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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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Geometry for C6H10 (2-Hexyne)
1A' C1
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 INChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N
mPW1PW91/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0657 |
0.1614 |
0.0003 |
|
1.5017 |
2.6775 |
0.0003 |
| C2 |
-3.3162 |
0.2809 |
0.0003 |
|
-1.2160 |
-3.0980 |
0.0003 |
| C3 |
0.6779 |
-0.6994 |
-0.0001 |
|
-0.3270 |
0.9175 |
-0.0001 |
| C4 |
-0.7404 |
-0.3680 |
-0.0002 |
|
-0.6577 |
-0.5010 |
-0.0002 |
| C5 |
1.5899 |
0.5332 |
-0.0004 |
|
1.1819 |
1.1896 |
-0.0004 |
| C6 |
-1.9062 |
-0.0707 |
-0.0001 |
|
-0.9071 |
-1.6780 |
-0.0001 |
| H7 |
3.6981 |
1.0515 |
0.0002 |
|
2.5798 |
2.8507 |
0.0002 |
| H8 |
-3.4537 |
1.3535 |
-0.1576 |
|
-0.3151 |
-3.6960 |
-0.1576 |
| H9 |
3.3264 |
-0.4302 |
-0.8816 |
|
1.0867 |
3.1732 |
-0.8816 |
| H10 |
3.3257 |
-0.4293 |
0.8831 |
|
1.0871 |
3.1722 |
0.8831 |
| H11 |
1.3544 |
1.1455 |
0.8747 |
|
1.6267 |
0.7075 |
0.8747 |
| H12 |
1.3551 |
1.1446 |
-0.8762 |
|
1.6262 |
0.7085 |
-0.8762 |
| H13 |
0.9050 |
-1.3182 |
0.8758 |
|
-0.7814 |
1.3950 |
0.8758 |
| H14 |
0.9052 |
-1.3188 |
-0.8754 |
|
-0.7819 |
1.3954 |
-0.8754 |
| H15 |
-3.8532 |
-0.2445 |
-0.7934 |
|
-1.9248 |
-3.3469 |
-0.7934 |
| H16 |
-3.7870 |
0.0206 |
0.9515 |
|
-1.6578 |
-3.4049 |
0.9515 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.3830 |
2.5381 |
3.8427 |
1.5219 |
4.9773 |
1.0919 |
6.6293 |
1.0935 |
1.0935 |
2.1589 |
2.1589 |
2.7612 |
2.7615 |
6.9760 |
6.9198 |
| C2 |
6.3830 |
| 4.1127 |
2.6564 |
4.9126 |
1.4532 |
7.0566 |
1.0928 |
6.7386 |
6.7379 |
4.8298 |
4.8307 |
4.5981 |
4.5985 |
1.0928 |
1.0928 |
| C3 |
2.5381 |
4.1127 |
|
1.4565 |
1.5333 |
2.6595 |
3.4910 |
4.6162 |
2.8043 |
2.8042 |
2.1509 |
2.1509 |
1.0962 |
1.0962 |
4.6225 |
4.6216 |
| C4 |
3.8427 |
2.6564 |
1.4565 |
| 2.4984 |
1.2032 |
4.6599 |
3.2172 |
4.1617 |
4.1614 |
2.7284 |
2.7288 |
2.0922 |
2.0923 |
3.2147 |
3.2154 |
| C5 |
1.5219 |
4.9126 |
1.5333 |
2.4984 |
| 3.5478 |
2.1710 |
5.1122 |
2.1726 |
2.1726 |
1.0936 |
1.0936 |
2.1597 |
2.1598 |
5.5552 |
5.4845 |
| C6 |
4.9773 |
1.4532 |
2.6595 |
1.2032 |
3.5478 |
| 5.7156 |
2.1090 |
5.3185 |
5.3181 |
3.5883 |
3.5890 |
3.1979 |
3.1981 |
2.1096 |
2.1098 |
| H7 |
1.0919 |
7.0566 |
3.4910 |
4.6599 |
2.1710 |
5.7156 |
| 7.1599 |
1.7638 |
1.7638 |
2.5033 |
2.5033 |
3.7661 |
3.7664 |
7.7027 |
7.6154 |
| H8 |
6.6293 |
1.0928 |
4.6162 |
3.2172 |
5.1122 |
2.1090 |
7.1599 |
| 7.0481 |
7.0868 |
4.9221 |
4.8667 |
5.2157 |
5.1629 |
1.7656 |
1.7658 |
| H9 |
1.0935 |
6.7386 |
2.8043 |
4.1617 |
2.1726 |
5.3185 |
1.7638 |
7.0481 |
| 1.7647 |
3.0750 |
2.5231 |
3.1210 |
2.5792 |
7.1826 |
7.3596 |
| H10 |
1.0935 |
6.7379 |
2.8042 |
4.1614 |
2.1726 |
5.3181 |
1.7638 |
7.0868 |
1.7647 |
| 2.5231 |
3.0750 |
2.5788 |
3.1213 |
7.3744 |
7.1273 |
| H11 |
2.1589 |
4.8298 |
2.1509 |
2.7284 |
1.0936 |
3.5883 |
2.5033 |
4.9221 |
3.0750 |
2.5231 |
| 1.7508 |
2.5043 |
3.0557 |
5.6421 |
5.2636 |
| H12 |
2.1589 |
4.8307 |
2.1509 |
2.7288 |
1.0936 |
3.5890 |
2.5033 |
4.8667 |
2.5231 |
3.0750 |
1.7508 |
| 3.0557 |
2.5042 |
5.3910 |
5.5718 |
| H13 |
2.7612 |
4.5981 |
1.0962 |
2.0922 |
2.1597 |
3.1979 |
3.7661 |
5.2157 |
3.1210 |
2.5788 |
2.5043 |
3.0557 |
| 1.7512 |
5.1555 |
4.8798 |
| H14 |
2.7615 |
4.5985 |
1.0962 |
2.0923 |
2.1598 |
3.1981 |
3.7664 |
5.1629 |
2.5792 |
3.1213 |
3.0557 |
2.5042 |
1.7512 |
| 4.8788 |
5.2104 |
| H15 |
6.9760 |
1.0928 |
4.6225 |
3.2147 |
5.5552 |
2.1096 |
7.7027 |
1.7656 |
7.1826 |
7.3744 |
5.6421 |
5.3910 |
5.1555 |
4.8788 |
| 1.7662 |
| H16 |
6.9198 |
1.0928 |
4.6216 |
3.2154 |
5.4845 |
2.1098 |
7.6154 |
1.7658 |
7.3596 |
7.1273 |
5.2636 |
5.5718 |
4.8798 |
5.2104 |
1.7662 |
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Maximum atom distance is 7.7027Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.354 |
|
C2 |
C6 |
C4 |
179.696 |
|
C3 |
C4 |
C6 |
178.846 |
|
C4 |
C3 |
C5 |
113.344 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.190 |
|
C1 |
C5 |
H12 |
110.189 |
|
C3 |
C5 |
H11 |
108.775 |
|
C3 |
C5 |
H12 |
108.779 |
|
C4 |
C3 |
H13 |
109.283 |
|
C4 |
C3 |
H14 |
109.289 |
|
C5 |
C1 |
H7 |
111.256 |
|
C5 |
C1 |
H9 |
111.286 |
|
C5 |
C1 |
H10 |
111.284 |
|
C5 |
C3 |
H13 |
109.316 |
|
C5 |
C3 |
H14 |
109.319 |
|
C6 |
C2 |
H8 |
111.068 |
|
C6 |
C2 |
H15 |
111.114 |
|
C6 |
C2 |
H16 |
111.135 |
|
H7 |
C1 |
H9 |
107.621 |
|
H7 |
C1 |
H10 |
107.621 |
|
H8 |
C2 |
H15 |
107.767 |
|
H8 |
C2 |
H16 |
107.782 |
|
H9 |
C1 |
H10 |
107.582 |
|
H11 |
C5 |
H12 |
106.358 |
|
H13 |
C3 |
H14 |
106.028 |
|
H15 |
C2 |
H16 |
107.817 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.