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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 (1,5-Hexadiene)
1Ag C2
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 INChIKey=PYGSKMBEVAICCR-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4249 |
0.6543 |
-0.2884 |
|
-0.2201 |
-0.4640 |
0.6543 |
| C2 |
0.4249 |
-0.6543 |
-0.2884 |
|
-0.3499 |
0.3759 |
-0.6543 |
| C3 |
0.4249 |
1.9018 |
-0.3387 |
|
-0.3996 |
0.3682 |
1.9018 |
| C4 |
-0.4249 |
-1.9018 |
-0.3387 |
|
-0.2698 |
-0.4717 |
-1.9018 |
| C5 |
0.4485 |
2.8640 |
0.5928 |
|
0.5173 |
0.5338 |
2.8640 |
| C6 |
-0.4485 |
-2.8640 |
0.5928 |
|
0.6543 |
-0.3527 |
-2.8640 |
| H7 |
-1.0979 |
0.6294 |
-1.1669 |
|
-0.9855 |
-1.2633 |
0.6294 |
| H8 |
-1.0724 |
0.6705 |
0.6040 |
|
0.7607 |
-0.9676 |
0.6705 |
| H9 |
1.0979 |
-0.6294 |
-1.1669 |
|
-1.3210 |
0.9068 |
-0.6294 |
| H10 |
1.0724 |
-0.6705 |
0.6040 |
|
0.4330 |
1.1521 |
-0.6705 |
| H11 |
1.0756 |
1.9925 |
-1.2178 |
|
-1.3678 |
0.8769 |
1.9925 |
| H12 |
-1.0756 |
-1.9925 |
-1.2178 |
|
-1.0392 |
-1.2490 |
-1.9925 |
| H13 |
1.0907 |
3.7421 |
0.5011 |
|
0.3286 |
1.1544 |
3.7421 |
| H14 |
-0.1808 |
2.8142 |
1.4855 |
|
1.4957 |
0.0482 |
2.8142 |
| H15 |
-1.0907 |
-3.7421 |
0.5011 |
|
0.6618 |
-1.0013 |
-3.7421 |
| H16 |
0.1808 |
-2.8142 |
1.4855 |
|
1.4405 |
0.4056 |
-2.8142 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5603 |
1.5103 |
2.5566 |
2.5342 |
3.6271 |
1.1070 |
1.1027 |
2.1769 |
2.1894 |
2.2150 |
2.8796 |
3.5291 |
2.8057 |
4.5160 |
3.9426 |
| C2 |
1.5603 |
| 2.5566 |
1.5103 |
3.6271 |
2.5342 |
2.1769 |
2.1894 |
1.1070 |
1.1027 |
2.8796 |
2.2150 |
4.5160 |
3.9426 |
3.5291 |
2.8057 |
| C3 |
1.5103 |
2.5566 |
| 3.8974 |
1.3394 |
4.9339 |
2.1504 |
2.1556 |
2.7469 |
2.8151 |
1.0974 |
4.2649 |
2.1296 |
2.1277 |
5.9039 |
5.0624 |
| C4 |
2.5566 |
1.5103 |
3.8974 |
| 4.9339 |
1.3394 |
2.7469 |
2.8151 |
2.1504 |
2.1556 |
4.2649 |
1.0974 |
5.9039 |
5.0624 |
2.1296 |
2.1277 |
| C5 |
2.5342 |
3.6271 |
1.3394 |
4.9339 |
| 5.7979 |
3.2376 |
2.6693 |
3.9651 |
3.5892 |
2.1050 |
5.4024 |
1.0917 |
1.0934 |
6.7837 |
5.7542 |
| C6 |
3.6271 |
2.5342 |
4.9339 |
1.3394 |
5.7979 |
| 3.9651 |
3.5892 |
3.2376 |
2.6693 |
5.4024 |
2.1050 |
6.7837 |
5.7542 |
1.0917 |
1.0934 |
| H7 |
1.1070 |
2.1769 |
2.1504 |
2.7469 |
3.2376 |
3.9651 |
| 1.7716 |
2.5311 |
3.0881 |
2.5661 |
2.6224 |
4.1547 |
3.5567 |
4.6789 |
4.5309 |
| H8 |
1.1027 |
2.1894 |
2.1556 |
2.8151 |
2.6693 |
3.5892 |
1.7716 |
| 3.0881 |
2.5296 |
3.1113 |
3.2265 |
3.7582 |
2.4835 |
4.4138 |
3.8067 |
| H9 |
2.1769 |
1.1070 |
2.7469 |
2.1504 |
3.9651 |
3.2376 |
2.5311 |
3.0881 |
| 1.7716 |
2.6224 |
2.5661 |
4.6789 |
4.5309 |
4.1547 |
3.5567 |
| H10 |
2.1894 |
1.1027 |
2.8151 |
2.1556 |
3.5892 |
2.6693 |
3.0881 |
2.5296 |
1.7716 |
| 3.2265 |
3.1113 |
4.4138 |
3.8067 |
3.7582 |
2.4835 |
| H11 |
2.2150 |
2.8796 |
1.0974 |
4.2649 |
2.1050 |
5.4024 |
2.5661 |
3.1113 |
2.6224 |
3.2265 |
| 4.5285 |
2.4527 |
3.0922 |
6.3665 |
5.5868 |
| H12 |
2.8796 |
2.2150 |
4.2649 |
1.0974 |
5.4024 |
2.1050 |
2.6224 |
3.2265 |
2.5661 |
3.1113 |
4.5285 |
| 6.3665 |
5.5868 |
2.4527 |
3.0922 |
| H13 |
3.5291 |
4.5160 |
2.1296 |
5.9039 |
1.0917 |
6.7837 |
4.1547 |
3.7582 |
4.6789 |
4.4138 |
2.4527 |
6.3665 |
| 1.8565 |
7.7956 |
6.6919 |
| H14 |
2.8057 |
3.9426 |
2.1277 |
5.0624 |
1.0934 |
5.7542 |
3.5567 |
2.4835 |
4.5309 |
3.8067 |
3.0922 |
5.5868 |
1.8565 |
| 6.6919 |
5.6400 |
| H15 |
4.5160 |
3.5291 |
5.9039 |
2.1296 |
6.7837 |
1.0917 |
4.6789 |
4.4138 |
4.1547 |
3.7582 |
6.3665 |
2.4527 |
7.7956 |
6.6919 |
| 1.8565 |
| H16 |
3.9426 |
2.8057 |
5.0624 |
2.1277 |
5.7542 |
1.0934 |
4.5309 |
3.8067 |
3.5567 |
2.4835 |
5.5868 |
3.0922 |
6.6919 |
5.6400 |
1.8565 |
|
Maximum atom distance is 7.7956Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.719 |
|
C1 |
C3 |
C5 |
125.459 |
|
C2 |
C1 |
C3 |
112.719 |
|
C2 |
C4 |
C6 |
125.459 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.196 |
|
C1 |
C2 |
H10 |
109.401 |
|
C1 |
C3 |
H11 |
115.374 |
|
C2 |
C1 |
H7 |
108.196 |
|
C2 |
C1 |
H8 |
109.401 |
|
C2 |
C4 |
H12 |
115.374 |
|
C3 |
C1 |
H7 |
109.529 |
|
C3 |
C1 |
H8 |
110.195 |
|
C3 |
C5 |
H13 |
121.988 |
|
C3 |
C5 |
H14 |
121.664 |
|
C4 |
C2 |
H9 |
109.529 |
|
C4 |
C2 |
H10 |
110.195 |
|
C4 |
C6 |
H15 |
121.988 |
|
C4 |
C6 |
H16 |
121.664 |
|
C5 |
C3 |
H11 |
119.162 |
|
C6 |
C4 |
H12 |
119.162 |
|
H7 |
C1 |
H8 |
106.597 |
|
H9 |
C2 |
H10 |
106.597 |
|
H13 |
C5 |
H14 |
116.346 |
|
H15 |
C6 |
H16 |
116.346 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.