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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 (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
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.9049 |
-2.6013 |
0.0000 |
|
-2.1091 |
1.7713 |
0.0000 |
| C2 |
1.0810 |
-1.5255 |
0.0000 |
|
-1.7096 |
0.7570 |
0.0000 |
| H3 |
-0.9731 |
-1.2138 |
0.0000 |
|
0.2145 |
1.5408 |
0.0000 |
| C4 |
0.0000 |
-0.7258 |
0.0000 |
|
-0.3716 |
0.6235 |
0.0000 |
| H5 |
0.9731 |
1.2138 |
0.0000 |
|
-0.2145 |
-1.5408 |
0.0000 |
| C6 |
0.0000 |
0.7258 |
0.0000 |
|
0.3716 |
-0.6235 |
0.0000 |
| H7 |
-0.9049 |
2.6013 |
0.0000 |
|
2.1091 |
-1.7713 |
0.0000 |
| C8 |
-1.0810 |
1.5255 |
0.0000 |
|
1.7096 |
-0.7570 |
0.0000 |
| H9 |
-2.6622 |
0.0384 |
0.0000 |
|
2.3065 |
1.3299 |
0.0000 |
| H10 |
-3.0373 |
1.5279 |
0.8793 |
|
3.3913 |
0.2425 |
0.8793 |
| H11 |
-3.0373 |
1.5279 |
-0.8793 |
|
3.3913 |
0.2425 |
-0.8793 |
| C12 |
-2.5199 |
1.1218 |
0.0000 |
|
2.7389 |
0.3265 |
0.0000 |
| H13 |
2.6622 |
-0.0384 |
0.0000 |
|
-2.3065 |
-1.3299 |
0.0000 |
| H14 |
3.0373 |
-1.5279 |
0.8793 |
|
-3.3913 |
-0.2425 |
0.8793 |
| H15 |
3.0373 |
-1.5279 |
-0.8793 |
|
-3.3913 |
-0.2425 |
-0.8793 |
| C16 |
2.5199 |
-1.1218 |
0.0000 |
|
-2.7389 |
-0.3265 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0901 |
2.3350 |
2.0824 |
3.8157 |
3.4480 |
5.5085 |
4.5798 |
4.4376 |
5.7762 |
5.7762 |
5.0588 |
3.1075 |
2.5441 |
2.5441 |
2.1903 |
| C2 |
1.0901 |
| 2.0776 |
1.3447 |
2.7414 |
2.4974 |
4.5798 |
3.7394 |
4.0568 |
5.2016 |
5.2016 |
4.4693 |
2.1706 |
2.1448 |
2.1448 |
1.4944 |
| H3 |
2.3350 |
2.0776 |
|
1.0886 |
3.1114 |
2.1700 |
3.8157 |
2.7414 |
2.1026 |
3.5427 |
3.5427 |
2.8013 |
3.8206 |
4.1176 |
4.1176 |
3.4942 |
| C4 |
2.0824 |
1.3447 |
1.0886 |
| 2.1700 |
1.4517 |
3.4480 |
2.4974 |
2.7697 |
3.8830 |
3.8830 |
3.1247 |
2.7495 |
3.2621 |
3.2621 |
2.5508 |
| H5 |
3.8157 |
2.7414 |
3.1114 |
2.1700 |
|
1.0886 |
2.3350 |
2.0776 |
3.8206 |
4.1176 |
4.1176 |
3.4942 |
2.1026 |
3.5427 |
3.5427 |
2.8013 |
| C6 |
3.4480 |
2.4974 |
2.1700 |
1.4517 |
1.0886 |
| 2.0824 |
1.3447 |
2.7495 |
3.2621 |
3.2621 |
2.5508 |
2.7697 |
3.8830 |
3.8830 |
3.1247 |
| H7 |
5.5085 |
4.5798 |
3.8157 |
3.4480 |
2.3350 |
2.0824 |
|
1.0901 |
3.1075 |
2.5441 |
2.5441 |
2.1903 |
4.4376 |
5.7762 |
5.7762 |
5.0587 |
| C8 |
4.5798 |
3.7394 |
2.7414 |
2.4974 |
2.0776 |
1.3447 |
1.0901 |
| 2.1706 |
2.1448 |
2.1448 |
1.4944 |
4.0568 |
5.2016 |
5.2016 |
4.4693 |
| H9 |
4.4376 |
4.0568 |
2.1026 |
2.7697 |
3.8206 |
2.7495 |
3.1075 |
2.1706 |
| 1.7698 |
1.7698 |
1.0926 |
5.3249 |
5.9758 |
5.9758 |
5.3104 |
| H10 |
5.7762 |
5.2016 |
3.5427 |
3.8830 |
4.1176 |
3.2621 |
2.5441 |
2.1448 |
1.7698 |
| 1.7585 |
1.0981 |
5.9758 |
6.7999 |
7.0236 |
6.2190 |
| H11 |
5.7762 |
5.2016 |
3.5427 |
3.8830 |
4.1176 |
3.2621 |
2.5441 |
2.1448 |
1.7698 |
1.7585 |
|
1.0981 |
5.9758 |
7.0236 |
6.7999 |
6.2190 |
| C12 |
5.0588 |
4.4693 |
2.8013 |
3.1247 |
3.4942 |
2.5508 |
2.1903 |
1.4944 |
1.0926 |
1.0981 |
1.0981 |
| 5.3104 |
6.2190 |
6.2190 |
5.5166 |
| H13 |
3.1075 |
2.1706 |
3.8206 |
2.7495 |
2.1026 |
2.7697 |
4.4376 |
4.0568 |
5.3249 |
5.9758 |
5.9758 |
5.3104 |
| 1.7698 |
1.7698 |
1.0926 |
| H14 |
2.5441 |
2.1448 |
4.1176 |
3.2621 |
3.5427 |
3.8830 |
5.7762 |
5.2016 |
5.9758 |
6.7999 |
7.0236 |
6.2190 |
1.7698 |
| 1.7585 |
1.0981 |
| H15 |
2.5441 |
2.1448 |
4.1176 |
3.2621 |
3.5427 |
3.8830 |
5.7762 |
5.2016 |
5.9758 |
7.0236 |
6.7999 |
6.2190 |
1.7698 |
1.7585 |
|
1.0981 |
| C16 |
2.1903 |
1.4944 |
3.4942 |
2.5508 |
2.8013 |
3.1247 |
5.0587 |
4.4693 |
5.3104 |
6.2190 |
6.2190 |
5.5166 |
1.0926 |
1.0981 |
1.0981 |
|
Maximum atom distance is 7.0236Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
126.492 |
|
C4 |
C2 |
C16 |
127.834 |
|
C4 |
C6 |
C8 |
126.492 |
|
C6 |
C8 |
C12 |
127.835 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
117.196 |
|
H1 |
C2 |
C16 |
114.970 |
|
C2 |
C4 |
H3 |
116.877 |
|
C2 |
C16 |
H13 |
113.156 |
|
C2 |
C16 |
H14 |
110.717 |
|
C2 |
C16 |
H15 |
110.717 |
|
H3 |
C4 |
C6 |
116.631 |
|
C4 |
C6 |
H5 |
116.631 |
|
H5 |
C6 |
C8 |
116.877 |
|
C6 |
C8 |
H7 |
117.196 |
|
H7 |
C8 |
C12 |
114.969 |
|
C8 |
C12 |
H9 |
113.156 |
|
C8 |
C12 |
H10 |
110.716 |
|
C8 |
C12 |
H11 |
110.716 |
|
H9 |
C12 |
H10 |
107.780 |
|
H9 |
C12 |
H11 |
107.780 |
|
H10 |
C12 |
H11 |
106.402 |
|
H13 |
C16 |
H14 |
107.779 |
|
H13 |
C16 |
H15 |
107.779 |
|
H14 |
C16 |
H15 |
106.402 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.