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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 C6H8 ((Z)-hexa-1,3,5-triene)
1A1 C2V
1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5- INChIKey=AFVDZBIIBXWASR-WAYWQWQTSA-N
B3PW91/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6783 |
0.7590 |
|
0.7590 |
0.0000 |
0.6783 |
| C2 |
0.0000 |
-0.6783 |
0.7590 |
|
0.7590 |
0.0000 |
-0.6783 |
| C3 |
0.0000 |
1.5503 |
-0.3998 |
|
-0.3998 |
0.0000 |
1.5503 |
| C4 |
0.0000 |
-1.5503 |
-0.3998 |
|
-0.3998 |
0.0000 |
-1.5503 |
| C5 |
0.0000 |
2.8923 |
-0.3208 |
|
-0.3208 |
0.0000 |
2.8923 |
| C6 |
0.0000 |
-2.8923 |
-0.3208 |
|
-0.3208 |
0.0000 |
-2.8923 |
| H7 |
0.0000 |
1.1844 |
1.7307 |
|
1.7307 |
0.0000 |
1.1844 |
| H8 |
0.0000 |
-1.1844 |
1.7307 |
|
1.7307 |
0.0000 |
-1.1844 |
| H9 |
0.0000 |
1.0848 |
-1.3904 |
|
-1.3904 |
0.0000 |
1.0848 |
| H10 |
0.0000 |
-1.0848 |
-1.3904 |
|
-1.3904 |
0.0000 |
-1.0848 |
| H11 |
0.0000 |
3.4056 |
0.6456 |
|
0.6456 |
0.0000 |
3.4056 |
| H12 |
0.0000 |
-3.4056 |
0.6456 |
|
0.6456 |
0.0000 |
-3.4056 |
| H13 |
0.0000 |
3.5171 |
-1.2162 |
|
-1.2162 |
0.0000 |
3.5171 |
| H14 |
0.0000 |
-3.5171 |
-1.2162 |
|
-1.2162 |
0.0000 |
-3.5171 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3567 |
1.4503 |
2.5119 |
2.4633 |
3.7303 |
1.0955 |
2.1009 |
2.1876 |
2.7801 |
2.7296 |
4.0855 |
3.4583 |
4.6372 |
| C2 |
1.3567 |
| 2.5119 |
1.4503 |
3.7303 |
2.4633 |
2.1009 |
1.0955 |
2.7801 |
2.1876 |
4.0855 |
2.7296 |
4.6372 |
3.4583 |
| C3 |
1.4503 |
2.5119 |
| 3.1006 |
1.3443 |
4.4433 |
2.1617 |
3.4666 |
1.0945 |
2.8152 |
2.1296 |
5.0650 |
2.1295 |
5.1327 |
| C4 |
2.5119 |
1.4503 |
3.1006 |
| 4.4433 |
1.3443 |
3.4666 |
2.1617 |
2.8152 |
1.0945 |
5.0650 |
2.1296 |
5.1327 |
2.1295 |
| C5 |
2.4633 |
3.7303 |
1.3443 |
4.4433 |
| 5.7846 |
2.6694 |
4.5638 |
2.1002 |
4.1184 |
1.0943 |
6.3716 |
1.0918 |
6.4716 |
| C6 |
3.7303 |
2.4633 |
4.4433 |
1.3443 |
5.7846 |
| 4.5638 |
2.6694 |
4.1184 |
2.1002 |
6.3716 |
1.0943 |
6.4716 |
1.0918 |
| H7 |
1.0955 |
2.1009 |
2.1617 |
3.4666 |
2.6694 |
4.5638 |
| 2.3687 |
3.1227 |
3.8588 |
2.4721 |
4.7165 |
3.7584 |
5.5487 |
| H8 |
2.1009 |
1.0955 |
3.4666 |
2.1617 |
4.5638 |
2.6694 |
2.3687 |
| 3.8588 |
3.1227 |
4.7165 |
2.4721 |
5.5487 |
3.7584 |
| H9 |
2.1876 |
2.7801 |
1.0945 |
2.8152 |
2.1002 |
4.1184 |
3.1227 |
3.8588 |
| 2.1696 |
3.0873 |
4.9304 |
2.4385 |
4.6052 |
| H10 |
2.7801 |
2.1876 |
2.8152 |
1.0945 |
4.1184 |
2.1002 |
3.8588 |
3.1227 |
2.1696 |
| 4.9304 |
3.0873 |
4.6052 |
2.4385 |
| H11 |
2.7296 |
4.0855 |
2.1296 |
5.0650 |
1.0943 |
6.3716 |
2.4721 |
4.7165 |
3.0873 |
4.9304 |
| 6.8112 |
1.8652 |
7.1687 |
| H12 |
4.0855 |
2.7296 |
5.0650 |
2.1296 |
6.3716 |
1.0943 |
4.7165 |
2.4721 |
4.9304 |
3.0873 |
6.8112 |
| 7.1687 |
1.8652 |
| H13 |
3.4583 |
4.6372 |
2.1295 |
5.1327 |
1.0918 |
6.4716 |
3.7584 |
5.5487 |
2.4385 |
4.6052 |
1.8652 |
7.1687 |
| 7.0342 |
| H14 |
4.6372 |
3.4583 |
5.1327 |
2.1295 |
6.4716 |
1.0918 |
5.5487 |
3.7584 |
4.6052 |
2.4385 |
7.1687 |
1.8652 |
7.0342 |
|
Maximum atom distance is 7.1687Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
126.959 |
|
C1 |
C3 |
C5 |
123.592 |
|
C2 |
C1 |
C3 |
126.959 |
|
C2 |
C4 |
C6 |
123.592 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.511 |
|
C1 |
C3 |
H9 |
117.872 |
|
C2 |
C1 |
H7 |
117.511 |
|
C2 |
C4 |
H10 |
117.872 |
|
C3 |
C1 |
H7 |
115.530 |
|
C3 |
C5 |
H11 |
121.341 |
|
C3 |
C5 |
H13 |
121.542 |
|
C4 |
C2 |
H8 |
115.530 |
|
C4 |
C6 |
H12 |
121.341 |
|
C4 |
C6 |
H14 |
121.542 |
|
C5 |
C3 |
H9 |
118.536 |
|
C6 |
C4 |
H10 |
118.536 |
|
H11 |
C5 |
H13 |
117.117 |
|
H12 |
C6 |
H14 |
117.117 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.