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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
MP2/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0000 |
0.6117 |
-0.5780 |
|
-0.5780 |
-0.0000 |
0.6117 |
| C2 |
0.0000 |
-0.6117 |
-0.5780 |
|
-0.5780 |
-0.0000 |
-0.6117 |
| C3 |
0.0000 |
2.0763 |
-0.5502 |
|
-0.5502 |
-0.0000 |
2.0763 |
| C4 |
-0.0000 |
-2.0763 |
-0.5502 |
|
-0.5502 |
-0.0000 |
-2.0763 |
| C5 |
0.0013 |
2.6339 |
0.8753 |
|
0.8753 |
0.0013 |
2.6339 |
| C6 |
-0.0013 |
-2.6339 |
0.8753 |
|
0.8753 |
-0.0012 |
-2.6339 |
| H7 |
0.8737 |
2.4487 |
-1.0900 |
|
-1.0901 |
0.8736 |
2.4487 |
| H8 |
-0.8746 |
2.4487 |
-1.0885 |
|
-1.0884 |
-0.8747 |
2.4487 |
| H9 |
-0.8737 |
-2.4487 |
-1.0900 |
|
-1.0899 |
-0.8738 |
-2.4487 |
| H10 |
0.8746 |
-2.4487 |
-1.0885 |
|
-1.0885 |
0.8746 |
-2.4487 |
| H11 |
0.0012 |
3.7233 |
0.8617 |
|
0.8617 |
0.0013 |
3.7233 |
| H12 |
-0.8793 |
2.2954 |
1.4179 |
|
1.4179 |
-0.8792 |
2.2954 |
| H13 |
0.8828 |
2.2955 |
1.4163 |
|
1.4163 |
0.8829 |
2.2955 |
| H14 |
-0.0012 |
-3.7233 |
0.8617 |
|
0.8617 |
-0.0012 |
-3.7233 |
| H15 |
0.8793 |
-2.2954 |
1.4179 |
|
1.4178 |
0.8794 |
-2.2954 |
| H16 |
-0.8828 |
-2.2955 |
1.4163 |
|
1.4164 |
-0.8827 |
-2.2955 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2234 |
1.4649 |
2.6882 |
2.4902 |
3.5561 |
2.0976 |
2.0976 |
3.2236 |
3.2236 |
3.4285 |
2.7553 |
2.7553 |
4.5678 |
3.6343 |
3.6343 |
| C2 |
1.2234 |
| 2.6882 |
1.4649 |
3.5561 |
2.4902 |
3.2236 |
3.2236 |
2.0976 |
2.0976 |
4.5678 |
3.6343 |
3.6343 |
3.4285 |
2.7553 |
2.7553 |
| C3 |
1.4649 |
2.6882 |
| 4.1527 |
1.5307 |
4.9212 |
1.0924 |
1.0924 |
4.6401 |
4.6401 |
2.1694 |
2.1667 |
2.1667 |
5.9691 |
4.8743 |
4.8744 |
| C4 |
2.6882 |
1.4649 |
4.1527 |
| 4.9212 |
1.5307 |
4.6401 |
4.6401 |
1.0924 |
1.0924 |
5.9691 |
4.8743 |
4.8744 |
2.1694 |
2.1667 |
2.1667 |
| C5 |
2.4902 |
3.5561 |
1.5307 |
4.9212 |
| 5.2678 |
2.1582 |
2.1582 |
5.5191 |
5.5183 |
1.0895 |
1.0883 |
1.0883 |
6.3573 |
5.0363 |
5.0372 |
| C6 |
3.5561 |
2.4902 |
4.9212 |
1.5307 |
5.2678 |
| 5.5191 |
5.5183 |
2.1582 |
2.1582 |
6.3573 |
5.0363 |
5.0372 |
1.0895 |
1.0883 |
1.0883 |
| H7 |
2.0976 |
3.2236 |
1.0924 |
4.6401 |
2.1582 |
5.5191 |
| 1.7483 |
5.1998 |
4.8974 |
2.4890 |
3.0637 |
2.5110 |
6.5321 |
5.3662 |
5.6457 |
| H8 |
2.0976 |
3.2236 |
1.0924 |
4.6401 |
2.1582 |
5.5183 |
1.7483 |
| 4.8974 |
5.2004 |
2.4890 |
2.5110 |
3.0637 |
6.5314 |
5.6449 |
5.3648 |
| H9 |
3.2236 |
2.0976 |
4.6401 |
1.0924 |
5.5191 |
2.1582 |
5.1998 |
4.8974 |
| 1.7483 |
6.5321 |
5.3662 |
5.6457 |
2.4890 |
3.0637 |
2.5110 |
| H10 |
3.2236 |
2.0976 |
4.6401 |
1.0924 |
5.5183 |
2.1582 |
4.8974 |
5.2004 |
1.7483 |
| 6.5314 |
5.6449 |
5.3648 |
2.4890 |
2.5110 |
3.0637 |
| H11 |
3.4285 |
4.5678 |
2.1694 |
5.9691 |
1.0895 |
6.3573 |
2.4890 |
2.4890 |
6.5321 |
6.5314 |
| 1.7674 |
1.7674 |
7.4467 |
6.1079 |
6.1086 |
| H12 |
2.7553 |
3.6343 |
2.1667 |
4.8743 |
1.0883 |
5.0363 |
3.0637 |
2.5110 |
5.3662 |
5.6449 |
1.7674 |
| 1.7622 |
6.1079 |
4.9162 |
4.5909 |
| H13 |
2.7553 |
3.6343 |
2.1667 |
4.8744 |
1.0883 |
5.0372 |
2.5110 |
3.0637 |
5.6457 |
5.3648 |
1.7674 |
1.7622 |
| 6.1086 |
4.5909 |
4.9188 |
| H14 |
4.5678 |
3.4285 |
5.9691 |
2.1694 |
6.3573 |
1.0895 |
6.5321 |
6.5314 |
2.4890 |
2.4890 |
7.4467 |
6.1079 |
6.1086 |
| 1.7674 |
1.7674 |
| H15 |
3.6343 |
2.7553 |
4.8743 |
2.1667 |
5.0363 |
1.0883 |
5.3662 |
5.6449 |
3.0637 |
2.5110 |
6.1079 |
4.9162 |
4.5909 |
1.7674 |
| 1.7622 |
| H16 |
3.6343 |
2.7553 |
4.8744 |
2.1667 |
5.0372 |
1.0883 |
5.6457 |
5.3648 |
2.5110 |
3.0637 |
6.1086 |
4.5909 |
4.9188 |
1.7674 |
1.7622 |
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Maximum atom distance is 7.4467Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.915 |
|
C1 |
C3 |
C5 |
112.447 |
|
C2 |
C1 |
C3 |
178.915 |
|
C2 |
C4 |
C6 |
112.447 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.356 |
|
C1 |
C3 |
H8 |
109.356 |
|
C2 |
C4 |
H9 |
109.356 |
|
C2 |
C4 |
H10 |
109.356 |
|
C3 |
C5 |
H11 |
110.647 |
|
C3 |
C5 |
H12 |
110.509 |
|
C3 |
C5 |
H13 |
110.509 |
|
C4 |
C6 |
H14 |
110.647 |
|
C4 |
C6 |
H15 |
110.509 |
|
C4 |
C6 |
H16 |
110.509 |
|
C5 |
C3 |
H7 |
109.594 |
|
C5 |
C3 |
H8 |
109.594 |
|
C6 |
C4 |
H9 |
109.594 |
|
C6 |
C4 |
H10 |
109.594 |
|
H7 |
C3 |
H8 |
106.305 |
|
H9 |
C4 |
H10 |
106.305 |
|
H11 |
C5 |
H12 |
108.493 |
|
H11 |
C5 |
H13 |
108.493 |
|
H12 |
C5 |
H13 |
108.112 |
|
H14 |
C6 |
H15 |
108.493 |
|
H14 |
C6 |
H16 |
108.493 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.