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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 (3-Hexyne)
1A1 C2V
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3 INChIKey=DQQNMIPXXNPGCV-UHFFFAOYSA-N
M06-2X/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0001 |
0.6000 |
-0.5762 |
|
-0.5762 |
0.0002 |
0.6000 |
| C2 |
-0.0001 |
-0.6000 |
-0.5762 |
|
-0.5762 |
0.0001 |
-0.6000 |
| C3 |
0.0001 |
2.0622 |
-0.5504 |
|
-0.5504 |
0.0002 |
2.0622 |
| C4 |
-0.0001 |
-2.0622 |
-0.5504 |
|
-0.5504 |
0.0001 |
-2.0622 |
| C5 |
-0.0011 |
2.6190 |
0.8747 |
|
0.8747 |
-0.0013 |
2.6190 |
| C6 |
0.0011 |
-2.6190 |
0.8747 |
|
0.8747 |
0.0008 |
-2.6190 |
| H7 |
0.8753 |
2.4277 |
-1.0908 |
|
-1.0906 |
0.8756 |
2.4277 |
| H8 |
-0.8743 |
2.4277 |
-1.0922 |
|
-1.0925 |
-0.8740 |
2.4277 |
| H9 |
-0.8753 |
-2.4277 |
-1.0908 |
|
-1.0911 |
-0.8750 |
-2.4277 |
| H10 |
0.8743 |
-2.4277 |
-1.0922 |
|
-1.0920 |
0.8746 |
-2.4277 |
| H11 |
-0.0013 |
3.7082 |
0.8600 |
|
0.8600 |
-0.0015 |
3.7082 |
| H12 |
-0.8824 |
2.2796 |
1.4164 |
|
1.4161 |
-0.8828 |
2.2796 |
| H13 |
0.8795 |
2.2799 |
1.4177 |
|
1.4180 |
0.8791 |
2.2799 |
| H14 |
0.0013 |
-3.7082 |
0.8600 |
|
0.8600 |
0.0010 |
-3.7082 |
| H15 |
0.8824 |
-2.2796 |
1.4164 |
|
1.4166 |
0.8820 |
-2.2796 |
| H16 |
-0.8795 |
-2.2799 |
1.4177 |
|
1.4175 |
-0.8799 |
-2.2799 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2001 |
1.4624 |
2.6623 |
2.4862 |
3.5309 |
2.0908 |
2.0907 |
3.1935 |
3.1934 |
3.4239 |
2.7514 |
2.7515 |
4.5413 |
3.6112 |
3.6115 |
| C2 |
1.2001 |
| 2.6623 |
1.4624 |
3.5309 |
2.4862 |
3.1935 |
3.1934 |
2.0908 |
2.0907 |
4.5413 |
3.6112 |
3.6115 |
3.4239 |
2.7514 |
2.7515 |
| C3 |
1.4624 |
2.6623 |
| 4.1244 |
1.5300 |
4.8933 |
1.0917 |
1.0917 |
4.6062 |
4.6062 |
2.1676 |
2.1666 |
2.1666 |
5.9402 |
4.8474 |
4.8477 |
| C4 |
2.6623 |
1.4624 |
4.1244 |
| 4.8933 |
1.5300 |
4.6062 |
4.6062 |
1.0917 |
1.0917 |
5.9402 |
4.8474 |
4.8477 |
2.1676 |
2.1666 |
2.1666 |
| C5 |
2.4862 |
3.5309 |
1.5300 |
4.8933 |
| 5.2381 |
2.1605 |
2.1605 |
5.4860 |
5.4867 |
1.0893 |
1.0888 |
1.0888 |
6.3272 |
5.0070 |
5.0066 |
| C6 |
3.5309 |
2.4862 |
4.8933 |
1.5300 |
5.2381 |
| 5.4860 |
5.4867 |
2.1605 |
2.1605 |
6.3272 |
5.0070 |
5.0066 |
1.0893 |
1.0888 |
1.0888 |
| H7 |
2.0908 |
3.1935 |
1.0917 |
4.6062 |
2.1605 |
5.4860 |
| 1.7497 |
5.1613 |
4.8554 |
2.4927 |
3.0656 |
2.5129 |
6.4976 |
5.3333 |
5.6155 |
| H8 |
2.0907 |
3.1934 |
1.0917 |
4.6062 |
2.1605 |
5.4867 |
1.7497 |
| 4.8554 |
5.1606 |
2.4926 |
2.5130 |
3.0656 |
6.4982 |
5.6158 |
5.3349 |
| H9 |
3.1935 |
2.0908 |
4.6062 |
1.0917 |
5.4860 |
2.1605 |
5.1613 |
4.8554 |
| 1.7497 |
6.4976 |
5.3333 |
5.6155 |
2.4927 |
3.0656 |
2.5129 |
| H10 |
3.1934 |
2.0907 |
4.6062 |
1.0917 |
5.4867 |
2.1605 |
4.8554 |
5.1606 |
1.7497 |
| 6.4982 |
5.6158 |
5.3349 |
2.4926 |
2.5130 |
3.0656 |
| H11 |
3.4239 |
4.5413 |
2.1676 |
5.9402 |
1.0893 |
6.3272 |
2.4927 |
2.4926 |
6.4976 |
6.4982 |
| 1.7683 |
1.7683 |
7.4164 |
6.0781 |
6.0778 |
| H12 |
2.7514 |
3.6112 |
2.1666 |
4.8474 |
1.0888 |
5.0070 |
3.0656 |
2.5130 |
5.3333 |
5.6158 |
1.7683 |
| 1.7620 |
6.0781 |
4.8888 |
4.5595 |
| H13 |
2.7515 |
3.6115 |
2.1666 |
4.8477 |
1.0888 |
5.0066 |
2.5129 |
3.0656 |
5.6155 |
5.3349 |
1.7683 |
1.7620 |
| 6.0778 |
4.5595 |
4.8873 |
| H14 |
4.5413 |
3.4239 |
5.9402 |
2.1676 |
6.3272 |
1.0893 |
6.4976 |
6.4982 |
2.4927 |
2.4926 |
7.4164 |
6.0781 |
6.0778 |
| 1.7683 |
1.7683 |
| H15 |
3.6112 |
2.7514 |
4.8474 |
2.1666 |
5.0070 |
1.0888 |
5.3333 |
5.6158 |
3.0656 |
2.5130 |
6.0781 |
4.8888 |
4.5595 |
1.7683 |
| 1.7620 |
| H16 |
3.6115 |
2.7515 |
4.8477 |
2.1666 |
5.0066 |
1.0888 |
5.6155 |
5.3349 |
2.5129 |
3.0656 |
6.0778 |
4.5595 |
4.8873 |
1.7683 |
1.7620 |
|
Maximum atom distance is 7.4164Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.988 |
|
C1 |
C3 |
C5 |
112.355 |
|
C2 |
C1 |
C3 |
178.988 |
|
C2 |
C4 |
C6 |
112.355 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.026 |
|
C1 |
C3 |
H8 |
109.025 |
|
C2 |
C4 |
H9 |
109.026 |
|
C2 |
C4 |
H10 |
109.025 |
|
C3 |
C5 |
H11 |
110.571 |
|
C3 |
C5 |
H12 |
110.521 |
|
C3 |
C5 |
H13 |
110.523 |
|
C4 |
C6 |
H14 |
110.571 |
|
C4 |
C6 |
H15 |
110.521 |
|
C4 |
C6 |
H16 |
110.523 |
|
C5 |
C3 |
H7 |
109.870 |
|
C5 |
C3 |
H8 |
109.869 |
|
C6 |
C4 |
H9 |
109.870 |
|
C6 |
C4 |
H10 |
109.869 |
|
H7 |
C3 |
H8 |
106.520 |
|
H9 |
C4 |
H10 |
106.520 |
|
H11 |
C5 |
H12 |
108.562 |
|
H11 |
C5 |
H13 |
108.561 |
|
H12 |
C5 |
H13 |
108.026 |
|
H14 |
C6 |
H15 |
108.562 |
|
H14 |
C6 |
H16 |
108.561 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.