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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 (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
HF/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4215 |
0.6413 |
-0.2844 |
|
-0.2175 |
-0.4596 |
0.6413 |
| C2 |
0.4215 |
-0.6413 |
-0.2844 |
|
-0.3447 |
0.3738 |
-0.6413 |
| C3 |
0.4215 |
1.8818 |
-0.3325 |
|
-0.3923 |
0.3665 |
1.8818 |
| C4 |
-0.4215 |
-1.8818 |
-0.3325 |
|
-0.2650 |
-0.4669 |
-1.8818 |
| C5 |
0.4365 |
2.8251 |
0.5833 |
|
0.5108 |
0.5196 |
2.8251 |
| C6 |
-0.4365 |
-2.8251 |
0.5833 |
|
0.6426 |
-0.3435 |
-2.8251 |
| H7 |
-1.0797 |
0.6281 |
-1.1493 |
|
-0.9732 |
-1.2408 |
0.6281 |
| H8 |
-1.0554 |
0.6594 |
0.5941 |
|
0.7466 |
-0.9536 |
0.6594 |
| H9 |
1.0797 |
-0.6281 |
-1.1493 |
|
-1.2991 |
0.8939 |
-0.6281 |
| H10 |
1.0554 |
-0.6594 |
0.5941 |
|
0.4279 |
1.1330 |
-0.6594 |
| H11 |
1.0623 |
1.9835 |
-1.1935 |
|
-1.3402 |
0.8699 |
1.9835 |
| H12 |
-1.0623 |
-1.9835 |
-1.1935 |
|
-1.0195 |
-1.2303 |
-1.9835 |
| H13 |
1.0674 |
3.6887 |
0.4892 |
|
0.3225 |
1.1290 |
3.6887 |
| H14 |
-0.1829 |
2.7713 |
1.4605 |
|
1.4714 |
0.0396 |
2.7713 |
| H15 |
-1.0674 |
-3.6887 |
0.4892 |
|
0.6448 |
-0.9814 |
-3.6887 |
| H16 |
0.1829 |
-2.7713 |
1.4605 |
|
1.4162 |
0.4013 |
-2.7713 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5349 |
1.5007 |
2.5236 |
2.5016 |
3.5734 |
1.0870 |
1.0834 |
2.1479 |
2.1552 |
2.1977 |
2.8508 |
3.4788 |
2.7638 |
4.4458 |
3.8802 |
| C2 |
1.5349 |
| 2.5236 |
1.5007 |
3.5734 |
2.5016 |
2.1479 |
2.1552 |
1.0870 |
1.0834 |
2.8508 |
2.1977 |
4.4458 |
3.8802 |
3.4788 |
2.7638 |
| C3 |
1.5007 |
2.5236 |
| 3.8569 |
1.3148 |
4.8714 |
2.1196 |
2.1293 |
2.7204 |
2.7782 |
1.0781 |
4.2290 |
2.0874 |
2.0908 |
5.8244 |
4.9923 |
| C4 |
2.5236 |
1.5007 |
3.8569 |
| 4.8714 |
1.3148 |
2.7204 |
2.7782 |
2.1196 |
2.1293 |
4.2290 |
1.0781 |
5.8244 |
4.9923 |
2.0874 |
2.0908 |
| C5 |
2.5016 |
3.5734 |
1.3148 |
4.8714 |
| 5.7173 |
3.1824 |
2.6299 |
3.9167 |
3.5391 |
2.0633 |
5.3410 |
1.0737 |
1.0752 |
6.6859 |
5.6704 |
| C6 |
3.5734 |
2.5016 |
4.8714 |
1.3148 |
5.7173 |
| 3.9167 |
3.5391 |
3.1824 |
2.6299 |
5.3410 |
2.0633 |
6.6859 |
5.6704 |
1.0737 |
1.0752 |
| H7 |
1.0870 |
2.1479 |
2.1196 |
2.7204 |
3.1824 |
3.9167 |
| 1.7438 |
2.4983 |
3.0424 |
2.5352 |
2.6121 |
4.0820 |
3.4941 |
4.6174 |
4.4679 |
| H8 |
1.0834 |
2.1552 |
2.1293 |
2.7782 |
2.6299 |
3.5391 |
1.7438 |
| 3.0424 |
2.4890 |
3.0714 |
3.1907 |
3.7006 |
2.4438 |
4.3494 |
3.7489 |
| H9 |
2.1479 |
1.0870 |
2.7204 |
2.1196 |
3.9167 |
3.1824 |
2.4983 |
3.0424 |
| 1.7438 |
2.6121 |
2.5352 |
4.6174 |
4.4679 |
4.0820 |
3.4941 |
| H10 |
2.1552 |
1.0834 |
2.7782 |
2.1293 |
3.5391 |
2.6299 |
3.0424 |
2.4890 |
1.7438 |
| 3.1907 |
3.0714 |
4.3494 |
3.7489 |
3.7006 |
2.4438 |
| H11 |
2.1977 |
2.8508 |
1.0781 |
4.2290 |
2.0633 |
5.3410 |
2.5352 |
3.0714 |
2.6121 |
3.1907 |
| 4.5001 |
2.3957 |
3.0356 |
6.2882 |
5.5159 |
| H12 |
2.8508 |
2.1977 |
4.2290 |
1.0781 |
5.3410 |
2.0633 |
2.6121 |
3.1907 |
2.5352 |
3.0714 |
4.5001 |
| 6.2882 |
5.5159 |
2.3957 |
3.0356 |
| H13 |
3.4788 |
4.4458 |
2.0874 |
5.8244 |
1.0737 |
6.6859 |
4.0820 |
3.7006 |
4.6174 |
4.3494 |
2.3957 |
6.2882 |
| 1.8299 |
7.6802 |
6.5923 |
| H14 |
2.7638 |
3.8802 |
2.0908 |
4.9923 |
1.0752 |
5.6704 |
3.4941 |
2.4438 |
4.4679 |
3.7489 |
3.0356 |
5.5159 |
1.8299 |
| 6.5923 |
5.5547 |
| H15 |
4.4458 |
3.4788 |
5.8244 |
2.0874 |
6.6859 |
1.0737 |
4.6174 |
4.3494 |
4.0820 |
3.7006 |
6.2882 |
2.3957 |
7.6802 |
6.5923 |
| 1.8299 |
| H16 |
3.8802 |
2.7638 |
4.9923 |
2.0908 |
5.6704 |
1.0752 |
4.4679 |
3.7489 |
3.4941 |
2.4438 |
5.5159 |
3.0356 |
6.5923 |
5.5547 |
1.8299 |
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Maximum atom distance is 7.6802Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.470 |
|
C1 |
C3 |
C5 |
125.250 |
|
C2 |
C1 |
C3 |
112.470 |
|
C2 |
C4 |
C6 |
125.250 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.811 |
|
C1 |
C2 |
H10 |
109.592 |
|
C1 |
C3 |
H11 |
115.942 |
|
C2 |
C1 |
H7 |
108.811 |
|
C2 |
C1 |
H8 |
109.592 |
|
C2 |
C4 |
H12 |
115.942 |
|
C3 |
C1 |
H7 |
108.948 |
|
C3 |
C1 |
H8 |
109.930 |
|
C3 |
C5 |
H13 |
121.516 |
|
C3 |
C5 |
H14 |
121.721 |
|
C4 |
C2 |
H9 |
108.948 |
|
C4 |
C2 |
H10 |
109.930 |
|
C4 |
C6 |
H15 |
121.516 |
|
C4 |
C6 |
H16 |
121.721 |
|
C5 |
C3 |
H11 |
118.807 |
|
C6 |
C4 |
H12 |
118.807 |
|
H7 |
C1 |
H8 |
106.925 |
|
H9 |
C2 |
H10 |
106.925 |
|
H13 |
C5 |
H14 |
116.764 |
|
H15 |
C6 |
H16 |
116.764 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.