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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6772 |
0.7557 |
|
0.7557 |
0.0000 |
0.6772 |
| C2 |
0.0000 |
-0.6772 |
0.7557 |
|
0.7557 |
0.0000 |
-0.6772 |
| C3 |
0.0000 |
1.5509 |
-0.4007 |
|
-0.4007 |
0.0000 |
1.5509 |
| C4 |
0.0000 |
-1.5509 |
-0.4007 |
|
-0.4007 |
0.0000 |
-1.5509 |
| C5 |
0.0000 |
2.8907 |
-0.3175 |
|
-0.3175 |
0.0000 |
2.8907 |
| C6 |
0.0000 |
-2.8907 |
-0.3175 |
|
-0.3175 |
0.0000 |
-2.8907 |
| H7 |
0.0000 |
1.1815 |
1.7221 |
|
1.7221 |
0.0000 |
1.1815 |
| H8 |
0.0000 |
-1.1815 |
1.7221 |
|
1.7221 |
0.0000 |
-1.1815 |
| H9 |
0.0000 |
1.0905 |
-1.3874 |
|
-1.3874 |
0.0000 |
1.0905 |
| H10 |
0.0000 |
-1.0905 |
-1.3874 |
|
-1.3874 |
0.0000 |
-1.0905 |
| H11 |
0.0000 |
3.4009 |
0.6437 |
|
0.6437 |
0.0000 |
3.4009 |
| H12 |
0.0000 |
-3.4009 |
0.6437 |
|
0.6437 |
0.0000 |
-3.4009 |
| H13 |
0.0000 |
3.5185 |
-1.2037 |
|
-1.2037 |
0.0000 |
3.5185 |
| H14 |
0.0000 |
-3.5185 |
-1.2037 |
|
-1.2037 |
0.0000 |
-3.5185 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3545 |
1.4494 |
2.5104 |
2.4600 |
3.7259 |
1.0900 |
2.0949 |
2.1826 |
2.7781 |
2.7259 |
4.0796 |
3.4514 |
4.6308 |
| C2 |
1.3545 |
| 2.5104 |
1.4494 |
3.7259 |
2.4600 |
2.0949 |
1.0900 |
2.7781 |
2.1826 |
4.0796 |
2.7259 |
4.6308 |
3.4514 |
| C3 |
1.4494 |
2.5104 |
| 3.1019 |
1.3424 |
4.4424 |
2.1546 |
3.4601 |
1.0888 |
2.8198 |
2.1244 |
5.0607 |
2.1252 |
5.1327 |
| C4 |
2.5104 |
1.4494 |
3.1019 |
| 4.4424 |
1.3424 |
3.4601 |
2.1546 |
2.8198 |
1.0888 |
5.0607 |
2.1244 |
5.1327 |
2.1252 |
| C5 |
2.4600 |
3.7259 |
1.3424 |
4.4424 |
| 5.7814 |
2.6611 |
4.5544 |
2.0941 |
4.1225 |
1.0883 |
6.3646 |
1.0860 |
6.4702 |
| C6 |
3.7259 |
2.4600 |
4.4424 |
1.3424 |
5.7814 |
| 4.5544 |
2.6611 |
4.1225 |
2.0941 |
6.3646 |
1.0883 |
6.4702 |
1.0860 |
| H7 |
1.0900 |
2.0949 |
2.1546 |
3.4601 |
2.6611 |
4.5544 |
| 2.3630 |
3.1107 |
3.8511 |
2.4675 |
4.7075 |
3.7446 |
5.5363 |
| H8 |
2.0949 |
1.0900 |
3.4601 |
2.1546 |
4.5544 |
2.6611 |
2.3630 |
| 3.8511 |
3.1107 |
4.7075 |
2.4675 |
5.5363 |
3.7446 |
| H9 |
2.1826 |
2.7781 |
1.0888 |
2.8198 |
2.0941 |
4.1225 |
3.1107 |
3.8511 |
| 2.1811 |
3.0762 |
4.9293 |
2.4349 |
4.6127 |
| H10 |
2.7781 |
2.1826 |
2.8198 |
1.0888 |
4.1225 |
2.0941 |
3.8511 |
3.1107 |
2.1811 |
| 4.9293 |
3.0762 |
4.6127 |
2.4349 |
| H11 |
2.7259 |
4.0796 |
2.1244 |
5.0607 |
1.0883 |
6.3646 |
2.4675 |
4.7075 |
3.0762 |
4.9293 |
| 6.8017 |
1.8512 |
7.1618 |
| H12 |
4.0796 |
2.7259 |
5.0607 |
2.1244 |
6.3646 |
1.0883 |
4.7075 |
2.4675 |
4.9293 |
3.0762 |
6.8017 |
| 7.1618 |
1.8512 |
| H13 |
3.4514 |
4.6308 |
2.1252 |
5.1327 |
1.0860 |
6.4702 |
3.7446 |
5.5363 |
2.4349 |
4.6127 |
1.8512 |
7.1618 |
| 7.0371 |
| H14 |
4.6308 |
3.4514 |
5.1327 |
2.1252 |
6.4702 |
1.0860 |
5.5363 |
3.7446 |
4.6127 |
2.4349 |
7.1618 |
1.8512 |
7.0371 |
|
Maximum atom distance is 7.1618Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
127.072 |
|
C1 |
C3 |
C5 |
123.521 |
|
C2 |
C1 |
C3 |
127.072 |
|
C2 |
C4 |
C6 |
123.521 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.556 |
|
C1 |
C3 |
H9 |
117.914 |
|
C2 |
C1 |
H7 |
117.556 |
|
C2 |
C4 |
H10 |
117.914 |
|
C3 |
C1 |
H7 |
115.371 |
|
C3 |
C5 |
H11 |
121.505 |
|
C3 |
C5 |
H13 |
121.766 |
|
C4 |
C2 |
H8 |
115.371 |
|
C4 |
C6 |
H12 |
121.505 |
|
C4 |
C6 |
H14 |
121.766 |
|
C5 |
C3 |
H9 |
118.566 |
|
C6 |
C4 |
H10 |
118.566 |
|
H11 |
C5 |
H13 |
116.729 |
|
H12 |
C6 |
H14 |
116.729 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.