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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/CEP-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2423 |
0.5937 |
-0.2976 |
|
0.5845 |
0.2636 |
-0.2976 |
| C2 |
0.2423 |
-0.5937 |
-0.2976 |
|
-0.5845 |
-0.2636 |
-0.2976 |
| C3 |
-0.5604 |
2.0747 |
-0.2837 |
|
2.0531 |
0.6351 |
-0.2837 |
| C4 |
0.5604 |
-2.0747 |
-0.2837 |
|
-2.0531 |
-0.6351 |
-0.2837 |
| C5 |
0.5604 |
2.9052 |
0.4503 |
|
2.9236 |
-0.4549 |
0.4503 |
| C6 |
-0.5604 |
-2.9052 |
0.4503 |
|
-2.9236 |
0.4549 |
0.4503 |
| H7 |
-0.6698 |
2.4345 |
-1.3301 |
|
2.4087 |
0.7575 |
-1.3301 |
| H8 |
-1.5364 |
2.2338 |
0.2247 |
|
2.1767 |
1.6163 |
0.2247 |
| H9 |
0.6698 |
-2.4345 |
-1.3301 |
|
-2.4087 |
-0.7575 |
-1.3301 |
| H10 |
1.5364 |
-2.2338 |
0.2247 |
|
-2.1767 |
-1.6163 |
0.2247 |
| H11 |
0.3076 |
3.9880 |
0.4423 |
|
3.9965 |
-0.1630 |
0.4423 |
| H12 |
0.6638 |
2.5699 |
1.5034 |
|
2.5922 |
-0.5704 |
1.5034 |
| H13 |
1.5390 |
2.7633 |
-0.0544 |
|
2.8172 |
-1.4380 |
-0.0544 |
| H14 |
-0.3076 |
-3.9880 |
0.4423 |
|
-3.9965 |
0.1630 |
0.4423 |
| H15 |
-0.6638 |
-2.5699 |
1.5034 |
|
-2.5922 |
0.5704 |
1.5034 |
| H16 |
-1.5390 |
-2.7633 |
-0.0544 |
|
-2.8172 |
1.4380 |
-0.0544 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2825 |
1.5149 |
2.7866 |
2.5587 |
3.5921 |
2.1535 |
2.1535 |
3.3269 |
3.3810 |
3.5173 |
2.8231 |
2.8177 |
4.6415 |
3.6646 |
3.6070 |
| C2 |
1.2825 |
| 2.7866 |
1.5149 |
3.5921 |
2.5587 |
3.3269 |
3.3810 |
2.1535 |
2.1535 |
4.6415 |
3.6646 |
3.6070 |
3.5173 |
2.8231 |
2.8177 |
| C3 |
1.5149 |
2.7866 |
| 4.2981 |
1.5763 |
5.0337 |
1.1120 |
1.1119 |
4.7897 |
4.8185 |
2.2229 |
2.2220 |
2.2213 |
6.1112 |
4.9776 |
4.9413 |
| C4 |
2.7866 |
1.5149 |
4.2981 |
| 5.0337 |
1.5763 |
4.7897 |
4.8185 |
1.1120 |
1.1119 |
6.1112 |
4.9776 |
4.9413 |
2.2229 |
2.2220 |
2.2213 |
| C5 |
2.5587 |
3.5921 |
1.5763 |
5.0337 |
| 5.9176 |
2.2147 |
2.2132 |
5.6298 |
5.2357 |
1.1119 |
1.1100 |
1.1102 |
6.9477 |
5.7083 |
6.0658 |
| C6 |
3.5921 |
2.5587 |
5.0337 |
1.5763 |
5.9176 |
| 5.6298 |
5.2357 |
2.2147 |
2.2132 |
6.9477 |
5.7083 |
6.0658 |
1.1119 |
1.1100 |
1.1102 |
| H7 |
2.1535 |
3.3269 |
1.1120 |
4.7897 |
2.2147 |
5.6298 |
| 1.7913 |
5.0500 |
5.3924 |
2.5514 |
3.1346 |
2.5718 |
6.6724 |
5.7509 |
5.4222 |
| H8 |
2.1535 |
3.3810 |
1.1119 |
4.8185 |
2.2132 |
5.2357 |
1.7913 |
| 5.3924 |
5.4223 |
2.5544 |
2.5669 |
3.1331 |
6.3457 |
5.0470 |
5.0049 |
| H9 |
3.3269 |
2.1535 |
4.7897 |
1.1120 |
5.6298 |
2.2147 |
5.0500 |
5.3924 |
| 1.7913 |
6.6724 |
5.7509 |
5.4222 |
2.5514 |
3.1346 |
2.5718 |
| H10 |
3.3810 |
2.1535 |
4.8185 |
1.1119 |
5.2357 |
2.2132 |
5.3924 |
5.4223 |
1.7913 |
| 6.3457 |
5.0470 |
5.0049 |
2.5544 |
2.5669 |
3.1331 |
| H11 |
3.5173 |
4.6415 |
2.2229 |
6.1112 |
1.1119 |
6.9477 |
2.5514 |
2.5544 |
6.6724 |
6.3457 |
| 1.8066 |
1.8064 |
7.9997 |
6.7138 |
7.0169 |
| H12 |
2.8231 |
3.6646 |
2.2220 |
4.9776 |
1.1100 |
5.7083 |
3.1346 |
2.5669 |
5.7509 |
5.0470 |
1.8066 |
| 1.7973 |
6.7138 |
5.3085 |
5.9768 |
| H13 |
2.8177 |
3.6070 |
2.2213 |
4.9413 |
1.1102 |
6.0658 |
2.5718 |
3.1331 |
5.4222 |
5.0049 |
1.8064 |
1.7973 |
| 7.0169 |
5.9768 |
6.3259 |
| H14 |
4.6415 |
3.5173 |
6.1112 |
2.2229 |
6.9477 |
1.1119 |
6.6724 |
6.3457 |
2.5514 |
2.5544 |
7.9997 |
6.7138 |
7.0169 |
| 1.8066 |
1.8064 |
| H15 |
3.6646 |
2.8231 |
4.9776 |
2.2220 |
5.7083 |
1.1100 |
5.7509 |
5.0470 |
3.1346 |
2.5669 |
6.7138 |
5.3085 |
5.9768 |
1.8066 |
| 1.7973 |
| H16 |
3.6070 |
2.8177 |
4.9413 |
2.2213 |
6.0658 |
1.1102 |
5.4222 |
5.0049 |
2.5718 |
3.1331 |
7.0169 |
5.9768 |
6.3259 |
1.8064 |
1.7973 |
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Maximum atom distance is 7.9997Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
169.912 |
|
C1 |
C3 |
C5 |
111.720 |
|
C2 |
C1 |
C3 |
169.912 |
|
C2 |
C4 |
C6 |
111.720 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.168 |
|
C1 |
C3 |
H8 |
109.175 |
|
C2 |
C4 |
H9 |
109.168 |
|
C2 |
C4 |
H10 |
109.175 |
|
C3 |
C5 |
H11 |
110.367 |
|
C3 |
C5 |
H12 |
110.415 |
|
C3 |
C5 |
H13 |
110.347 |
|
C4 |
C6 |
H14 |
110.367 |
|
C4 |
C6 |
H15 |
110.415 |
|
C4 |
C6 |
H16 |
110.347 |
|
C5 |
C3 |
H7 |
109.732 |
|
C5 |
C3 |
H8 |
109.625 |
|
C6 |
C4 |
H9 |
109.732 |
|
C6 |
C4 |
H10 |
109.625 |
|
H7 |
C3 |
H8 |
107.315 |
|
H9 |
C4 |
H10 |
107.315 |
|
H11 |
C5 |
H12 |
108.795 |
|
H11 |
C5 |
H13 |
108.763 |
|
H12 |
C5 |
H13 |
108.094 |
|
H14 |
C6 |
H15 |
108.795 |
|
H14 |
C6 |
H16 |
108.763 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.