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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
PBEPBE/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0001 |
0.6133 |
-0.5702 |
|
-0.5702 |
0.0000 |
0.6133 |
| C2 |
-0.0001 |
-0.6133 |
-0.5702 |
|
-0.5702 |
-0.0001 |
-0.6133 |
| C3 |
0.0002 |
2.0774 |
-0.5501 |
|
-0.5501 |
0.0001 |
2.0774 |
| C4 |
-0.0002 |
-2.0774 |
-0.5501 |
|
-0.5501 |
-0.0002 |
-2.0774 |
| C5 |
-0.0002 |
2.6680 |
0.8720 |
|
0.8720 |
-0.0001 |
2.6680 |
| C6 |
0.0002 |
-2.6680 |
0.8720 |
|
0.8720 |
0.0002 |
-2.6680 |
| H7 |
0.8867 |
2.4516 |
-1.1090 |
|
-1.1091 |
0.8866 |
2.4516 |
| H8 |
-0.8861 |
2.4517 |
-1.1094 |
|
-1.1094 |
-0.8861 |
2.4517 |
| H9 |
-0.8867 |
-2.4516 |
-1.1090 |
|
-1.1089 |
-0.8868 |
-2.4516 |
| H10 |
0.8861 |
-2.4517 |
-1.1094 |
|
-1.1095 |
0.8860 |
-2.4517 |
| H11 |
-0.0001 |
3.7759 |
0.8340 |
|
0.8340 |
-0.0001 |
3.7759 |
| H12 |
-0.8952 |
2.3395 |
1.4369 |
|
1.4369 |
-0.8951 |
2.3395 |
| H13 |
0.8945 |
2.3395 |
1.4373 |
|
1.4372 |
0.8946 |
2.3395 |
| H14 |
0.0001 |
-3.7759 |
0.8340 |
|
0.8340 |
0.0002 |
-3.7759 |
| H15 |
0.8952 |
-2.3395 |
1.4369 |
|
1.4368 |
0.8952 |
-2.3395 |
| H16 |
-0.8945 |
-2.3395 |
1.4373 |
|
1.4374 |
-0.8944 |
-2.3395 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2265 |
1.4642 |
2.6907 |
2.5103 |
3.5842 |
2.1109 |
2.1109 |
3.2358 |
3.2357 |
3.4603 |
2.7945 |
2.7946 |
4.6083 |
3.6808 |
3.6809 |
| C2 |
1.2265 |
| 2.6907 |
1.4642 |
3.5842 |
2.5103 |
3.2358 |
3.2357 |
2.1109 |
2.1109 |
4.6083 |
3.6808 |
3.6809 |
3.4603 |
2.7945 |
2.7946 |
| C3 |
1.4642 |
2.6907 |
| 4.1548 |
1.5398 |
4.9539 |
1.1128 |
1.1128 |
4.6487 |
4.6487 |
2.1910 |
2.1950 |
2.1950 |
6.0146 |
4.9252 |
4.9253 |
| C4 |
2.6907 |
1.4642 |
4.1548 |
| 4.9539 |
1.5398 |
4.6487 |
4.6487 |
1.1128 |
1.1128 |
6.0146 |
4.9252 |
4.9253 |
2.1910 |
2.1950 |
2.1950 |
| C5 |
2.5103 |
3.5842 |
1.5398 |
4.9539 |
| 5.3360 |
2.1812 |
2.1812 |
5.5606 |
5.5608 |
1.1085 |
1.1082 |
1.1082 |
6.4440 |
5.1182 |
5.1180 |
| C6 |
3.5842 |
2.5103 |
4.9539 |
1.5398 |
5.3360 |
| 5.5606 |
5.5608 |
2.1812 |
2.1812 |
6.4440 |
5.1182 |
5.1180 |
1.1085 |
1.1082 |
1.1082 |
| H7 |
2.1109 |
3.2358 |
1.1128 |
4.6487 |
2.1812 |
5.5606 |
| 1.7728 |
5.2141 |
4.9033 |
2.5130 |
3.1095 |
2.5488 |
6.5835 |
5.4255 |
5.7106 |
| H8 |
2.1109 |
3.2357 |
1.1128 |
4.6487 |
2.1812 |
5.5608 |
1.7728 |
| 4.9033 |
5.2137 |
2.5130 |
2.5488 |
3.1095 |
6.5836 |
5.7107 |
5.4260 |
| H9 |
3.2358 |
2.1109 |
4.6487 |
1.1128 |
5.5606 |
2.1812 |
5.2141 |
4.9033 |
| 1.7728 |
6.5835 |
5.4255 |
5.7106 |
2.5130 |
3.1095 |
2.5488 |
| H10 |
3.2357 |
2.1109 |
4.6487 |
1.1128 |
5.5608 |
2.1812 |
4.9033 |
5.2137 |
1.7728 |
| 6.5836 |
5.7107 |
5.4260 |
2.5130 |
2.5488 |
3.1095 |
| H11 |
3.4603 |
4.6083 |
2.1910 |
6.0146 |
1.1085 |
6.4440 |
2.5130 |
2.5130 |
6.5835 |
6.5836 |
| 1.7965 |
1.7965 |
7.5517 |
6.2099 |
6.2098 |
| H12 |
2.7945 |
3.6808 |
2.1950 |
4.9252 |
1.1082 |
5.1182 |
3.1095 |
2.5488 |
5.4255 |
5.7107 |
1.7965 |
| 1.7897 |
6.2099 |
5.0099 |
4.6790 |
| H13 |
2.7946 |
3.6809 |
2.1950 |
4.9253 |
1.1082 |
5.1180 |
2.5488 |
3.1095 |
5.7106 |
5.4260 |
1.7965 |
1.7897 |
| 6.2098 |
4.6790 |
5.0093 |
| H14 |
4.6083 |
3.4603 |
6.0146 |
2.1910 |
6.4440 |
1.1085 |
6.5835 |
6.5836 |
2.5130 |
2.5130 |
7.5517 |
6.2099 |
6.2098 |
| 1.7965 |
1.7965 |
| H15 |
3.6808 |
2.7945 |
4.9252 |
2.1950 |
5.1182 |
1.1082 |
5.4255 |
5.7107 |
3.1095 |
2.5488 |
6.2099 |
5.0099 |
4.6790 |
1.7965 |
| 1.7897 |
| H16 |
3.6809 |
2.7946 |
4.9253 |
2.1950 |
5.1180 |
1.1082 |
5.7106 |
5.4260 |
2.5488 |
3.1095 |
6.2098 |
4.6790 |
5.0093 |
1.7965 |
1.7897 |
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Maximum atom distance is 7.5517Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.214 |
|
C1 |
C3 |
C5 |
113.341 |
|
C2 |
C1 |
C3 |
179.214 |
|
C2 |
C4 |
C6 |
113.341 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.234 |
|
C1 |
C3 |
H8 |
109.230 |
|
C2 |
C4 |
H9 |
109.234 |
|
C2 |
C4 |
H10 |
109.230 |
|
C3 |
C5 |
H11 |
110.592 |
|
C3 |
C5 |
H12 |
110.931 |
|
C3 |
C5 |
H13 |
110.931 |
|
C4 |
C6 |
H14 |
110.592 |
|
C4 |
C6 |
H15 |
110.931 |
|
C4 |
C6 |
H16 |
110.931 |
|
C5 |
C3 |
H7 |
109.573 |
|
C5 |
C3 |
H8 |
109.574 |
|
C6 |
C4 |
H9 |
109.573 |
|
C6 |
C4 |
H10 |
109.574 |
|
H7 |
C3 |
H8 |
105.597 |
|
H9 |
C4 |
H10 |
105.597 |
|
H11 |
C5 |
H12 |
108.286 |
|
H11 |
C5 |
H13 |
108.285 |
|
H12 |
C5 |
H13 |
107.704 |
|
H14 |
C6 |
H15 |
108.286 |
|
H14 |
C6 |
H16 |
108.285 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.