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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 C5H8 (1,4-Pentadiene)
1A C2
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N
B3PW91/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6607 |
|
0.6195 |
0.2297 |
0.0000 |
| C2 |
0.0000 |
1.2494 |
-0.1796 |
|
-0.1684 |
-0.0624 |
1.2494 |
| C3 |
0.0000 |
-1.2494 |
-0.1796 |
|
-0.1684 |
-0.0624 |
-1.2494 |
| C4 |
0.9582 |
2.1748 |
-0.1733 |
|
-0.4956 |
0.8382 |
2.1748 |
| C5 |
-0.9582 |
-2.1748 |
-0.1733 |
|
0.1707 |
-0.9586 |
-2.1748 |
| H6 |
-0.8831 |
-0.0083 |
1.3141 |
|
1.5391 |
-0.3710 |
-0.0083 |
| H7 |
0.8831 |
0.0083 |
1.3141 |
|
0.9250 |
1.2849 |
0.0083 |
| H8 |
-0.8565 |
1.3700 |
-0.8434 |
|
-0.4930 |
-1.0963 |
1.3700 |
| H9 |
0.8565 |
-1.3700 |
-0.8434 |
|
-1.0886 |
0.5098 |
-1.3700 |
| H10 |
0.9054 |
3.0556 |
-0.8067 |
|
-1.0712 |
0.5684 |
3.0556 |
| H11 |
-0.9054 |
-3.0556 |
-0.8067 |
|
-0.4415 |
-1.1294 |
-3.0556 |
| H12 |
1.8307 |
2.0867 |
0.4708 |
|
-0.1951 |
1.8802 |
2.0867 |
| H13 |
-1.8307 |
-2.0867 |
0.4708 |
|
1.0780 |
-1.5528 |
-2.0867 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5057 |
1.5057 |
2.5186 |
2.5186 |
1.0985 |
1.0985 |
2.2075 |
2.2075 |
3.5085 |
3.5085 |
2.7824 |
2.7824 |
| C2 |
1.5057 |
| 2.4989 |
1.3321 |
3.5558 |
2.1430 |
2.1334 |
1.0903 |
2.8347 |
2.1155 |
4.4437 |
2.1155 |
3.8606 |
| C3 |
1.5057 |
2.4989 |
| 3.5558 |
1.3321 |
2.1334 |
2.1430 |
2.8347 |
1.0903 |
4.4437 |
2.1155 |
3.8606 |
2.1155 |
| C4 |
2.5186 |
1.3321 |
3.5558 |
| 4.7531 |
3.2200 |
2.6290 |
2.0952 |
3.6090 |
1.0862 |
5.5885 |
1.0880 |
5.1335 |
| C5 |
2.5186 |
3.5558 |
1.3321 |
4.7531 |
| 2.6290 |
3.2200 |
3.6090 |
2.0952 |
5.5885 |
1.0862 |
5.1335 |
1.0880 |
| H6 |
1.0985 |
2.1430 |
2.1334 |
3.2200 |
2.6290 |
| 1.7662 |
2.5603 |
3.0879 |
4.1332 |
3.7127 |
3.5305 |
2.4349 |
| H7 |
1.0985 |
2.1334 |
2.1430 |
2.6290 |
3.2200 |
1.7662 |
| 3.0879 |
2.5603 |
3.7127 |
4.1332 |
2.4349 |
3.5305 |
| H8 |
2.2075 |
1.0903 |
2.8347 |
2.0952 |
3.6090 |
2.5603 |
3.0879 |
| 3.2314 |
2.4387 |
4.4260 |
3.0760 |
3.8242 |
| H9 |
2.2075 |
2.8347 |
1.0903 |
3.6090 |
2.0952 |
3.0879 |
2.5603 |
3.2314 |
| 4.4260 |
2.4387 |
3.8242 |
3.0760 |
| H10 |
3.5085 |
2.1155 |
4.4437 |
1.0862 |
5.5885 |
4.1332 |
3.7127 |
2.4387 |
4.4260 |
| 6.3738 |
1.8512 |
5.9633 |
| H11 |
3.5085 |
4.4437 |
2.1155 |
5.5885 |
1.0862 |
3.7127 |
4.1332 |
4.4260 |
2.4387 |
6.3738 |
| 5.9633 |
1.8512 |
| H12 |
2.7824 |
2.1155 |
3.8606 |
1.0880 |
5.1335 |
3.5305 |
2.4349 |
3.0760 |
3.8242 |
1.8512 |
5.9633 |
| 5.5518 |
| H13 |
2.7824 |
3.8606 |
2.1155 |
5.1335 |
1.0880 |
2.4349 |
3.5305 |
3.8242 |
3.0760 |
5.9633 |
1.8512 |
5.5518 |
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Maximum atom distance is 6.3738Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.015 |
|
C1 |
C3 |
C5 |
125.015 |
|
C2 |
C1 |
C3 |
112.156 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.564 |
|
C1 |
C3 |
H9 |
115.564 |
|
C2 |
C1 |
H6 |
109.766 |
|
C2 |
C1 |
H7 |
109.007 |
|
C2 |
C4 |
H10 |
121.709 |
|
C2 |
C4 |
H12 |
121.559 |
|
C3 |
C1 |
H6 |
109.007 |
|
C3 |
C1 |
H7 |
109.766 |
|
C3 |
C5 |
H11 |
121.709 |
|
C3 |
C5 |
H13 |
121.559 |
|
C4 |
C2 |
H8 |
119.416 |
|
C5 |
C3 |
H9 |
119.416 |
|
H6 |
C1 |
H7 |
107.006 |
|
H10 |
C4 |
H12 |
116.732 |
|
H11 |
C5 |
H13 |
116.732 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.