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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 (2-Hexyne)
1A' C1
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 INChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2545 |
-2.8473 |
0.0000 |
|
-1.9626 |
2.4143 |
0.0000 |
| C2 |
-1.7805 |
2.8732 |
0.0000 |
|
1.7459 |
-2.8943 |
0.0000 |
| C3 |
0.9578 |
-0.2964 |
0.0000 |
|
0.1727 |
0.9876 |
0.0000 |
| C4 |
0.0000 |
0.8350 |
0.0000 |
|
0.7432 |
-0.3806 |
0.0000 |
| C5 |
0.2378 |
-1.6780 |
0.0000 |
|
-1.3852 |
0.9764 |
0.0000 |
| C6 |
-0.8055 |
1.7571 |
0.0000 |
|
1.1969 |
-1.5178 |
0.0000 |
| H7 |
0.7353 |
-3.8117 |
0.0000 |
|
-3.0577 |
2.3917 |
0.0000 |
| H8 |
-2.8080 |
2.4908 |
0.0000 |
|
0.9373 |
-3.6346 |
0.0000 |
| H9 |
1.8936 |
-2.7984 |
0.8890 |
|
-1.6278 |
2.9609 |
0.8890 |
| H10 |
1.8936 |
-2.7984 |
-0.8890 |
|
-1.6278 |
2.9609 |
-0.8890 |
| H11 |
-0.4057 |
-1.7397 |
-0.8848 |
|
-1.7334 |
0.4318 |
-0.8848 |
| H12 |
-0.4057 |
-1.7397 |
0.8848 |
|
-1.7334 |
0.4318 |
0.8848 |
| H13 |
1.6062 |
-0.2350 |
-0.8854 |
|
0.5228 |
1.5368 |
-0.8854 |
| H14 |
1.6062 |
-0.2350 |
0.8854 |
|
0.5228 |
1.5368 |
0.8854 |
| H15 |
-1.6500 |
3.5028 |
0.8879 |
|
2.3658 |
-3.0651 |
0.8879 |
| H16 |
-1.6500 |
3.5028 |
-0.8879 |
|
2.3658 |
-3.0651 |
-0.8879 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4757 |
2.5681 |
3.8901 |
1.5495 |
5.0442 |
1.0953 |
6.7082 |
1.0960 |
1.0960 |
2.1831 |
2.1831 |
2.7805 |
2.7805 |
7.0390 |
7.0390 |
| C2 |
6.4757 |
| 4.1886 |
2.7064 |
4.9786 |
1.4820 |
7.1426 |
1.0963 |
6.8159 |
6.8159 |
4.8941 |
4.8941 |
4.6813 |
4.6813 |
1.0963 |
1.0963 |
| C3 |
2.5681 |
4.1886 |
|
1.4823 |
1.5579 |
2.7066 |
3.5223 |
4.6851 |
2.8153 |
2.8153 |
2.1737 |
2.1737 |
1.0991 |
1.0991 |
4.6929 |
4.6929 |
| C4 |
3.8901 |
2.7064 |
1.4823 |
| 2.5242 |
1.2244 |
4.7045 |
3.2599 |
4.1925 |
4.1925 |
2.7525 |
2.7525 |
2.1233 |
2.1233 |
3.2601 |
3.2601 |
| C5 |
1.5495 |
4.9786 |
1.5579 |
2.5242 |
| 3.5900 |
2.1910 |
5.1629 |
2.1880 |
2.1880 |
1.0958 |
1.0958 |
2.1768 |
2.1768 |
5.5850 |
5.5850 |
| C6 |
5.0442 |
1.4820 |
2.7066 |
1.2244 |
3.5900 |
| 5.7780 |
2.1327 |
5.3691 |
5.3691 |
3.6291 |
3.6291 |
3.2509 |
3.2509 |
2.1329 |
2.1329 |
| H7 |
1.0953 |
7.1426 |
3.5223 |
4.7045 |
2.1910 |
5.7780 |
| 7.2303 |
1.7773 |
1.7773 |
2.5254 |
2.5254 |
3.7862 |
3.7862 |
7.7447 |
7.7447 |
| H8 |
6.7082 |
1.0963 |
4.6851 |
3.2599 |
5.1629 |
2.1327 |
7.2303 |
| 7.1324 |
7.1324 |
4.9448 |
4.9448 |
5.2630 |
5.2630 |
1.7758 |
1.7758 |
| H9 |
1.0960 |
6.8159 |
2.8153 |
4.1925 |
2.1880 |
5.3691 |
1.7773 |
7.1324 |
| 1.7780 |
3.0909 |
2.5313 |
3.1308 |
2.5794 |
7.2293 |
7.4444 |
| H10 |
1.0960 |
6.8159 |
2.8153 |
4.1925 |
2.1880 |
5.3691 |
1.7773 |
7.1324 |
1.7780 |
| 2.5313 |
3.0909 |
2.5794 |
3.1308 |
7.4444 |
7.2293 |
| H11 |
2.1831 |
4.8941 |
2.1737 |
2.7525 |
1.0958 |
3.6291 |
2.5254 |
4.9448 |
3.0909 |
2.5313 |
| 1.7695 |
2.5123 |
3.0733 |
5.6723 |
5.3882 |
| H12 |
2.1831 |
4.8941 |
2.1737 |
2.7525 |
1.0958 |
3.6291 |
2.5254 |
4.9448 |
2.5313 |
3.0909 |
1.7695 |
| 3.0733 |
2.5123 |
5.3882 |
5.6723 |
| H13 |
2.7805 |
4.6813 |
1.0991 |
2.1233 |
2.1768 |
3.2509 |
3.7862 |
5.2630 |
3.1308 |
2.5794 |
2.5123 |
3.0733 |
| 1.7707 |
5.2649 |
4.9572 |
| H14 |
2.7805 |
4.6813 |
1.0991 |
2.1233 |
2.1768 |
3.2509 |
3.7862 |
5.2630 |
2.5794 |
3.1308 |
3.0733 |
2.5123 |
1.7707 |
| 4.9572 |
5.2649 |
| H15 |
7.0390 |
1.0963 |
4.6929 |
3.2601 |
5.5850 |
2.1329 |
7.7447 |
1.7758 |
7.2293 |
7.4444 |
5.6723 |
5.3882 |
5.2649 |
4.9572 |
| 1.7759 |
| H16 |
7.0390 |
1.0963 |
4.6929 |
3.2601 |
5.5850 |
2.1329 |
7.7447 |
1.7758 |
7.4444 |
7.2293 |
5.3882 |
5.6723 |
4.9572 |
5.2649 |
1.7759 |
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Maximum atom distance is 7.7447Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
111.465 |
|
C2 |
C6 |
C4 |
179.997 |
|
C3 |
C4 |
C6 |
179.113 |
|
C4 |
C3 |
C5 |
112.224 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.048 |
|
C1 |
C5 |
H12 |
110.048 |
|
C3 |
C5 |
H11 |
108.745 |
|
C3 |
C5 |
H12 |
108.745 |
|
C4 |
C3 |
H13 |
109.789 |
|
C4 |
C3 |
H14 |
109.789 |
|
C5 |
C1 |
H7 |
110.694 |
|
C5 |
C1 |
H9 |
110.425 |
|
C5 |
C1 |
H10 |
110.425 |
|
C5 |
C3 |
H13 |
108.793 |
|
C5 |
C3 |
H14 |
108.793 |
|
C6 |
C2 |
H8 |
110.728 |
|
C6 |
C2 |
H15 |
110.744 |
|
C6 |
C2 |
H16 |
110.744 |
|
H7 |
C1 |
H9 |
108.404 |
|
H7 |
C1 |
H10 |
108.404 |
|
H8 |
C2 |
H15 |
108.171 |
|
H8 |
C2 |
H16 |
108.171 |
|
H9 |
C1 |
H10 |
108.417 |
|
H11 |
C5 |
H12 |
107.695 |
|
H13 |
C3 |
H14 |
107.321 |
|
H15 |
C2 |
H16 |
108.182 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.