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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
QCISD/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0000 |
0.6128 |
-0.5735 |
|
-0.5735 |
0.0001 |
0.6128 |
| C2 |
0.0000 |
-0.6128 |
-0.5735 |
|
-0.5735 |
0.0001 |
-0.6128 |
| C3 |
0.0000 |
2.0942 |
-0.5534 |
|
-0.5534 |
0.0001 |
2.0942 |
| C4 |
-0.0000 |
-2.0942 |
-0.5534 |
|
-0.5534 |
0.0001 |
-2.0942 |
| C5 |
-0.0008 |
2.6656 |
0.8762 |
|
0.8762 |
-0.0010 |
2.6656 |
| C6 |
0.0008 |
-2.6656 |
0.8762 |
|
0.8762 |
0.0007 |
-2.6656 |
| H7 |
0.8865 |
2.4621 |
-1.1036 |
|
-1.1035 |
0.8867 |
2.4621 |
| H8 |
-0.8858 |
2.4621 |
-1.1047 |
|
-1.1049 |
-0.8856 |
2.4621 |
| H9 |
-0.8865 |
-2.4621 |
-1.1036 |
|
-1.1038 |
-0.8862 |
-2.4621 |
| H10 |
0.8858 |
-2.4621 |
-1.1047 |
|
-1.1045 |
0.8860 |
-2.4621 |
| H11 |
-0.0008 |
3.7703 |
0.8516 |
|
0.8516 |
-0.0010 |
3.7703 |
| H12 |
-0.8949 |
2.3285 |
1.4301 |
|
1.4299 |
-0.8952 |
2.3285 |
| H13 |
0.8926 |
2.3285 |
1.4311 |
|
1.4313 |
0.8923 |
2.3285 |
| H14 |
0.0008 |
-3.7703 |
0.8516 |
|
0.8516 |
0.0006 |
-3.7703 |
| H15 |
0.8949 |
-2.3285 |
1.4301 |
|
1.4302 |
0.8946 |
-2.3285 |
| H16 |
-0.8926 |
-2.3285 |
1.4311 |
|
1.4310 |
-0.8928 |
-2.3285 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2256 |
1.4815 |
2.7070 |
2.5131 |
3.5846 |
2.1182 |
2.1182 |
3.2437 |
3.2437 |
3.4642 |
2.7855 |
2.7855 |
4.6089 |
3.6696 |
3.6696 |
| C2 |
1.2256 |
| 2.7070 |
1.4815 |
3.5846 |
2.5131 |
3.2437 |
3.2437 |
2.1182 |
2.1182 |
4.6089 |
3.6696 |
3.6696 |
3.4642 |
2.7855 |
2.7855 |
| C3 |
1.4815 |
2.7070 |
| 4.1883 |
1.5396 |
4.9699 |
1.1063 |
1.1063 |
4.6742 |
4.6742 |
2.1871 |
2.1886 |
2.1886 |
6.0304 |
4.9290 |
4.9290 |
| C4 |
2.7070 |
1.4815 |
4.1883 |
| 4.9699 |
1.5396 |
4.6742 |
4.6742 |
1.1063 |
1.1063 |
6.0304 |
4.9290 |
4.9290 |
2.1871 |
2.1886 |
2.1886 |
| C5 |
2.5131 |
3.5846 |
1.5396 |
4.9699 |
| 5.3313 |
2.1791 |
2.1791 |
5.5675 |
5.5681 |
1.1049 |
1.1045 |
1.1045 |
6.4360 |
5.1040 |
5.1034 |
| C6 |
3.5846 |
2.5131 |
4.9699 |
1.5396 |
5.3313 |
| 5.5675 |
5.5681 |
2.1791 |
2.1791 |
6.4360 |
5.1040 |
5.1034 |
1.1049 |
1.1045 |
1.1045 |
| H7 |
2.1182 |
3.2437 |
1.1063 |
4.6742 |
2.1791 |
5.5675 |
| 1.7722 |
5.2336 |
4.9242 |
2.5143 |
3.1001 |
2.5383 |
6.5916 |
5.4194 |
5.7043 |
| H8 |
2.1182 |
3.2437 |
1.1063 |
4.6742 |
2.1791 |
5.5681 |
1.7722 |
| 4.9242 |
5.2332 |
2.5143 |
2.5383 |
3.1001 |
6.5921 |
5.7049 |
5.4204 |
| H9 |
3.2437 |
2.1182 |
4.6742 |
1.1063 |
5.5675 |
2.1791 |
5.2336 |
4.9242 |
| 1.7722 |
6.5916 |
5.4194 |
5.7043 |
2.5143 |
3.1001 |
2.5383 |
| H10 |
3.2437 |
2.1182 |
4.6742 |
1.1063 |
5.5681 |
2.1791 |
4.9242 |
5.2332 |
1.7722 |
| 6.5921 |
5.7049 |
5.4204 |
2.5143 |
2.5383 |
3.1001 |
| H11 |
3.4642 |
4.6089 |
2.1871 |
6.0304 |
1.1049 |
6.4360 |
2.5143 |
2.5143 |
6.5916 |
6.5921 |
| 1.7924 |
1.7924 |
7.5405 |
6.1913 |
6.1908 |
| H12 |
2.7855 |
3.6696 |
2.1886 |
4.9290 |
1.1045 |
5.1040 |
3.1001 |
2.5383 |
5.4194 |
5.7049 |
1.7924 |
| 1.7874 |
6.1913 |
4.9891 |
4.6570 |
| H13 |
2.7855 |
3.6696 |
2.1886 |
4.9290 |
1.1045 |
5.1034 |
2.5383 |
3.1001 |
5.7043 |
5.4204 |
1.7924 |
1.7874 |
| 6.1908 |
4.6570 |
4.9874 |
| H14 |
4.6089 |
3.4642 |
6.0304 |
2.1871 |
6.4360 |
1.1049 |
6.5916 |
6.5921 |
2.5143 |
2.5143 |
7.5405 |
6.1913 |
6.1908 |
| 1.7924 |
1.7924 |
| H15 |
3.6696 |
2.7855 |
4.9290 |
2.1886 |
5.1040 |
1.1045 |
5.4194 |
5.7049 |
3.1001 |
2.5383 |
6.1913 |
4.9891 |
4.6570 |
1.7924 |
| 1.7874 |
| H16 |
3.6696 |
2.7855 |
4.9290 |
2.1886 |
5.1034 |
1.1045 |
5.7043 |
5.4204 |
2.5383 |
3.1001 |
6.1908 |
4.6570 |
4.9874 |
1.7924 |
1.7874 |
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Maximum atom distance is 7.5405Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.224 |
|
C1 |
C3 |
C5 |
112.566 |
|
C2 |
C1 |
C3 |
179.224 |
|
C2 |
C4 |
C6 |
112.566 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.014 |
|
C1 |
C3 |
H8 |
109.014 |
|
C2 |
C4 |
H9 |
109.014 |
|
C2 |
C4 |
H10 |
109.014 |
|
C3 |
C5 |
H11 |
110.517 |
|
C3 |
C5 |
H12 |
110.660 |
|
C3 |
C5 |
H13 |
110.661 |
|
C4 |
C6 |
H14 |
110.517 |
|
C4 |
C6 |
H15 |
110.660 |
|
C4 |
C6 |
H16 |
110.661 |
|
C5 |
C3 |
H7 |
109.804 |
|
C5 |
C3 |
H8 |
109.804 |
|
C6 |
C4 |
H9 |
109.804 |
|
C6 |
C4 |
H10 |
109.804 |
|
H7 |
C3 |
H8 |
106.447 |
|
H9 |
C4 |
H10 |
106.447 |
|
H11 |
C5 |
H12 |
108.442 |
|
H11 |
C5 |
H13 |
108.442 |
|
H12 |
C5 |
H13 |
108.035 |
|
H14 |
C6 |
H15 |
108.442 |
|
H14 |
C6 |
H16 |
108.442 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.