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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
mPW1PW91/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0002 |
0.6046 |
-0.5677 |
|
-0.5677 |
0.0002 |
0.6046 |
| C2 |
-0.0002 |
-0.6046 |
-0.5677 |
|
-0.5677 |
-0.0002 |
-0.6046 |
| C3 |
0.0002 |
2.0645 |
-0.5485 |
|
-0.5485 |
0.0002 |
2.0645 |
| C4 |
-0.0002 |
-2.0645 |
-0.5485 |
|
-0.5485 |
-0.0002 |
-2.0645 |
| C5 |
-0.0014 |
2.6454 |
0.8685 |
|
0.8685 |
-0.0014 |
2.6454 |
| C6 |
0.0014 |
-2.6454 |
0.8685 |
|
0.8685 |
0.0014 |
-2.6454 |
| H7 |
0.8760 |
2.4331 |
-1.0956 |
|
-1.0956 |
0.8760 |
2.4331 |
| H8 |
-0.8743 |
2.4330 |
-1.0975 |
|
-1.0975 |
-0.8743 |
2.4330 |
| H9 |
-0.8760 |
-2.4331 |
-1.0956 |
|
-1.0956 |
-0.8759 |
-2.4331 |
| H10 |
0.8743 |
-2.4330 |
-1.0975 |
|
-1.0975 |
0.8743 |
-2.4330 |
| H11 |
-0.0018 |
3.7377 |
0.8355 |
|
0.8355 |
-0.0018 |
3.7377 |
| H12 |
-0.8848 |
2.3182 |
1.4207 |
|
1.4207 |
-0.8848 |
2.3182 |
| H13 |
0.8809 |
2.3188 |
1.4227 |
|
1.4227 |
0.8809 |
2.3188 |
| H14 |
0.0018 |
-3.7377 |
0.8355 |
|
0.8355 |
0.0018 |
-3.7377 |
| H15 |
0.8848 |
-2.3182 |
1.4207 |
|
1.4207 |
0.8848 |
-2.3182 |
| H16 |
-0.8809 |
-2.3188 |
1.4227 |
|
1.4227 |
-0.8809 |
-2.3188 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2092 |
1.4600 |
2.6692 |
2.4955 |
3.5532 |
2.0950 |
2.0949 |
3.2053 |
3.2049 |
3.4330 |
2.7701 |
2.7705 |
4.5634 |
3.6440 |
3.6447 |
| C2 |
1.2092 |
| 2.6692 |
1.4600 |
3.5532 |
2.4955 |
3.2053 |
3.2049 |
2.0950 |
2.0949 |
4.5634 |
3.6440 |
3.6447 |
3.4330 |
2.7701 |
2.7705 |
| C3 |
1.4600 |
2.6692 |
| 4.1290 |
1.5315 |
4.9185 |
1.0964 |
1.0964 |
4.6147 |
4.6144 |
2.1715 |
2.1738 |
2.1739 |
5.9650 |
4.8855 |
4.8862 |
| C4 |
2.6692 |
1.4600 |
4.1290 |
| 4.9185 |
1.5315 |
4.6147 |
4.6144 |
1.0964 |
1.0964 |
5.9650 |
4.8855 |
4.8862 |
2.1715 |
2.1738 |
2.1739 |
| C5 |
2.4955 |
3.5532 |
1.5315 |
4.9185 |
| 5.2909 |
2.1616 |
2.1616 |
5.5149 |
5.5156 |
1.0928 |
1.0919 |
1.0919 |
6.3832 |
5.0722 |
5.0719 |
| C6 |
3.5532 |
2.4955 |
4.9185 |
1.5315 |
5.2909 |
| 5.5149 |
5.5156 |
2.1616 |
2.1616 |
6.3832 |
5.0722 |
5.0719 |
1.0928 |
1.0919 |
1.0919 |
| H7 |
2.0950 |
3.2053 |
1.0964 |
4.6147 |
2.1616 |
5.5149 |
| 1.7503 |
5.1719 |
4.8661 |
2.4903 |
3.0733 |
2.5208 |
6.5248 |
5.3765 |
5.6576 |
| H8 |
2.0949 |
3.2049 |
1.0964 |
4.6144 |
2.1616 |
5.5156 |
1.7503 |
| 4.8661 |
5.1706 |
2.4901 |
2.5209 |
3.0733 |
6.5255 |
5.6577 |
5.3787 |
| H9 |
3.2053 |
2.0950 |
4.6147 |
1.0964 |
5.5149 |
2.1616 |
5.1719 |
4.8661 |
| 1.7503 |
6.5248 |
5.3765 |
5.6576 |
2.4903 |
3.0733 |
2.5208 |
| H10 |
3.2049 |
2.0949 |
4.6144 |
1.0964 |
5.5156 |
2.1616 |
4.8661 |
5.1706 |
1.7503 |
| 6.5255 |
5.6577 |
5.3787 |
2.4901 |
2.5209 |
3.0733 |
| H11 |
3.4330 |
4.5634 |
2.1715 |
5.9650 |
1.0928 |
6.3832 |
2.4903 |
2.4901 |
6.5248 |
6.5255 |
| 1.7712 |
1.7712 |
7.4755 |
6.1484 |
6.1481 |
| H12 |
2.7701 |
3.6440 |
2.1738 |
4.8855 |
1.0919 |
5.0722 |
3.0733 |
2.5209 |
5.3765 |
5.6577 |
1.7712 |
| 1.7657 |
6.1484 |
4.9626 |
4.6370 |
| H13 |
2.7705 |
3.6447 |
2.1739 |
4.8862 |
1.0919 |
5.0719 |
2.5208 |
3.0733 |
5.6576 |
5.3787 |
1.7712 |
1.7657 |
| 6.1481 |
4.6370 |
4.9609 |
| H14 |
4.5634 |
3.4330 |
5.9650 |
2.1715 |
6.3832 |
1.0928 |
6.5248 |
6.5255 |
2.4903 |
2.4901 |
7.4755 |
6.1484 |
6.1481 |
| 1.7712 |
1.7712 |
| H15 |
3.6440 |
2.7701 |
4.8855 |
2.1738 |
5.0722 |
1.0919 |
5.3765 |
5.6577 |
3.0733 |
2.5209 |
6.1484 |
4.9626 |
4.6370 |
1.7712 |
| 1.7657 |
| H16 |
3.6447 |
2.7705 |
4.8862 |
2.1739 |
5.0719 |
1.0919 |
5.6576 |
5.3787 |
2.5208 |
3.0733 |
6.1481 |
4.6370 |
4.9609 |
1.7712 |
1.7657 |
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Maximum atom distance is 7.4755Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.248 |
|
C1 |
C3 |
C5 |
113.044 |
|
C2 |
C1 |
C3 |
179.248 |
|
C2 |
C4 |
C6 |
113.044 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.247 |
|
C1 |
C3 |
H8 |
109.237 |
|
C2 |
C4 |
H9 |
109.247 |
|
C2 |
C4 |
H10 |
109.237 |
|
C3 |
C5 |
H11 |
110.562 |
|
C3 |
C5 |
H12 |
110.801 |
|
C3 |
C5 |
H13 |
110.806 |
|
C4 |
C6 |
H14 |
110.562 |
|
C4 |
C6 |
H15 |
110.801 |
|
C4 |
C6 |
H16 |
110.806 |
|
C5 |
C3 |
H7 |
109.574 |
|
C5 |
C3 |
H8 |
109.570 |
|
C6 |
C4 |
H9 |
109.574 |
|
C6 |
C4 |
H10 |
109.570 |
|
H7 |
C3 |
H8 |
105.921 |
|
H9 |
C4 |
H10 |
105.921 |
|
H11 |
C5 |
H12 |
108.336 |
|
H11 |
C5 |
H13 |
108.335 |
|
H12 |
C5 |
H13 |
107.902 |
|
H14 |
C6 |
H15 |
108.336 |
|
H14 |
C6 |
H16 |
108.335 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.