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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
PBEPBEultrafine/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4214 |
0.6477 |
-0.2861 |
|
-0.2177 |
-0.4605 |
0.6477 |
| C2 |
0.4214 |
-0.6477 |
-0.2861 |
|
-0.3476 |
0.3723 |
-0.6477 |
| C3 |
0.4214 |
1.8860 |
-0.3365 |
|
-0.3974 |
0.3645 |
1.8860 |
| C4 |
-0.4214 |
-1.8860 |
-0.3365 |
|
-0.2675 |
-0.4683 |
-1.8860 |
| C5 |
0.4341 |
2.8495 |
0.5888 |
|
0.5149 |
0.5197 |
2.8495 |
| C6 |
-0.4341 |
-2.8495 |
0.5888 |
|
0.6487 |
-0.3381 |
-2.8495 |
| H7 |
-1.0912 |
0.6247 |
-1.1642 |
|
-0.9820 |
-1.2577 |
0.6247 |
| H8 |
-1.0680 |
0.6666 |
0.6046 |
|
0.7621 |
-0.9620 |
0.6666 |
| H9 |
1.0912 |
-0.6247 |
-1.1642 |
|
-1.3185 |
0.8987 |
-0.6247 |
| H10 |
1.0680 |
-0.6666 |
0.6046 |
|
0.4327 |
1.1484 |
-0.6666 |
| H11 |
1.0809 |
1.9801 |
-1.2074 |
|
-1.3596 |
0.8818 |
1.9801 |
| H12 |
-1.0809 |
-1.9801 |
-1.2074 |
|
-1.0263 |
-1.2541 |
-1.9801 |
| H13 |
1.0764 |
3.7256 |
0.4946 |
|
0.3227 |
1.1398 |
3.7256 |
| H14 |
-0.2037 |
2.7964 |
1.4745 |
|
1.4882 |
0.0261 |
2.7964 |
| H15 |
-1.0764 |
-3.7256 |
0.4946 |
|
0.6547 |
-0.9872 |
-3.7256 |
| H16 |
0.2037 |
-2.7964 |
1.4745 |
|
1.4254 |
0.4286 |
-2.7964 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5455 |
1.4987 |
2.5342 |
2.5189 |
3.6050 |
1.1047 |
1.1008 |
2.1629 |
2.1769 |
2.2093 |
2.8617 |
3.5108 |
2.7863 |
4.4905 |
3.9182 |
| C2 |
1.5455 |
| 2.5342 |
1.4987 |
3.6050 |
2.5189 |
2.1629 |
2.1769 |
1.1047 |
1.1008 |
2.8617 |
2.2093 |
4.4905 |
3.9182 |
3.5108 |
2.7863 |
| C3 |
1.4987 |
2.5342 |
| 3.8649 |
1.3359 |
4.9003 |
2.1364 |
2.1426 |
2.7271 |
2.7963 |
1.0965 |
4.2381 |
2.1222 |
2.1211 |
5.8672 |
5.0250 |
| C4 |
2.5342 |
1.4987 |
3.8649 |
| 4.9003 |
1.3359 |
2.7271 |
2.7963 |
2.1364 |
2.1426 |
4.2381 |
1.0965 |
5.8672 |
5.0250 |
2.1222 |
2.1211 |
| C5 |
2.5189 |
3.6050 |
1.3359 |
4.9003 |
| 5.7647 |
3.2171 |
2.6498 |
3.9465 |
3.5728 |
2.0978 |
5.3709 |
1.0904 |
1.0927 |
6.7470 |
5.7195 |
| C6 |
3.6050 |
2.5189 |
4.9003 |
1.3359 |
5.7647 |
| 3.9465 |
3.5728 |
3.2171 |
2.6498 |
5.3709 |
2.0978 |
6.7470 |
5.7195 |
1.0904 |
1.0927 |
| H7 |
1.1047 |
2.1629 |
2.1364 |
2.7271 |
3.2171 |
3.9465 |
| 1.7695 |
2.5147 |
3.0754 |
2.5607 |
2.6051 |
4.1311 |
3.5308 |
4.6558 |
4.5103 |
| H8 |
1.1008 |
2.1769 |
2.1426 |
2.7963 |
2.6498 |
3.5728 |
1.7695 |
| 3.0754 |
2.5178 |
3.1026 |
3.2076 |
3.7374 |
2.4576 |
4.3935 |
3.7902 |
| H9 |
2.1629 |
1.1047 |
2.7271 |
2.1364 |
3.9465 |
3.2171 |
2.5147 |
3.0754 |
| 1.7695 |
2.6051 |
2.5607 |
4.6558 |
4.5103 |
4.1311 |
3.5308 |
| H10 |
2.1769 |
1.1008 |
2.7963 |
2.1426 |
3.5728 |
2.6498 |
3.0754 |
2.5178 |
1.7695 |
| 3.2076 |
3.1026 |
4.3935 |
3.7902 |
3.7374 |
2.4576 |
| H11 |
2.2093 |
2.8617 |
1.0965 |
4.2381 |
2.0978 |
5.3709 |
2.5607 |
3.1026 |
2.6051 |
3.2076 |
| 4.5117 |
2.4380 |
3.0836 |
6.3329 |
5.5476 |
| H12 |
2.8617 |
2.2093 |
4.2381 |
1.0965 |
5.3709 |
2.0978 |
2.6051 |
3.2076 |
2.5607 |
3.1026 |
4.5117 |
| 6.3329 |
5.5476 |
2.4380 |
3.0836 |
| H13 |
3.5108 |
4.4905 |
2.1222 |
5.8672 |
1.0904 |
6.7470 |
4.1311 |
3.7374 |
4.6558 |
4.3935 |
2.4380 |
6.3329 |
| 1.8607 |
7.7559 |
6.6526 |
| H14 |
2.7863 |
3.9182 |
2.1211 |
5.0250 |
1.0927 |
5.7195 |
3.5308 |
2.4576 |
4.5103 |
3.7902 |
3.0836 |
5.5476 |
1.8607 |
| 6.6526 |
5.6075 |
| H15 |
4.4905 |
3.5108 |
5.8672 |
2.1222 |
6.7470 |
1.0904 |
4.6558 |
4.3935 |
4.1311 |
3.7374 |
6.3329 |
2.4380 |
7.7559 |
6.6526 |
| 1.8607 |
| H16 |
3.9182 |
2.7863 |
5.0250 |
2.1211 |
5.7195 |
1.0927 |
4.5103 |
3.7902 |
3.5308 |
2.4576 |
5.5476 |
3.0836 |
6.6526 |
5.6075 |
1.8607 |
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Maximum atom distance is 7.7559Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.695 |
|
C1 |
C3 |
C5 |
125.304 |
|
C2 |
C1 |
C3 |
112.695 |
|
C2 |
C4 |
C6 |
125.304 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.249 |
|
C1 |
C2 |
H10 |
109.552 |
|
C1 |
C3 |
H11 |
115.840 |
|
C2 |
C1 |
H7 |
108.249 |
|
C2 |
C1 |
H8 |
109.552 |
|
C2 |
C4 |
H12 |
115.840 |
|
C3 |
C1 |
H7 |
109.361 |
|
C3 |
C1 |
H8 |
110.084 |
|
C3 |
C5 |
H13 |
121.684 |
|
C3 |
C5 |
H14 |
121.386 |
|
C4 |
C2 |
H9 |
109.361 |
|
C4 |
C2 |
H10 |
110.084 |
|
C4 |
C6 |
H15 |
121.684 |
|
C4 |
C6 |
H16 |
121.386 |
|
C5 |
C3 |
H11 |
118.852 |
|
C6 |
C4 |
H12 |
118.852 |
|
H7 |
C1 |
H8 |
106.705 |
|
H9 |
C2 |
H10 |
106.705 |
|
H13 |
C5 |
H14 |
116.930 |
|
H15 |
C6 |
H16 |
116.930 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.