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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 (2,4-Hexadiene, (Z,Z)-)
1A' CS
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.5700 |
-2.2742 |
0.0000 |
|
-2.3524 |
-1.4503 |
0.0000 |
| C2 |
-0.5939 |
-1.7795 |
0.0000 |
|
-1.8079 |
-0.5011 |
0.0000 |
| H3 |
-1.5584 |
0.0708 |
0.0000 |
|
-0.0099 |
-1.5600 |
0.0000 |
| C4 |
-0.5862 |
-0.4276 |
0.0000 |
|
-0.4573 |
-0.5633 |
0.0000 |
| H5 |
1.5584 |
-0.0708 |
0.0000 |
|
0.0099 |
1.5600 |
0.0000 |
| C6 |
0.5862 |
0.4276 |
0.0000 |
|
0.4573 |
0.5633 |
0.0000 |
| H7 |
1.5700 |
2.2742 |
0.0000 |
|
2.3524 |
1.4503 |
0.0000 |
| C8 |
0.5939 |
1.7795 |
0.0000 |
|
1.8079 |
0.5011 |
0.0000 |
| H9 |
-1.5459 |
2.1718 |
0.0000 |
|
2.0890 |
-1.6561 |
0.0000 |
| H10 |
-0.5636 |
3.3612 |
0.8818 |
|
3.3276 |
-0.7366 |
0.8818 |
| H11 |
-0.5636 |
3.3612 |
-0.8818 |
|
3.3276 |
-0.7366 |
-0.8818 |
| C12 |
-0.5862 |
2.7017 |
0.0000 |
|
2.6678 |
-0.7252 |
0.0000 |
| H13 |
1.5459 |
-2.1718 |
0.0000 |
|
-2.0890 |
1.6561 |
0.0000 |
| H14 |
0.5636 |
-3.3612 |
0.8818 |
|
-3.3276 |
0.7366 |
0.8818 |
| H15 |
0.5636 |
-3.3612 |
-0.8818 |
|
-3.3276 |
0.7366 |
-0.8818 |
| C16 |
0.5862 |
-2.7017 |
0.0000 |
|
-2.6678 |
0.7252 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0943 |
2.3450 |
2.0923 |
3.8265 |
3.4568 |
5.5270 |
4.5951 |
4.4461 |
5.7921 |
5.7921 |
5.0722 |
3.1176 |
2.5517 |
2.5517 |
2.1982 |
| C2 |
1.0943 |
| 2.0866 |
1.3520 |
2.7481 |
2.5028 |
4.5951 |
3.7520 |
4.0644 |
5.2159 |
5.2159 |
4.4812 |
2.1754 |
2.1492 |
2.1492 |
1.4977 |
| H3 |
2.3450 |
2.0866 |
|
1.0924 |
3.1200 |
2.1741 |
3.8265 |
2.7481 |
2.1011 |
3.5489 |
3.5489 |
2.8048 |
3.8296 |
4.1302 |
4.1302 |
3.5051 |
| C4 |
2.0923 |
1.3520 |
1.0924 |
| 2.1741 |
1.4512 |
3.4568 |
2.5028 |
2.7709 |
3.8902 |
3.8902 |
3.1293 |
2.7547 |
3.2720 |
3.2720 |
2.5585 |
| H5 |
3.8265 |
2.7481 |
3.1200 |
2.1741 |
|
1.0924 |
2.3450 |
2.0866 |
3.8296 |
4.1302 |
4.1302 |
3.5051 |
2.1011 |
3.5489 |
3.5489 |
2.8048 |
| C6 |
3.4568 |
2.5028 |
2.1741 |
1.4512 |
1.0924 |
| 2.0923 |
1.3520 |
2.7547 |
3.2720 |
3.2720 |
2.5585 |
2.7709 |
3.8902 |
3.8902 |
3.1293 |
| H7 |
5.5270 |
4.5951 |
3.8265 |
3.4568 |
2.3450 |
2.0923 |
|
1.0943 |
3.1176 |
2.5517 |
2.5517 |
2.1982 |
4.4461 |
5.7921 |
5.7921 |
5.0722 |
| C8 |
4.5951 |
3.7520 |
2.7481 |
2.5028 |
2.0866 |
1.3520 |
1.0943 |
| 2.1754 |
2.1492 |
2.1492 |
1.4977 |
4.0644 |
5.2159 |
5.2159 |
4.4812 |
| H9 |
4.4461 |
4.0644 |
2.1011 |
2.7709 |
3.8296 |
2.7547 |
3.1176 |
2.1754 |
| 1.7769 |
1.7769 |
1.0962 |
5.3317 |
5.9869 |
5.9869 |
5.3195 |
| H10 |
5.7921 |
5.2159 |
3.5489 |
3.8902 |
4.1302 |
3.2720 |
2.5517 |
2.1492 |
1.7769 |
| 1.7637 |
1.1014 |
5.9869 |
6.8163 |
7.0408 |
6.2337 |
| H11 |
5.7921 |
5.2159 |
3.5489 |
3.8902 |
4.1302 |
3.2720 |
2.5517 |
2.1492 |
1.7769 |
1.7637 |
|
1.1014 |
5.9869 |
7.0408 |
6.8163 |
6.2337 |
| C12 |
5.0722 |
4.4812 |
2.8048 |
3.1293 |
3.5051 |
2.5585 |
2.1982 |
1.4977 |
1.0962 |
1.1014 |
1.1014 |
| 5.3195 |
6.2337 |
6.2337 |
5.5291 |
| H13 |
3.1176 |
2.1754 |
3.8296 |
2.7547 |
2.1011 |
2.7709 |
4.4461 |
4.0644 |
5.3317 |
5.9869 |
5.9869 |
5.3195 |
| 1.7769 |
1.7769 |
1.0962 |
| H14 |
2.5517 |
2.1492 |
4.1302 |
3.2720 |
3.5489 |
3.8902 |
5.7921 |
5.2159 |
5.9869 |
6.8163 |
7.0408 |
6.2337 |
1.7769 |
| 1.7637 |
1.1014 |
| H15 |
2.5517 |
2.1492 |
4.1302 |
3.2720 |
3.5489 |
3.8902 |
5.7921 |
5.2159 |
5.9869 |
7.0408 |
6.8163 |
6.2337 |
1.7769 |
1.7637 |
|
1.1014 |
| C16 |
2.1982 |
1.4977 |
3.5051 |
2.5585 |
2.8048 |
3.1293 |
5.0722 |
4.4812 |
5.3195 |
6.2337 |
6.2337 |
5.5291 |
1.0962 |
1.1014 |
1.1014 |
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Maximum atom distance is 7.0408Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
126.431 |
|
C4 |
C2 |
C16 |
127.681 |
|
C4 |
C6 |
C8 |
126.431 |
|
C6 |
C8 |
C12 |
127.681 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
117.199 |
|
H1 |
C2 |
C16 |
115.120 |
|
C2 |
C4 |
H3 |
116.818 |
|
C2 |
C16 |
H13 |
113.092 |
|
C2 |
C16 |
H14 |
110.640 |
|
C2 |
C16 |
H15 |
110.640 |
|
H3 |
C4 |
C6 |
116.751 |
|
C4 |
C6 |
H5 |
116.751 |
|
H5 |
C6 |
C8 |
116.818 |
|
C6 |
C8 |
H7 |
117.199 |
|
H7 |
C8 |
C12 |
115.120 |
|
C8 |
C12 |
H9 |
113.092 |
|
C8 |
C12 |
H10 |
110.640 |
|
C8 |
C12 |
H11 |
110.640 |
|
H9 |
C12 |
H10 |
107.904 |
|
H9 |
C12 |
H11 |
107.904 |
|
H10 |
C12 |
H11 |
106.380 |
|
H13 |
C16 |
H14 |
107.904 |
|
H13 |
C16 |
H15 |
107.904 |
|
H14 |
C16 |
H15 |
106.380 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.