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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
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.9362 |
-2.6079 |
0.0000 |
|
-2.2249 |
1.6516 |
0.0000 |
| C2 |
1.0997 |
-1.5382 |
0.0000 |
|
-1.7680 |
0.6706 |
0.0000 |
| H3 |
-0.9621 |
-1.2287 |
0.0000 |
|
0.1196 |
1.5560 |
0.0000 |
| C4 |
0.0000 |
-0.7418 |
0.0000 |
|
-0.4112 |
0.6174 |
0.0000 |
| H5 |
0.9621 |
1.2287 |
0.0000 |
|
-0.1196 |
-1.5559 |
0.0000 |
| C6 |
0.0000 |
0.7418 |
0.0000 |
|
0.4112 |
-0.6174 |
0.0000 |
| H7 |
-0.9361 |
2.6079 |
0.0000 |
|
2.2248 |
-1.6516 |
0.0000 |
| C8 |
-1.0997 |
1.5382 |
0.0000 |
|
1.7680 |
-0.6706 |
0.0000 |
| H9 |
-2.6892 |
0.0345 |
0.0000 |
|
2.2573 |
1.4620 |
0.0000 |
| H10 |
-3.0704 |
1.5127 |
0.8786 |
|
3.3940 |
0.4431 |
0.8786 |
| H11 |
-3.0704 |
1.5127 |
-0.8786 |
|
3.3940 |
0.4431 |
-0.8786 |
| C12 |
-2.5599 |
1.1125 |
0.0000 |
|
2.7473 |
0.4931 |
0.0000 |
| H13 |
2.6891 |
-0.0345 |
0.0000 |
|
-2.2572 |
-1.4620 |
0.0000 |
| H14 |
3.0704 |
-1.5126 |
0.8786 |
|
-3.3939 |
-0.4431 |
0.8786 |
| H15 |
3.0704 |
-1.5126 |
-0.8786 |
|
-3.3939 |
-0.4431 |
-0.8786 |
| C16 |
2.5599 |
-1.1125 |
0.0000 |
|
-2.7473 |
-0.4932 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0821 |
2.3464 |
2.0878 |
3.8367 |
3.4781 |
5.5417 |
4.6190 |
4.4862 |
5.8141 |
5.8141 |
5.1053 |
3.1138 |
2.5547 |
2.5547 |
2.2075 |
| C2 |
1.0821 |
| 2.0849 |
1.3578 |
2.7703 |
2.5314 |
4.6190 |
3.7818 |
4.1023 |
5.2411 |
5.2411 |
4.5188 |
2.1880 |
2.1578 |
2.1578 |
1.5210 |
| H3 |
2.3464 |
2.0849 |
|
1.0783 |
3.1211 |
2.1928 |
3.8367 |
2.7704 |
2.1398 |
3.5682 |
3.5682 |
2.8345 |
3.8415 |
4.1368 |
4.1368 |
3.5239 |
| C4 |
2.0878 |
1.3578 |
1.0783 |
| 2.1928 |
1.4836 |
3.4781 |
2.5314 |
2.7990 |
3.9092 |
3.9092 |
3.1609 |
2.7806 |
3.2853 |
3.2853 |
2.5866 |
| H5 |
3.8367 |
2.7703 |
3.1211 |
2.1928 |
|
1.0783 |
2.3464 |
2.0849 |
3.8415 |
4.1368 |
4.1368 |
3.5239 |
2.1397 |
3.5681 |
3.5681 |
2.8344 |
| C6 |
3.4781 |
2.5314 |
2.1928 |
1.4836 |
1.0783 |
| 2.0878 |
1.3578 |
2.7806 |
3.2853 |
3.2853 |
2.5866 |
2.7989 |
3.9091 |
3.9091 |
3.1609 |
| H7 |
5.5417 |
4.6190 |
3.8367 |
3.4781 |
2.3464 |
2.0878 |
|
1.0821 |
3.1138 |
2.5547 |
2.5547 |
2.2075 |
4.4860 |
5.8140 |
5.8140 |
5.1052 |
| C8 |
4.6190 |
3.7818 |
2.7704 |
2.5314 |
2.0849 |
1.3578 |
1.0821 |
| 2.1880 |
2.1578 |
2.1578 |
1.5210 |
4.1023 |
5.2411 |
5.2411 |
4.5187 |
| H9 |
4.4862 |
4.1023 |
2.1398 |
2.7990 |
3.8415 |
2.7806 |
3.1138 |
2.1880 |
| 1.7613 |
1.7613 |
1.0857 |
5.3787 |
6.0281 |
6.0281 |
5.3729 |
| H10 |
5.8141 |
5.2411 |
3.5682 |
3.9092 |
4.1368 |
3.2853 |
2.5547 |
2.1578 |
1.7613 |
| 1.7572 |
1.0921 |
6.0280 |
6.8455 |
7.0674 |
6.2740 |
| H11 |
5.8141 |
5.2411 |
3.5682 |
3.9092 |
4.1368 |
3.2853 |
2.5547 |
2.1578 |
1.7613 |
1.7572 |
|
1.0921 |
6.0280 |
7.0674 |
6.8455 |
6.2740 |
| C12 |
5.1053 |
4.5188 |
2.8345 |
3.1609 |
3.5239 |
2.5866 |
2.2075 |
1.5210 |
1.0857 |
1.0921 |
1.0921 |
| 5.3729 |
6.2740 |
6.2740 |
5.5824 |
| H13 |
3.1138 |
2.1880 |
3.8415 |
2.7806 |
2.1397 |
2.7989 |
4.4860 |
4.1023 |
5.3787 |
6.0280 |
6.0280 |
5.3729 |
| 1.7613 |
1.7613 |
1.0857 |
| H14 |
2.5547 |
2.1578 |
4.1368 |
3.2853 |
3.5681 |
3.9091 |
5.8140 |
5.2411 |
6.0281 |
6.8455 |
7.0674 |
6.2740 |
1.7613 |
| 1.7572 |
1.0921 |
| H15 |
2.5547 |
2.1578 |
4.1368 |
3.2853 |
3.5681 |
3.9091 |
5.8140 |
5.2411 |
6.0281 |
7.0674 |
6.8455 |
6.2740 |
1.7613 |
1.7572 |
|
1.0921 |
| C16 |
2.2075 |
1.5210 |
3.5239 |
2.5866 |
2.8344 |
3.1609 |
5.1052 |
4.5187 |
5.3729 |
6.2740 |
6.2740 |
5.5824 |
1.0857 |
1.0921 |
1.0921 |
|
Maximum atom distance is 7.0674Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
125.912 |
|
C4 |
C2 |
C16 |
127.832 |
|
C4 |
C6 |
C8 |
125.913 |
|
C6 |
C8 |
C12 |
127.833 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
117.219 |
|
H1 |
C2 |
C16 |
114.949 |
|
C2 |
C4 |
H3 |
117.243 |
|
C2 |
C16 |
H13 |
113.091 |
|
C2 |
C16 |
H14 |
110.254 |
|
C2 |
C16 |
H15 |
110.254 |
|
H3 |
C4 |
C6 |
116.846 |
|
C4 |
C6 |
H5 |
116.845 |
|
H5 |
C6 |
C8 |
117.242 |
|
C6 |
C8 |
H7 |
117.219 |
|
H7 |
C8 |
C12 |
114.948 |
|
C8 |
C12 |
H9 |
113.091 |
|
C8 |
C12 |
H10 |
110.254 |
|
C8 |
C12 |
H11 |
110.254 |
|
H9 |
C12 |
H10 |
107.949 |
|
H9 |
C12 |
H11 |
107.949 |
|
H10 |
C12 |
H11 |
107.128 |
|
H13 |
C16 |
H14 |
107.949 |
|
H13 |
C16 |
H15 |
107.949 |
|
H14 |
C16 |
H15 |
107.128 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.