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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/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0000 |
0.6008 |
-0.5638 |
|
-0.5638 |
-0.0000 |
0.6008 |
| C2 |
0.0000 |
-0.6008 |
-0.5638 |
|
-0.5638 |
0.0000 |
-0.6008 |
| C3 |
0.0000 |
2.0563 |
-0.5468 |
|
-0.5468 |
0.0000 |
2.0563 |
| C4 |
-0.0000 |
-2.0563 |
-0.5468 |
|
-0.5468 |
-0.0000 |
-2.0563 |
| C5 |
-0.0010 |
2.6398 |
0.8649 |
|
0.8649 |
-0.0010 |
2.6398 |
| C6 |
0.0010 |
-2.6398 |
0.8649 |
|
0.8649 |
0.0010 |
-2.6398 |
| H7 |
0.8737 |
2.4199 |
-1.0942 |
|
-1.0942 |
0.8737 |
2.4199 |
| H8 |
-0.8728 |
2.4200 |
-1.0956 |
|
-1.0956 |
-0.8728 |
2.4200 |
| H9 |
-0.8737 |
-2.4199 |
-1.0942 |
|
-1.0943 |
-0.8737 |
-2.4199 |
| H10 |
0.8728 |
-2.4200 |
-1.0956 |
|
-1.0956 |
0.8728 |
-2.4200 |
| H11 |
-0.0010 |
3.7292 |
0.8282 |
|
0.8282 |
-0.0010 |
3.7292 |
| H12 |
-0.8820 |
2.3153 |
1.4172 |
|
1.4172 |
-0.8820 |
2.3153 |
| H13 |
0.8791 |
2.3153 |
1.4185 |
|
1.4185 |
0.8791 |
2.3153 |
| H14 |
0.0010 |
-3.7292 |
0.8282 |
|
0.8282 |
0.0010 |
-3.7292 |
| H15 |
0.8820 |
-2.3153 |
1.4172 |
|
1.4172 |
0.8820 |
-2.3153 |
| H16 |
-0.8791 |
-2.3153 |
1.4185 |
|
1.4185 |
-0.8791 |
-2.3153 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2017 |
1.4556 |
2.6572 |
2.4897 |
3.5416 |
2.0866 |
2.0866 |
3.1890 |
3.1890 |
3.4241 |
2.7643 |
2.7644 |
4.5483 |
3.6340 |
3.6340 |
| C2 |
1.2017 |
| 2.6572 |
1.4556 |
3.5416 |
2.4897 |
3.1890 |
3.1890 |
2.0866 |
2.0866 |
4.5483 |
3.6340 |
3.6340 |
3.4241 |
2.7643 |
2.7644 |
| C3 |
1.4556 |
2.6572 |
| 4.1126 |
1.5276 |
4.9037 |
1.0932 |
1.0932 |
4.5934 |
4.5934 |
2.1655 |
2.1685 |
2.1685 |
5.9467 |
4.8730 |
4.8730 |
| C4 |
2.6572 |
1.4556 |
4.1126 |
| 4.9037 |
1.5276 |
4.5934 |
4.5934 |
1.0932 |
1.0932 |
5.9467 |
4.8730 |
4.8730 |
2.1655 |
2.1685 |
2.1685 |
| C5 |
2.4897 |
3.5416 |
1.5276 |
4.9037 |
| 5.2795 |
2.1568 |
2.1568 |
5.4955 |
5.4962 |
1.0901 |
1.0892 |
1.0892 |
6.3691 |
5.0634 |
5.0626 |
| C6 |
3.5416 |
2.4897 |
4.9037 |
1.5276 |
5.2795 |
| 5.4955 |
5.4962 |
2.1568 |
2.1568 |
6.3691 |
5.0634 |
5.0626 |
1.0901 |
1.0892 |
1.0892 |
| H7 |
2.0866 |
3.1890 |
1.0932 |
4.5934 |
2.1568 |
5.4955 |
| 1.7465 |
5.1456 |
4.8399 |
2.4850 |
3.0661 |
2.5149 |
6.5015 |
5.3600 |
5.6399 |
| H8 |
2.0866 |
3.1890 |
1.0932 |
4.5934 |
2.1568 |
5.4962 |
1.7465 |
| 4.8399 |
5.1451 |
2.4850 |
2.5149 |
3.0661 |
6.5021 |
5.6406 |
5.3613 |
| H9 |
3.1890 |
2.0866 |
4.5934 |
1.0932 |
5.4955 |
2.1568 |
5.1456 |
4.8399 |
| 1.7465 |
6.5015 |
5.3600 |
5.6399 |
2.4850 |
3.0661 |
2.5149 |
| H10 |
3.1890 |
2.0866 |
4.5934 |
1.0932 |
5.4962 |
2.1568 |
4.8399 |
5.1451 |
1.7465 |
| 6.5021 |
5.6406 |
5.3613 |
2.4850 |
2.5149 |
3.0661 |
| H11 |
3.4241 |
4.5483 |
2.1655 |
5.9467 |
1.0901 |
6.3691 |
2.4850 |
2.4850 |
6.5015 |
6.5021 |
| 1.7670 |
1.7670 |
7.4584 |
6.1370 |
6.1364 |
| H12 |
2.7643 |
3.6340 |
2.1685 |
4.8730 |
1.0892 |
5.0634 |
3.0661 |
2.5149 |
5.3600 |
5.6406 |
1.7670 |
| 1.7611 |
6.1370 |
4.9553 |
4.6306 |
| H13 |
2.7644 |
3.6340 |
2.1685 |
4.8730 |
1.0892 |
5.0626 |
2.5149 |
3.0661 |
5.6399 |
5.3613 |
1.7670 |
1.7611 |
| 6.1364 |
4.6306 |
4.9532 |
| H14 |
4.5483 |
3.4241 |
5.9467 |
2.1655 |
6.3691 |
1.0901 |
6.5015 |
6.5021 |
2.4850 |
2.4850 |
7.4584 |
6.1370 |
6.1364 |
| 1.7670 |
1.7670 |
| H15 |
3.6340 |
2.7643 |
4.8730 |
2.1685 |
5.0634 |
1.0892 |
5.3600 |
5.6406 |
3.0661 |
2.5149 |
6.1370 |
4.9553 |
4.6306 |
1.7670 |
| 1.7611 |
| H16 |
3.6340 |
2.7644 |
4.8730 |
2.1685 |
5.0626 |
1.0892 |
5.6399 |
5.3613 |
2.5149 |
3.0661 |
6.1364 |
4.6306 |
4.9532 |
1.7670 |
1.7611 |
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Maximum atom distance is 7.4584Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.333 |
|
C1 |
C3 |
C5 |
113.122 |
|
C2 |
C1 |
C3 |
179.333 |
|
C2 |
C4 |
C6 |
113.122 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.074 |
|
C1 |
C3 |
H8 |
109.072 |
|
C2 |
C4 |
H9 |
109.074 |
|
C2 |
C4 |
H10 |
109.072 |
|
C3 |
C5 |
H11 |
110.525 |
|
C3 |
C5 |
H12 |
110.814 |
|
C3 |
C5 |
H13 |
110.815 |
|
C4 |
C6 |
H14 |
110.525 |
|
C4 |
C6 |
H15 |
110.814 |
|
C4 |
C6 |
H16 |
110.815 |
|
C5 |
C3 |
H7 |
109.650 |
|
C5 |
C3 |
H8 |
109.649 |
|
C6 |
C4 |
H9 |
109.650 |
|
C6 |
C4 |
H10 |
109.649 |
|
H7 |
C3 |
H8 |
106.025 |
|
H9 |
C4 |
H10 |
106.025 |
|
H11 |
C5 |
H12 |
108.349 |
|
H11 |
C5 |
H13 |
108.349 |
|
H12 |
C5 |
H13 |
107.890 |
|
H14 |
C6 |
H15 |
108.349 |
|
H14 |
C6 |
H16 |
108.349 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.