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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(T)/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0011 |
0.6159 |
-0.5788 |
|
-0.5788 |
0.0011 |
0.6159 |
| C2 |
-0.0011 |
-0.6159 |
-0.5788 |
|
-0.5788 |
-0.0010 |
-0.6159 |
| C3 |
0.0011 |
2.0985 |
-0.5545 |
|
-0.5545 |
0.0011 |
2.0985 |
| C4 |
-0.0011 |
-2.0985 |
-0.5545 |
|
-0.5545 |
-0.0010 |
-2.0985 |
| C5 |
0.0011 |
2.6637 |
0.8802 |
|
0.8802 |
0.0010 |
2.6637 |
| C6 |
-0.0011 |
-2.6637 |
0.8802 |
|
0.8802 |
-0.0011 |
-2.6637 |
| H7 |
0.8888 |
2.4697 |
-1.1037 |
|
-1.1037 |
0.8889 |
2.4697 |
| H8 |
-0.8866 |
2.4697 |
-1.1037 |
|
-1.1038 |
-0.8866 |
2.4697 |
| H9 |
-0.8888 |
-2.4697 |
-1.1037 |
|
-1.1038 |
-0.8887 |
-2.4697 |
| H10 |
0.8866 |
-2.4697 |
-1.1037 |
|
-1.1037 |
0.8867 |
-2.4697 |
| H11 |
0.0011 |
3.7698 |
0.8614 |
|
0.8614 |
0.0010 |
3.7698 |
| H12 |
-0.8940 |
2.3221 |
1.4324 |
|
1.4324 |
-0.8940 |
2.3221 |
| H13 |
0.8961 |
2.3221 |
1.4324 |
|
1.4325 |
0.8960 |
2.3221 |
| H14 |
-0.0011 |
-3.7698 |
0.8614 |
|
0.8614 |
-0.0011 |
-3.7698 |
| H15 |
0.8940 |
-2.3221 |
1.4324 |
|
1.4325 |
0.8939 |
-2.3221 |
| H16 |
-0.8961 |
-2.3221 |
1.4324 |
|
1.4324 |
-0.8962 |
-2.3221 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2318 |
1.4828 |
2.7145 |
2.5144 |
3.5895 |
2.1213 |
2.1213 |
3.2539 |
3.2528 |
3.4671 |
2.7852 |
2.7852 |
4.6161 |
3.6707 |
3.6718 |
| C2 |
1.2318 |
| 2.7145 |
1.4828 |
3.5895 |
2.5144 |
3.2539 |
3.2528 |
2.1213 |
2.1213 |
4.6161 |
3.6707 |
3.6718 |
3.4671 |
2.7852 |
2.7852 |
| C3 |
1.4828 |
2.7145 |
| 4.1970 |
1.5420 |
4.9736 |
1.1079 |
1.1079 |
4.6863 |
4.6855 |
2.1904 |
2.1907 |
2.1907 |
6.0367 |
4.9282 |
4.9290 |
| C4 |
2.7145 |
1.4828 |
4.1970 |
| 4.9736 |
1.5420 |
4.6863 |
4.6855 |
1.1079 |
1.1079 |
6.0367 |
4.9282 |
4.9290 |
2.1904 |
2.1907 |
2.1907 |
| C5 |
2.5144 |
3.5895 |
1.5420 |
4.9736 |
| 5.3273 |
2.1821 |
2.1821 |
5.5748 |
5.5742 |
1.1063 |
1.1058 |
1.1058 |
6.4335 |
5.0951 |
5.0959 |
| C6 |
3.5895 |
2.5144 |
4.9736 |
1.5420 |
5.3273 |
| 5.5748 |
5.5742 |
2.1821 |
2.1821 |
6.4335 |
5.0951 |
5.0959 |
1.1063 |
1.1058 |
1.1058 |
| H7 |
2.1213 |
3.2539 |
1.1079 |
4.6863 |
2.1821 |
5.5748 |
| 1.7754 |
5.2494 |
4.9393 |
2.5180 |
3.1036 |
2.5405 |
6.6018 |
5.4215 |
5.7078 |
| H8 |
2.1213 |
3.2528 |
1.1079 |
4.6855 |
2.1821 |
5.5742 |
1.7754 |
| 4.9393 |
5.2480 |
2.5180 |
2.5405 |
3.1036 |
6.6013 |
5.7065 |
5.4216 |
| H9 |
3.2539 |
2.1213 |
4.6863 |
1.1079 |
5.5748 |
2.1821 |
5.2494 |
4.9393 |
| 1.7754 |
6.6018 |
5.4215 |
5.7078 |
2.5180 |
3.1036 |
2.5405 |
| H10 |
3.2528 |
2.1213 |
4.6855 |
1.1079 |
5.5742 |
2.1821 |
4.9393 |
5.2480 |
1.7754 |
| 6.6013 |
5.7065 |
5.4216 |
2.5180 |
2.5405 |
3.1036 |
| H11 |
3.4671 |
4.6161 |
2.1904 |
6.0367 |
1.1063 |
6.4335 |
2.5180 |
2.5180 |
6.6018 |
6.6013 |
| 1.7953 |
1.7953 |
7.5396 |
6.1834 |
6.1840 |
| H12 |
2.7852 |
3.6707 |
2.1907 |
4.9282 |
1.1058 |
5.0951 |
3.1036 |
2.5405 |
5.4215 |
5.7065 |
1.7953 |
| 1.7901 |
6.1834 |
4.9765 |
4.6442 |
| H13 |
2.7852 |
3.6718 |
2.1907 |
4.9290 |
1.1058 |
5.0959 |
2.5405 |
3.1036 |
5.7078 |
5.4216 |
1.7953 |
1.7901 |
| 6.1840 |
4.6442 |
4.9780 |
| H14 |
4.6161 |
3.4671 |
6.0367 |
2.1904 |
6.4335 |
1.1063 |
6.6018 |
6.6013 |
2.5180 |
2.5180 |
7.5396 |
6.1834 |
6.1840 |
| 1.7953 |
1.7953 |
| H15 |
3.6707 |
2.7852 |
4.9282 |
2.1907 |
5.0951 |
1.1058 |
5.4215 |
5.7065 |
3.1036 |
2.5405 |
6.1834 |
4.9765 |
4.6442 |
1.7953 |
| 1.7901 |
| H16 |
3.6718 |
2.7852 |
4.9290 |
2.1907 |
5.0959 |
1.1058 |
5.7078 |
5.4216 |
2.5405 |
3.1036 |
6.1840 |
4.6442 |
4.9780 |
1.7953 |
1.7901 |
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Maximum atom distance is 7.5396Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.057 |
|
C1 |
C3 |
C5 |
112.439 |
|
C2 |
C1 |
C3 |
179.057 |
|
C2 |
C4 |
C6 |
112.439 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.078 |
|
C1 |
C3 |
H8 |
109.078 |
|
C2 |
C4 |
H9 |
109.078 |
|
C2 |
C4 |
H10 |
109.078 |
|
C3 |
C5 |
H11 |
110.527 |
|
C3 |
C5 |
H12 |
110.576 |
|
C3 |
C5 |
H13 |
110.576 |
|
C4 |
C6 |
H14 |
110.527 |
|
C4 |
C6 |
H15 |
110.576 |
|
C4 |
C6 |
H16 |
110.576 |
|
C5 |
C3 |
H7 |
109.782 |
|
C5 |
C3 |
H8 |
109.782 |
|
C6 |
C4 |
H9 |
109.782 |
|
C6 |
C4 |
H10 |
109.782 |
|
H7 |
C3 |
H8 |
106.501 |
|
H9 |
C4 |
H10 |
106.501 |
|
H11 |
C5 |
H12 |
108.502 |
|
H11 |
C5 |
H13 |
108.502 |
|
H12 |
C5 |
H13 |
108.078 |
|
H14 |
C6 |
H15 |
108.502 |
|
H14 |
C6 |
H16 |
108.502 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.