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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
B3LYP/CEP-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0001 |
0.6254 |
-0.5924 |
|
-0.5924 |
-0.0001 |
0.6254 |
| C2 |
0.0001 |
-0.6254 |
-0.5924 |
|
-0.5924 |
0.0000 |
-0.6254 |
| C3 |
-0.0005 |
2.1152 |
-0.5590 |
|
-0.5590 |
-0.0005 |
2.1152 |
| C4 |
0.0005 |
-2.1152 |
-0.5590 |
|
-0.5590 |
0.0005 |
-2.1152 |
| C5 |
-0.0005 |
2.6719 |
0.8915 |
|
0.8915 |
-0.0005 |
2.6719 |
| C6 |
0.0005 |
-2.6719 |
0.8915 |
|
0.8915 |
0.0005 |
-2.6719 |
| H7 |
0.8853 |
2.4906 |
-1.1014 |
|
-1.1014 |
0.8853 |
2.4906 |
| H8 |
-0.8868 |
2.4900 |
-1.1011 |
|
-1.1011 |
-0.8868 |
2.4900 |
| H9 |
-0.8853 |
-2.4906 |
-1.1014 |
|
-1.1014 |
-0.8853 |
-2.4906 |
| H10 |
0.8868 |
-2.4900 |
-1.1011 |
|
-1.1011 |
0.8868 |
-2.4900 |
| H11 |
-0.0009 |
3.7762 |
0.8781 |
|
0.8781 |
-0.0009 |
3.7762 |
| H12 |
-0.8923 |
2.3282 |
1.4418 |
|
1.4418 |
-0.8923 |
2.3282 |
| H13 |
0.8917 |
2.3288 |
1.4415 |
|
1.4415 |
0.8917 |
2.3288 |
| H14 |
0.0009 |
-3.7762 |
0.8781 |
|
0.8781 |
0.0009 |
-3.7762 |
| H15 |
0.8923 |
-2.3282 |
1.4418 |
|
1.4418 |
0.8923 |
-2.3282 |
| H16 |
-0.8917 |
-2.3288 |
1.4415 |
|
1.4415 |
-0.8916 |
-2.3288 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2508 |
1.4902 |
2.7408 |
2.5278 |
3.6158 |
2.1265 |
2.1265 |
3.2790 |
3.2789 |
3.4770 |
2.7988 |
2.7988 |
4.6407 |
3.6956 |
3.6958 |
| C2 |
1.2508 |
| 2.7408 |
1.4902 |
3.6158 |
2.5278 |
3.2790 |
3.2789 |
2.1265 |
2.1265 |
4.6407 |
3.6956 |
3.6958 |
3.4770 |
2.7988 |
2.7988 |
| C3 |
1.4902 |
2.7408 |
| 4.2303 |
1.5537 |
5.0020 |
1.1044 |
1.1044 |
4.7212 |
4.7211 |
2.1964 |
2.2009 |
2.2008 |
6.0641 |
4.9542 |
4.9543 |
| C4 |
2.7408 |
1.4902 |
4.2303 |
| 5.0020 |
1.5537 |
4.7212 |
4.7211 |
1.1044 |
1.1044 |
6.0641 |
4.9542 |
4.9543 |
2.1964 |
2.2009 |
2.2008 |
| C5 |
2.5278 |
3.6158 |
1.5537 |
5.0020 |
| 5.3437 |
2.1884 |
2.1884 |
5.6040 |
5.6038 |
1.1044 |
1.1028 |
1.1028 |
6.4481 |
5.1089 |
5.1091 |
| C6 |
3.6158 |
2.5278 |
5.0020 |
1.5537 |
5.3437 |
| 5.6040 |
5.6038 |
2.1884 |
2.1884 |
6.4481 |
5.1089 |
5.1091 |
1.1044 |
1.1028 |
1.1028 |
| H7 |
2.1265 |
3.2790 |
1.1044 |
4.7212 |
2.1884 |
5.6040 |
| 1.7721 |
5.2865 |
4.9806 |
2.5212 |
3.1071 |
2.5480 |
6.6312 |
5.4487 |
5.7315 |
| H8 |
2.1265 |
3.2789 |
1.1044 |
4.7211 |
2.1884 |
5.6038 |
1.7721 |
| 4.9806 |
5.2864 |
2.5211 |
2.5480 |
3.1070 |
6.6310 |
5.7312 |
5.4484 |
| H9 |
3.2790 |
2.1265 |
4.7212 |
1.1044 |
5.6040 |
2.1884 |
5.2865 |
4.9806 |
| 1.7721 |
6.6312 |
5.4487 |
5.7315 |
2.5212 |
3.1071 |
2.5480 |
| H10 |
3.2789 |
2.1265 |
4.7211 |
1.1044 |
5.6038 |
2.1884 |
4.9806 |
5.2864 |
1.7721 |
| 6.6310 |
5.7312 |
5.4484 |
2.5211 |
2.5480 |
3.1070 |
| H11 |
3.4770 |
4.6407 |
2.1964 |
6.0641 |
1.1044 |
6.4481 |
2.5212 |
2.5211 |
6.6312 |
6.6310 |
| 1.7914 |
1.7914 |
7.5524 |
6.1951 |
6.1953 |
| H12 |
2.7988 |
3.6956 |
2.2009 |
4.9542 |
1.1028 |
5.1089 |
3.1071 |
2.5480 |
5.4487 |
5.7312 |
1.7914 |
| 1.7840 |
6.1951 |
4.9866 |
4.6570 |
| H13 |
2.7988 |
3.6958 |
2.2008 |
4.9543 |
1.1028 |
5.1091 |
2.5480 |
3.1070 |
5.7315 |
5.4484 |
1.7914 |
1.7840 |
| 6.1953 |
4.6570 |
4.9873 |
| H14 |
4.6407 |
3.4770 |
6.0641 |
2.1964 |
6.4481 |
1.1044 |
6.6312 |
6.6310 |
2.5212 |
2.5211 |
7.5524 |
6.1951 |
6.1953 |
| 1.7914 |
1.7914 |
| H15 |
3.6956 |
2.7988 |
4.9542 |
2.2009 |
5.1089 |
1.1028 |
5.4487 |
5.7312 |
3.1071 |
2.5480 |
6.1951 |
4.9866 |
4.6570 |
1.7914 |
| 1.7840 |
| H16 |
3.6958 |
2.7988 |
4.9543 |
2.2008 |
5.1091 |
1.1028 |
5.7315 |
5.4484 |
2.5480 |
3.1070 |
6.1953 |
4.6570 |
4.9873 |
1.7914 |
1.7840 |
|
Maximum atom distance is 7.5524Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.717 |
|
C1 |
C3 |
C5 |
112.279 |
|
C2 |
C1 |
C3 |
178.717 |
|
C2 |
C4 |
C6 |
112.279 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.181 |
|
C1 |
C3 |
H8 |
109.182 |
|
C2 |
C4 |
H9 |
109.181 |
|
C2 |
C4 |
H10 |
109.182 |
|
C3 |
C5 |
H11 |
110.300 |
|
C3 |
C5 |
H12 |
110.744 |
|
C3 |
C5 |
H13 |
110.740 |
|
C4 |
C6 |
H14 |
110.300 |
|
C4 |
C6 |
H15 |
110.744 |
|
C4 |
C6 |
H16 |
110.740 |
|
C5 |
C3 |
H7 |
109.676 |
|
C5 |
C3 |
H8 |
109.671 |
|
C6 |
C4 |
H9 |
109.676 |
|
C6 |
C4 |
H10 |
109.671 |
|
H7 |
C3 |
H8 |
106.692 |
|
H9 |
C4 |
H10 |
106.692 |
|
H11 |
C5 |
H12 |
108.506 |
|
H11 |
C5 |
H13 |
108.506 |
|
H12 |
C5 |
H13 |
107.964 |
|
H14 |
C6 |
H15 |
108.506 |
|
H14 |
C6 |
H16 |
108.506 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.