
-0.5801 |
0.0001 |
0.6135 |
| C2 |
-0.0000 |
-0.6135 |
-0.5801 |
|
-0.5801 |
0.0001 |
-0.6135 |
| C3 |
0.0000 |
2.0807 |
-0.5535 |
|
-0.5535 |
0.0001 |
2.0807 |
| C4 |
-0.0000 |
-2.0807 |
-0.5535 |
|
-0.5535 |
0.0001 |
-2.0807 |
| C5 |
-0.0008 |
2.6649 |
0.8804 |
|
0.8804 |
-0.0009 |
2.6649 |
| C6 |
0.0008 |
-2.6649 |
0.8804 |
|
0.8804 |
0.0007 |
-2.6649 |
| H7 |
0.8836 |
2.4652 |
-1.1011 |
|
-1.1010 |
0.8838 |
2.4652 |
| H8 |
-0.8830 |
2.4652 |
-1.1021 |
|
-1.1023 |
-0.8828 |
2.4652 |
| H9 |
-0.8836 |
-2.4652 |
-1.1011 |
|
-1.1013 |
-0.8835 |
-2.4652 |
| H10 |
0.8830 |
-2.4652 |
-1.1021 |
|
-1.1020 |
0.8831 |
-2.4652 |
| H11 |
-0.0008 |
3.7679 |
0.8479 |
|
0.8479 |
-0.0010 |
3.7679 |
| H12 |
-0.8930 |
2.3325 |
1.4367 |
|
1.4365 |
-0.8933 |
2.3325 |
| H13 |
0.8909 |
2.3326 |
1.4377 |
|
1.4378 |
0.8907 |
2.3326 |
| H14 |
0.0008 |
-3.7679 |
0.8479 |
|
0.8479 |
0.0007 |
-3.7679 |
| H15 |
0.8930 |
-2.3325 |
1.4367 |
|
1.4368 |
0.8928 |
-2.3325 |
| H16 |
-0.8909 |
-2.3326 |
1.4377 |
|
1.4375 |
-0.8911 |
-2.3326 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2269 |
1.4675 |
2.6943 |
2.5182 |
3.5890 |
2.1169 |
2.1169 |
3.2451 |
3.2451 |
3.4626 |
2.7964 |
2.7965 |
4.6082 |
3.6801 |
3.6803 |
| C2 |
1.2269 |
| 2.6943 |
1.4675 |
3.5890 |
2.5182 |
3.2451 |
3.2451 |
2.1169 |
2.1169 |
4.6082 |
3.6801 |
3.6803 |
3.4626 |
2.7964 |
2.7965 |
| C3 |
1.4675 |
2.6943 |
| 4.1615 |
1.5483 |
4.9575 |
1.1084 |
1.1084 |
4.6633 |
4.6633 |
2.1933 |
2.1959 |
2.1959 |
6.0142 |
4.9229 |
4.9230 |
| C4 |
2.6943 |
1.4675 |
4.1615 |
| 4.9575 |
1.5483 |
4.6633 |
4.6633 |
1.1084 |
1.1084 |
6.0142 |
4.9229 |
4.9230 |
2.1933 |
2.1959 |
2.1959 |
| C5 |
2.5182 |
3.5890 |
1.5483 |
4.9575 |
| 5.3297 |
2.1791 |
2.1791 |
5.5699 |
5.5704 |
1.1035 |
1.1027 |
1.1027 |
6.4329 |
5.1070 |
5.1066 |
| C6 |
3.5890 |
2.5182 |
4.9575 |
1.5483 |
5.3297 |
| 5.5699 |
5.5704 |
2.1791 |
2.1791 |
6.4329 |
5.1070 |
5.1066 |
1.1035 |
1.1027 |
1.1027 |
| H7 |
2.1169 |
3.2451 |
1.1084 |
4.6633 |
2.1791 |
5.5699 |
| 1.7666 |
5.2376 |
4.9305 |
2.5056 |
3.1007 |
2.5423 |
6.5902 |
5.4276 |
5.7108 |
| H8 |
2.1169 |
3.2451 |
1.1084 |
4.6633 |
2.1791 |
5.5704 |
1.7666 |
| 4.9305 |
5.2371 |
2.5056 |
2.5423 |
3.1008 |
6.5906 |
5.7112 |
5.4286 |
| H9 |
3.2451 |
2.1169 |
4.6633 |
1.1084 |
5.5699 |
2.1791 |
5.2376 |
4.9305 |
| 1.7666 |
6.5902 |
5.4276 |
5.7108 |
2.5056 |
3.1007 |
2.5423 |
| H10 |
3.2451 |
2.1169 |
4.6633 |
1.1084 |
5.5704 |
2.1791 |
4.9305 |
5.2371 |
1.7666 |
| 6.5906 |
5.7112 |
5.4286 |
2.5056 |
2.5423 |
3.1008 |
| H11 |
3.4626 |
4.6082 |
2.1933 |
6.0142 |
1.1035 |
6.4329 |
2.5056 |
2.5056 |
6.5902 |
6.5906 |
| 1.7897 |
1.7897 |
7.5358 |
6.1936 |
6.1932 |
| H12 |
2.7964 |
3.6801 |
2.1959 |
4.9229 |
1.1027 |
5.1070 |
3.1007 |
2.5423 |
5.4276 |
5.7112 |
1.7897 |
| 1.7839 |
6.1936 |
4.9952 |
4.6650 |
| H13 |
2.7965 |
3.6803 |
2.1959 |
4.9230 |
1.1027 |
5.1066 |
2.5423 |
3.1008 |
5.7108 |
5.4286 |
1.7897 |
1.7839 |
| 6.1932 |
4.6650 |
4.9938 |
| H14 |
4.6082 |
3.4626 |
6.0142 |
2.1933 |
6.4329 |
1.1035 |
6.5902 |
6.5906 |
2.5056 |
2.5056 |
7.5358 |
6.1936 |
6.1932 |
| 1.7897 |
1.7897 |
| H15 |
3.6801 |
2.7964 |
4.9229 |
2.1959 |
5.1070 |
1.1027 |
5.4276 |
5.7112 |
3.1007 |
2.5423 |
6.1936 |
4.9952 |
4.6650 |
1.7897 |
| 1.7839 |
| H16 |
3.6803 |
2.7965 |
4.9230 |
2.1959 |
5.1066 |
1.1027 |
5.7108 |
5.4286 |
2.5423 |
3.1008 |
6.1932 |
4.6650 |
4.9938 |
1.7897 |
1.7839 |
|
Maximum atom distance is 7.5358Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.961 |
|
C1 |
C3 |
C5 |
113.203 |
|
C2 |
C1 |
C3 |
178.961 |
|
C2 |
C4 |
C6 |
113.203 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.748 |
|
C1 |
C3 |
H8 |
109.746 |
|
C2 |
C4 |
H9 |
109.748 |
|
C2 |
C4 |
H10 |
109.746 |
|
C3 |
C5 |
H11 |
110.475 |
|
C3 |
C5 |
H12 |
110.724 |
|
C3 |
C5 |
H13 |
110.725 |
|
C4 |
C6 |
H14 |
110.475 |
|
C4 |
C6 |
H15 |
110.724 |
|
C4 |
C6 |
H16 |
110.725 |
|
C5 |
C3 |
H7 |
109.094 |
|
C5 |
C3 |
H8 |
109.094 |
|
C6 |
C4 |
H9 |
109.094 |
|
C6 |
C4 |
H10 |
109.094 |
|
H7 |
C3 |
H8 |
105.677 |
|
H9 |
C4 |
H10 |
105.677 |
|
H11 |
C5 |
H12 |
108.429 |
|
H11 |
C5 |
H13 |
108.429 |
|
H12 |
C5 |
H13 |
107.970 |
|
H14 |
C6 |
H15 |
108.429 |
|
H14 |
C6 |
H16 |
108.429 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.