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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
wB97X-D/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1777 |
0.5727 |
-0.3066 |
|
-0.3066 |
-0.1777 |
0.5727 |
| C2 |
0.1777 |
-0.5727 |
-0.3066 |
|
-0.3066 |
0.1777 |
-0.5727 |
| C3 |
-0.5210 |
1.9877 |
-0.2689 |
|
-0.2689 |
-0.5210 |
1.9877 |
| C4 |
0.5210 |
-1.9877 |
-0.2689 |
|
-0.2689 |
0.5210 |
-1.9877 |
| C5 |
0.5210 |
2.8512 |
0.4428 |
|
0.4428 |
0.5210 |
2.8512 |
| C6 |
-0.5210 |
-2.8512 |
0.4428 |
|
0.4428 |
-0.5210 |
-2.8512 |
| H7 |
-0.6545 |
2.3486 |
-1.2937 |
|
-1.2937 |
-0.6545 |
2.3486 |
| H8 |
-1.4935 |
2.1084 |
0.2188 |
|
0.2188 |
-1.4935 |
2.1084 |
| H9 |
0.6545 |
-2.3486 |
-1.2937 |
|
-1.2937 |
0.6545 |
-2.3486 |
| H10 |
1.4935 |
-2.1084 |
0.2188 |
|
0.2188 |
1.4935 |
-2.1084 |
| H11 |
0.2224 |
3.9007 |
0.4412 |
|
0.4412 |
0.2224 |
3.9007 |
| H12 |
0.6475 |
2.5364 |
1.4788 |
|
1.4788 |
0.6475 |
2.5364 |
| H13 |
1.4910 |
2.7740 |
-0.0487 |
|
-0.0487 |
1.4910 |
2.7740 |
| H14 |
-0.2224 |
-3.9007 |
0.4412 |
|
0.4412 |
-0.2224 |
-3.9007 |
| H15 |
-0.6475 |
-2.5364 |
1.4788 |
|
1.4788 |
-0.6475 |
-2.5364 |
| H16 |
-1.4910 |
-2.7740 |
-0.0487 |
|
-0.0487 |
-1.4910 |
-2.7740 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.1993 |
1.4565 |
2.6543 |
2.4983 |
3.5218 |
2.0870 |
2.0894 |
3.1939 |
3.2027 |
3.4344 |
2.7793 |
2.7743 |
4.5358 |
3.6160 |
3.6044 |
| C2 |
1.1993 |
| 2.6543 |
1.4565 |
3.5218 |
2.4983 |
3.1939 |
3.2027 |
2.0870 |
2.0894 |
4.5358 |
3.6160 |
3.6044 |
3.4344 |
2.7793 |
2.7743 |
| C3 |
1.4565 |
2.6543 |
| 4.1097 |
1.5291 |
4.8910 |
1.0947 |
1.0946 |
4.6082 |
4.5906 |
2.1718 |
2.1728 |
2.1714 |
5.9386 |
4.8516 |
4.8644 |
| C4 |
2.6543 |
1.4565 |
4.1097 |
| 4.8910 |
1.5291 |
4.6082 |
4.5906 |
1.0947 |
1.0946 |
5.9386 |
4.8516 |
4.8644 |
2.1718 |
2.1728 |
2.1714 |
| C5 |
2.4983 |
3.5218 |
1.5291 |
4.8910 |
| 5.7969 |
2.1564 |
2.1588 |
5.4838 |
5.0590 |
1.0911 |
1.0902 |
1.0901 |
6.7928 |
5.6094 |
5.9944 |
| C6 |
3.5218 |
2.4983 |
4.8910 |
1.5291 |
5.7969 |
| 5.4838 |
5.0590 |
2.1564 |
2.1588 |
6.7928 |
5.6094 |
5.9944 |
1.0911 |
1.0902 |
1.0901 |
| H7 |
2.0870 |
3.1939 |
1.0947 |
4.6082 |
2.1564 |
5.4838 |
| 1.7463 |
4.8762 |
5.1736 |
2.4876 |
3.0688 |
2.5168 |
6.5001 |
5.6170 |
5.3377 |
| H8 |
2.0894 |
3.2027 |
1.0946 |
4.5906 |
2.1588 |
5.0590 |
1.7463 |
| 5.1736 |
5.1675 |
2.4913 |
2.5209 |
3.0695 |
6.1461 |
4.8864 |
4.8897 |
| H9 |
3.1939 |
2.0870 |
4.6082 |
1.0947 |
5.4838 |
2.1564 |
4.8762 |
5.1736 |
| 1.7463 |
6.5001 |
5.6170 |
5.3377 |
2.4876 |
3.0688 |
2.5168 |
| H10 |
3.2027 |
2.0894 |
4.5906 |
1.0946 |
5.0590 |
2.1588 |
5.1736 |
5.1675 |
1.7463 |
| 6.1461 |
4.8864 |
4.8897 |
2.4913 |
2.5209 |
3.0695 |
| H11 |
3.4344 |
4.5358 |
2.1718 |
5.9386 |
1.0911 |
6.7928 |
2.4876 |
2.4913 |
6.5001 |
6.1461 |
| 1.7660 |
1.7660 |
7.8141 |
6.5780 |
6.9085 |
| H12 |
2.7793 |
3.6160 |
2.1728 |
4.8516 |
1.0902 |
5.6094 |
3.0688 |
2.5209 |
5.6170 |
4.8864 |
1.7660 |
| 1.7610 |
6.5780 |
5.2355 |
5.9251 |
| H13 |
2.7743 |
3.6044 |
2.1714 |
4.8644 |
1.0901 |
5.9944 |
2.5168 |
3.0695 |
5.3377 |
4.8897 |
1.7660 |
1.7610 |
| 6.9085 |
5.9251 |
6.2986 |
| H14 |
4.5358 |
3.4344 |
5.9386 |
2.1718 |
6.7928 |
1.0911 |
6.5001 |
6.1461 |
2.4876 |
2.4913 |
7.8141 |
6.5780 |
6.9085 |
| 1.7660 |
1.7660 |
| H15 |
3.6160 |
2.7793 |
4.8516 |
2.1728 |
5.6094 |
1.0902 |
5.6170 |
4.8864 |
3.0688 |
2.5209 |
6.5780 |
5.2355 |
5.9251 |
1.7660 |
| 1.7610 |
| H16 |
3.6044 |
2.7743 |
4.8644 |
2.1714 |
5.9944 |
1.0901 |
5.3377 |
4.8897 |
2.5168 |
3.0695 |
6.9085 |
5.9251 |
6.2986 |
1.7660 |
1.7610 |
|
Maximum atom distance is 7.8141Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
176.106 |
|
C1 |
C3 |
C5 |
113.581 |
|
C2 |
C1 |
C3 |
176.106 |
|
C2 |
C4 |
C6 |
113.581 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
108.954 |
|
C1 |
C3 |
H8 |
109.150 |
|
C2 |
C4 |
H9 |
108.954 |
|
C2 |
C4 |
H10 |
109.150 |
|
C3 |
C5 |
H11 |
110.858 |
|
C3 |
C5 |
H12 |
110.996 |
|
C3 |
C5 |
H13 |
110.884 |
|
C4 |
C6 |
H14 |
110.858 |
|
C4 |
C6 |
H15 |
110.996 |
|
C4 |
C6 |
H16 |
110.884 |
|
C5 |
C3 |
H7 |
109.431 |
|
C5 |
C3 |
H8 |
109.620 |
|
C6 |
C4 |
H9 |
109.431 |
|
C6 |
C4 |
H10 |
109.620 |
|
H7 |
C3 |
H8 |
105.810 |
|
H9 |
C4 |
H10 |
105.810 |
|
H11 |
C5 |
H12 |
108.112 |
|
H11 |
C5 |
H13 |
108.119 |
|
H12 |
C5 |
H13 |
107.746 |
|
H14 |
C6 |
H15 |
108.112 |
|
H14 |
C6 |
H16 |
108.119 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.