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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
B2PLYP/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4231 |
0.6451 |
-0.3045 |
|
-0.2345 |
-0.4655 |
0.6451 |
| C2 |
0.4231 |
-0.6451 |
-0.3045 |
|
-0.3670 |
0.3701 |
-0.6451 |
| C3 |
0.4231 |
1.8849 |
-0.3411 |
|
-0.4031 |
0.3644 |
1.8849 |
| C4 |
-0.4231 |
-1.8849 |
-0.3411 |
|
-0.2706 |
-0.4713 |
-1.8849 |
| C5 |
0.4473 |
2.8200 |
0.6093 |
|
0.5317 |
0.5372 |
2.8200 |
| C6 |
-0.4473 |
-2.8200 |
0.6093 |
|
0.6718 |
-0.3464 |
-2.8200 |
| H7 |
-1.0862 |
0.6292 |
-1.1784 |
|
-0.9938 |
-1.2574 |
0.6292 |
| H8 |
-1.0643 |
0.6572 |
0.5817 |
|
0.7412 |
-0.9600 |
0.6572 |
| H9 |
1.0862 |
-0.6292 |
-1.1784 |
|
-1.3340 |
0.8882 |
-0.6292 |
| H10 |
1.0643 |
-0.6572 |
0.5817 |
|
0.4078 |
1.1423 |
-0.6572 |
| H11 |
1.0668 |
1.9992 |
-1.2116 |
|
-1.3637 |
0.8639 |
1.9992 |
| H12 |
-1.0668 |
-1.9992 |
-1.2116 |
|
-1.0295 |
-1.2434 |
-1.9992 |
| H13 |
1.0867 |
3.6912 |
0.5331 |
|
0.3563 |
1.1568 |
3.6912 |
| H14 |
-0.1772 |
2.7418 |
1.4932 |
|
1.5025 |
0.0589 |
2.7418 |
| H15 |
-1.0867 |
-3.6912 |
0.5331 |
|
0.6967 |
-0.9898 |
-3.6912 |
| H16 |
0.1772 |
-2.7418 |
1.4932 |
|
1.4470 |
0.4089 |
-2.7418 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5429 |
1.5015 |
2.5303 |
2.5145 |
3.5836 |
1.0972 |
1.0940 |
2.1600 |
2.1665 |
2.2082 |
2.8686 |
3.5014 |
2.7729 |
4.4660 |
3.8812 |
| C2 |
1.5429 |
| 2.5303 |
1.5015 |
3.5836 |
2.5145 |
2.1600 |
2.1665 |
1.0972 |
1.0940 |
2.8686 |
2.2082 |
4.4660 |
3.8812 |
3.5014 |
2.7729 |
| C3 |
1.5015 |
2.5303 |
| 3.8636 |
1.3334 |
4.8782 |
2.1345 |
2.1380 |
2.7316 |
2.7794 |
1.0887 |
4.2501 |
2.1135 |
2.1117 |
5.8426 |
4.9832 |
| C4 |
2.5303 |
1.5015 |
3.8636 |
| 4.8782 |
1.3334 |
2.7316 |
2.7794 |
2.1345 |
2.1380 |
4.2501 |
1.0887 |
5.8426 |
4.9832 |
2.1135 |
2.1117 |
| C5 |
2.5145 |
3.5836 |
1.3334 |
4.8782 |
| 5.7105 |
3.2167 |
2.6388 |
3.9371 |
3.5316 |
2.0912 |
5.3696 |
1.0833 |
1.0851 |
6.6898 |
5.6381 |
| C6 |
3.5836 |
2.5145 |
4.8782 |
1.3334 |
5.7105 |
| 3.9371 |
3.5316 |
3.2167 |
2.6388 |
5.3696 |
2.0912 |
6.6898 |
5.6381 |
1.0833 |
1.0851 |
| H7 |
1.0972 |
2.1600 |
2.1345 |
2.7316 |
3.2167 |
3.9371 |
| 1.7605 |
2.5106 |
3.0623 |
2.5522 |
2.6286 |
4.1263 |
3.5253 |
4.6470 |
4.4830 |
| H8 |
1.0940 |
2.1665 |
2.1380 |
2.7794 |
2.6388 |
3.5316 |
1.7605 |
| 3.0623 |
2.5017 |
3.0917 |
3.2050 |
3.7194 |
2.4420 |
4.3487 |
3.7317 |
| H9 |
2.1600 |
1.0972 |
2.7316 |
2.1345 |
3.9371 |
3.2167 |
2.5106 |
3.0623 |
| 1.7605 |
2.6286 |
2.5522 |
4.6470 |
4.4830 |
4.1263 |
3.5253 |
| H10 |
2.1665 |
1.0940 |
2.7794 |
2.1380 |
3.5316 |
2.6388 |
3.0623 |
2.5017 |
1.7605 |
| 3.2050 |
3.0917 |
4.3487 |
3.7317 |
3.7194 |
2.4420 |
| H11 |
2.2082 |
2.8686 |
1.0887 |
4.2501 |
2.0912 |
5.3696 |
2.5522 |
3.0917 |
2.6286 |
3.2050 |
| 4.5320 |
2.4305 |
3.0684 |
6.3294 |
5.5303 |
| H12 |
2.8686 |
2.2082 |
4.2501 |
1.0887 |
5.3696 |
2.0912 |
2.6286 |
3.2050 |
2.5522 |
3.0917 |
4.5320 |
| 6.3294 |
5.5303 |
2.4305 |
3.0684 |
| H13 |
3.5014 |
4.4660 |
2.1135 |
5.8426 |
1.0833 |
6.6898 |
4.1263 |
3.7194 |
4.6470 |
4.3487 |
2.4305 |
6.3294 |
| 1.8495 |
7.6956 |
6.5675 |
| H14 |
2.7729 |
3.8812 |
2.1117 |
4.9832 |
1.0851 |
5.6381 |
3.5253 |
2.4420 |
4.4830 |
3.7317 |
3.0684 |
5.5303 |
1.8495 |
| 6.5675 |
5.4951 |
| H15 |
4.4660 |
3.5014 |
5.8426 |
2.1135 |
6.6898 |
1.0833 |
4.6470 |
4.3487 |
4.1263 |
3.7194 |
6.3294 |
2.4305 |
7.6956 |
6.5675 |
| 1.8495 |
| H16 |
3.8812 |
2.7729 |
4.9832 |
2.1117 |
5.6381 |
1.0851 |
4.4830 |
3.7317 |
3.5253 |
2.4420 |
5.5303 |
3.0684 |
6.5675 |
5.4951 |
1.8495 |
|
Maximum atom distance is 7.6956Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.423 |
|
C1 |
C3 |
C5 |
124.887 |
|
C2 |
C1 |
C3 |
112.423 |
|
C2 |
C4 |
C6 |
124.887 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.624 |
|
C1 |
C2 |
H10 |
109.313 |
|
C1 |
C3 |
H11 |
116.059 |
|
C2 |
C1 |
H7 |
108.624 |
|
C2 |
C1 |
H8 |
109.313 |
|
C2 |
C4 |
H12 |
116.059 |
|
C3 |
C1 |
H7 |
109.464 |
|
C3 |
C1 |
H8 |
109.930 |
|
C3 |
C5 |
H13 |
121.639 |
|
C3 |
C5 |
H14 |
121.305 |
|
C4 |
C2 |
H9 |
109.464 |
|
C4 |
C2 |
H10 |
109.930 |
|
C4 |
C6 |
H15 |
121.639 |
|
C4 |
C6 |
H16 |
121.305 |
|
C5 |
C3 |
H11 |
119.047 |
|
C6 |
C4 |
H12 |
119.047 |
|
H7 |
C1 |
H8 |
106.927 |
|
H9 |
C2 |
H10 |
106.927 |
|
H13 |
C5 |
H14 |
117.056 |
|
H15 |
C6 |
H16 |
117.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.