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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
mPW1PW91/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0001 |
0.6020 |
-0.5652 |
|
-0.5652 |
-0.0000 |
0.6020 |
| C2 |
0.0001 |
-0.6020 |
-0.5652 |
|
-0.5652 |
0.0002 |
-0.6020 |
| C3 |
0.0005 |
2.0595 |
-0.5482 |
|
-0.5482 |
0.0006 |
2.0595 |
| C4 |
-0.0005 |
-2.0595 |
-0.5482 |
|
-0.5482 |
-0.0005 |
-2.0595 |
| C5 |
-0.0001 |
2.6421 |
0.8670 |
|
0.8669 |
-0.0002 |
2.6421 |
| C6 |
0.0001 |
-2.6421 |
0.8670 |
|
0.8670 |
0.0000 |
-2.6421 |
| H7 |
0.8760 |
2.4230 |
-1.0963 |
|
-1.0962 |
0.8762 |
2.4230 |
| H8 |
-0.8740 |
2.4236 |
-1.0973 |
|
-1.0974 |
-0.8739 |
2.4236 |
| H9 |
-0.8760 |
-2.4230 |
-1.0963 |
|
-1.0964 |
-0.8759 |
-2.4230 |
| H10 |
0.8740 |
-2.4236 |
-1.0973 |
|
-1.0973 |
0.8742 |
-2.4236 |
| H11 |
-0.0001 |
3.7336 |
0.8328 |
|
0.8328 |
-0.0002 |
3.7336 |
| H12 |
-0.8827 |
2.3156 |
1.4192 |
|
1.4191 |
-0.8828 |
2.3156 |
| H13 |
0.8820 |
2.3157 |
1.4200 |
|
1.4201 |
0.8818 |
2.3157 |
| H14 |
0.0001 |
-3.7336 |
0.8328 |
|
0.8328 |
0.0001 |
-3.7336 |
| H15 |
0.8827 |
-2.3156 |
1.4192 |
|
1.4193 |
0.8825 |
-2.3156 |
| H16 |
-0.8820 |
-2.3157 |
1.4200 |
|
1.4199 |
-0.8821 |
-2.3157 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2039 |
1.4576 |
2.6615 |
2.4926 |
3.5461 |
2.0895 |
2.0894 |
3.1937 |
3.1940 |
3.4295 |
2.7664 |
2.7669 |
4.5554 |
3.6372 |
3.6375 |
| C2 |
1.2039 |
| 2.6615 |
1.4576 |
3.5461 |
2.4926 |
3.1937 |
3.1940 |
2.0895 |
2.0894 |
4.5554 |
3.6372 |
3.6375 |
3.4295 |
2.7664 |
2.7669 |
| C3 |
1.4576 |
2.6615 |
| 4.1189 |
1.5304 |
4.9099 |
1.0950 |
1.0950 |
4.6002 |
4.6003 |
2.1703 |
2.1717 |
2.1718 |
5.9554 |
4.8775 |
4.8780 |
| C4 |
2.6615 |
1.4576 |
4.1189 |
| 4.9099 |
1.5304 |
4.6002 |
4.6003 |
1.0950 |
1.0950 |
5.9554 |
4.8775 |
4.8780 |
2.1703 |
2.1717 |
2.1718 |
| C5 |
2.4926 |
3.5461 |
1.5304 |
4.9099 |
| 5.2843 |
2.1610 |
2.1610 |
5.5025 |
5.5031 |
1.0920 |
1.0911 |
1.0911 |
6.3758 |
5.0659 |
5.0659 |
| C6 |
3.5461 |
2.4926 |
4.9099 |
1.5304 |
5.2843 |
| 5.5025 |
5.5031 |
2.1610 |
2.1610 |
6.3758 |
5.0659 |
5.0659 |
1.0920 |
1.0911 |
1.0911 |
| H7 |
2.0895 |
3.1937 |
1.0950 |
4.6002 |
2.1610 |
5.5025 |
| 1.7501 |
5.1530 |
4.8466 |
2.4914 |
3.0712 |
2.5186 |
6.5110 |
5.3649 |
5.6461 |
| H8 |
2.0894 |
3.1940 |
1.0950 |
4.6003 |
2.1610 |
5.5031 |
1.7501 |
| 4.8466 |
5.1528 |
2.4911 |
2.5189 |
3.0712 |
6.5116 |
5.6462 |
5.3664 |
| H9 |
3.1937 |
2.0895 |
4.6002 |
1.0950 |
5.5025 |
2.1610 |
5.1530 |
4.8466 |
| 1.7501 |
6.5110 |
5.3649 |
5.6461 |
2.4914 |
3.0712 |
2.5186 |
| H10 |
3.1940 |
2.0894 |
4.6003 |
1.0950 |
5.5031 |
2.1610 |
4.8466 |
5.1528 |
1.7501 |
| 6.5116 |
5.6462 |
5.3664 |
2.4911 |
2.5189 |
3.0712 |
| H11 |
3.4295 |
4.5554 |
2.1703 |
5.9554 |
1.0920 |
6.3758 |
2.4914 |
2.4911 |
6.5110 |
6.5116 |
| 1.7702 |
1.7701 |
7.4672 |
6.1413 |
6.1414 |
| H12 |
2.7664 |
3.6372 |
2.1717 |
4.8775 |
1.0911 |
5.0659 |
3.0712 |
2.5189 |
5.3649 |
5.6462 |
1.7702 |
| 1.7646 |
6.1413 |
4.9562 |
4.6313 |
| H13 |
2.7669 |
3.6375 |
2.1718 |
4.8780 |
1.0911 |
5.0659 |
2.5186 |
3.0712 |
5.6461 |
5.3664 |
1.7701 |
1.7646 |
| 6.1414 |
4.6313 |
4.9560 |
| H14 |
4.5554 |
3.4295 |
5.9554 |
2.1703 |
6.3758 |
1.0920 |
6.5110 |
6.5116 |
2.4914 |
2.4911 |
7.4672 |
6.1413 |
6.1414 |
| 1.7702 |
1.7701 |
| H15 |
3.6372 |
2.7664 |
4.8775 |
2.1717 |
5.0659 |
1.0911 |
5.3649 |
5.6462 |
3.0712 |
2.5189 |
6.1413 |
4.9562 |
4.6313 |
1.7702 |
| 1.7646 |
| H16 |
3.6375 |
2.7669 |
4.8780 |
2.1718 |
5.0659 |
1.0911 |
5.6461 |
5.3664 |
2.5186 |
3.0712 |
6.1414 |
4.6313 |
4.9560 |
1.7701 |
1.7646 |
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Maximum atom distance is 7.4672Å
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 |
113.045 |
|
C2 |
C1 |
C3 |
179.333 |
|
C2 |
C4 |
C6 |
113.045 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.058 |
|
C1 |
C3 |
H8 |
109.048 |
|
C2 |
C4 |
H9 |
109.058 |
|
C2 |
C4 |
H10 |
109.048 |
|
C3 |
C5 |
H11 |
110.589 |
|
C3 |
C5 |
H12 |
110.758 |
|
C3 |
C5 |
H13 |
110.762 |
|
C4 |
C6 |
H14 |
110.589 |
|
C4 |
C6 |
H15 |
110.758 |
|
C4 |
C6 |
H16 |
110.762 |
|
C5 |
C3 |
H7 |
109.680 |
|
C5 |
C3 |
H8 |
109.680 |
|
C6 |
C4 |
H9 |
109.680 |
|
C6 |
C4 |
H10 |
109.680 |
|
H7 |
C3 |
H8 |
106.090 |
|
H9 |
C4 |
H10 |
106.090 |
|
H11 |
C5 |
H12 |
108.355 |
|
H11 |
C5 |
H13 |
108.354 |
|
H12 |
C5 |
H13 |
107.927 |
|
H14 |
C6 |
H15 |
108.355 |
|
H14 |
C6 |
H16 |
108.354 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.