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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
B3LYP/CEP-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0005 |
0.6273 |
-0.5963 |
|
-0.5963 |
0.0006 |
0.6273 |
| C2 |
-0.0005 |
-0.6273 |
-0.5963 |
|
-0.5963 |
-0.0003 |
-0.6273 |
| C3 |
0.0001 |
2.1238 |
-0.5615 |
|
-0.5615 |
0.0002 |
2.1238 |
| C4 |
-0.0001 |
-2.1238 |
-0.5615 |
|
-0.5615 |
0.0000 |
-2.1238 |
| C5 |
-0.0001 |
2.6838 |
0.8960 |
|
0.8960 |
-0.0003 |
2.6838 |
| C6 |
0.0001 |
-2.6838 |
0.8960 |
|
0.8960 |
-0.0001 |
-2.6838 |
| H7 |
0.8862 |
2.5031 |
-1.1019 |
|
-1.1017 |
0.8865 |
2.5031 |
| H8 |
-0.8862 |
2.5027 |
-1.1018 |
|
-1.1020 |
-0.8860 |
2.5027 |
| H9 |
-0.8862 |
-2.5031 |
-1.1019 |
|
-1.1021 |
-0.8860 |
-2.5031 |
| H10 |
0.8862 |
-2.5027 |
-1.1018 |
|
-1.1016 |
0.8865 |
-2.5027 |
| H11 |
-0.0004 |
3.7882 |
0.8823 |
|
0.8823 |
-0.0006 |
3.7882 |
| H12 |
-0.8921 |
2.3397 |
1.4462 |
|
1.4460 |
-0.8925 |
2.3397 |
| H13 |
0.8922 |
2.3403 |
1.4461 |
|
1.4463 |
0.8918 |
2.3403 |
| H14 |
0.0004 |
-3.7882 |
0.8823 |
|
0.8823 |
0.0002 |
-3.7882 |
| H15 |
0.8921 |
-2.3397 |
1.4462 |
|
1.4464 |
0.8918 |
-2.3397 |
| H16 |
-0.8922 |
-2.3403 |
1.4461 |
|
1.4459 |
-0.8925 |
-2.3403 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2547 |
1.4969 |
2.7514 |
2.5409 |
3.6319 |
2.1351 |
2.1351 |
3.2927 |
3.2920 |
3.4896 |
2.8108 |
2.8108 |
4.6565 |
3.7109 |
3.7115 |
| C2 |
1.2547 |
| 2.7514 |
1.4969 |
3.6319 |
2.5409 |
3.2927 |
3.2920 |
2.1351 |
2.1351 |
4.6565 |
3.7109 |
3.7115 |
3.4896 |
2.8108 |
2.8108 |
| C3 |
1.4969 |
2.7514 |
| 4.2477 |
1.5614 |
5.0237 |
1.1050 |
1.1050 |
4.7420 |
4.7415 |
2.2033 |
2.2076 |
2.2075 |
6.0857 |
4.9749 |
4.9754 |
| C4 |
2.7514 |
1.4969 |
4.2477 |
| 5.0237 |
1.5614 |
4.7420 |
4.7415 |
1.1050 |
1.1050 |
6.0857 |
4.9749 |
4.9754 |
2.2033 |
2.2076 |
2.2075 |
| C5 |
2.5409 |
3.6319 |
1.5614 |
5.0237 |
| 5.3676 |
2.1931 |
2.1930 |
5.6286 |
5.6282 |
1.1045 |
1.1031 |
1.1031 |
6.4720 |
5.1317 |
5.1322 |
| C6 |
3.6319 |
2.5409 |
5.0237 |
1.5614 |
5.3676 |
| 5.6286 |
5.6282 |
2.1931 |
2.1930 |
6.4720 |
5.1317 |
5.1322 |
1.1045 |
1.1031 |
1.1031 |
| H7 |
2.1351 |
3.2927 |
1.1050 |
4.7420 |
2.1931 |
5.6286 |
| 1.7725 |
5.3108 |
5.0058 |
2.5248 |
3.1116 |
2.5532 |
6.6560 |
5.4723 |
5.7544 |
| H8 |
2.1351 |
3.2920 |
1.1050 |
4.7415 |
2.1930 |
5.6282 |
1.7725 |
| 5.0058 |
5.3100 |
2.5247 |
2.5532 |
3.1114 |
6.6557 |
5.7536 |
5.4723 |
| H9 |
3.2927 |
2.1351 |
4.7420 |
1.1050 |
5.6286 |
2.1931 |
5.3108 |
5.0058 |
| 1.7725 |
6.6560 |
5.4723 |
5.7544 |
2.5248 |
3.1116 |
2.5532 |
| H10 |
3.2920 |
2.1351 |
4.7415 |
1.1050 |
5.6282 |
2.1930 |
5.0058 |
5.3100 |
1.7725 |
| 6.6557 |
5.7536 |
5.4723 |
2.5247 |
2.5532 |
3.1114 |
| H11 |
3.4896 |
4.6565 |
2.2033 |
6.0857 |
1.1045 |
6.4720 |
2.5248 |
2.5247 |
6.6560 |
6.6557 |
| 1.7919 |
1.7919 |
7.5763 |
6.2182 |
6.2186 |
| H12 |
2.8108 |
3.7109 |
2.2076 |
4.9749 |
1.1031 |
5.1317 |
3.1116 |
2.5532 |
5.4723 |
5.7536 |
1.7919 |
| 1.7843 |
6.2182 |
5.0081 |
4.6800 |
| H13 |
2.8108 |
3.7115 |
2.2075 |
4.9754 |
1.1031 |
5.1322 |
2.5532 |
3.1114 |
5.7544 |
5.4723 |
1.7919 |
1.7843 |
| 6.2186 |
4.6800 |
5.0091 |
| H14 |
4.6565 |
3.4896 |
6.0857 |
2.2033 |
6.4720 |
1.1045 |
6.6560 |
6.6557 |
2.5248 |
2.5247 |
7.5763 |
6.2182 |
6.2186 |
| 1.7919 |
1.7919 |
| H15 |
3.7109 |
2.8108 |
4.9749 |
2.2076 |
5.1317 |
1.1031 |
5.4723 |
5.7536 |
3.1116 |
2.5532 |
6.2182 |
5.0081 |
4.6800 |
1.7919 |
| 1.7843 |
| H16 |
3.7115 |
2.8108 |
4.9754 |
2.2075 |
5.1322 |
1.1031 |
5.7544 |
5.4723 |
2.5532 |
3.1114 |
6.2186 |
4.6800 |
5.0091 |
1.7919 |
1.7843 |
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Maximum atom distance is 7.5763Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.666 |
|
C1 |
C3 |
C5 |
112.349 |
|
C2 |
C1 |
C3 |
178.666 |
|
C2 |
C4 |
C6 |
112.349 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.364 |
|
C1 |
C3 |
H8 |
109.365 |
|
C2 |
C4 |
H9 |
109.364 |
|
C2 |
C4 |
H10 |
109.365 |
|
C3 |
C5 |
H11 |
110.305 |
|
C3 |
C5 |
H12 |
110.722 |
|
C3 |
C5 |
H13 |
110.715 |
|
C4 |
C6 |
H14 |
110.305 |
|
C4 |
C6 |
H15 |
110.722 |
|
C4 |
C6 |
H16 |
110.715 |
|
C5 |
C3 |
H7 |
109.483 |
|
C5 |
C3 |
H8 |
109.475 |
|
C6 |
C4 |
H9 |
109.483 |
|
C6 |
C4 |
H10 |
109.475 |
|
H7 |
C3 |
H8 |
106.641 |
|
H9 |
C4 |
H10 |
106.641 |
|
H11 |
C5 |
H12 |
108.531 |
|
H11 |
C5 |
H13 |
108.531 |
|
H12 |
C5 |
H13 |
107.958 |
|
H14 |
C6 |
H15 |
108.531 |
|
H14 |
C6 |
H16 |
108.531 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.