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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 (1,3-Pentadiene, (Z)-)
1A' CS
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3897 |
0.1464 |
0.0000 |
|
-2.3880 |
0.1721 |
0.0000 |
| C2 |
1.1042 |
-0.2129 |
0.0000 |
|
-1.0661 |
0.3576 |
0.0000 |
| C3 |
0.0000 |
0.7374 |
0.0000 |
|
-0.0979 |
-0.7309 |
0.0000 |
| C4 |
-1.3073 |
0.4525 |
0.0000 |
|
1.2356 |
-0.6220 |
0.0000 |
| C5 |
-1.9532 |
-0.8995 |
0.0000 |
|
2.0553 |
0.6322 |
0.0000 |
| H6 |
2.6889 |
1.1877 |
0.0000 |
|
-2.8228 |
-0.8202 |
0.0000 |
| H7 |
3.1845 |
-0.5868 |
0.0000 |
|
-3.0784 |
1.0043 |
0.0000 |
| H8 |
0.8563 |
-1.2678 |
0.0000 |
|
-0.6804 |
1.3703 |
0.0000 |
| H9 |
0.2944 |
1.7821 |
0.0000 |
|
-0.5283 |
-1.7273 |
0.0000 |
| H10 |
-1.9999 |
1.2880 |
0.0000 |
|
1.8112 |
-1.5421 |
0.0000 |
| H11 |
-1.2339 |
-1.7156 |
0.0000 |
|
1.4507 |
1.5366 |
0.0000 |
| H12 |
-2.5953 |
-1.0153 |
0.8766 |
|
2.7072 |
0.6618 |
0.8766 |
| H13 |
-2.5953 |
-1.0153 |
-0.8766 |
|
2.7072 |
0.6618 |
-0.8766 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3348 |
2.4617 |
3.7096 |
4.4670 |
1.0834 |
1.0813 |
2.0860 |
2.6582 |
4.5356 |
4.0740 |
5.1931 |
5.1931 |
| C2 |
1.3348 |
|
1.4568 |
2.5016 |
3.1335 |
2.1150 |
2.1137 |
1.0836 |
2.1532 |
3.4479 |
2.7793 |
3.8857 |
3.8857 |
| C3 |
2.4617 |
1.4568 |
|
1.3380 |
2.5484 |
2.7263 |
3.4488 |
2.1804 |
1.0854 |
2.0743 |
2.7458 |
3.2521 |
3.2521 |
| C4 |
3.7096 |
2.5016 |
1.3380 |
|
1.4983 |
4.0632 |
4.6104 |
2.7641 |
2.0817 |
1.0853 |
2.1693 |
2.1405 |
2.1405 |
| C5 |
4.4670 |
3.1335 |
2.5484 |
1.4983 |
| 5.0897 |
5.1472 |
2.8335 |
3.4989 |
2.1880 |
1.0879 |
1.0928 |
1.0928 |
| H6 |
1.0834 |
2.1150 |
2.7263 |
4.0632 |
5.0897 |
| 1.8424 |
3.0640 |
2.4672 |
4.6899 |
4.8803 |
5.7918 |
5.7918 |
| H7 |
1.0813 |
2.1137 |
3.4488 |
4.6104 |
5.1472 |
1.8424 |
| 2.4258 |
3.7369 |
5.5130 |
4.5603 |
5.8616 |
5.8616 |
| H8 |
2.0860 |
1.0836 |
2.1804 |
2.7641 |
2.8335 |
3.0640 |
2.4258 |
| 3.1013 |
3.8328 |
2.1375 |
3.5701 |
3.5701 |
| H9 |
2.6582 |
2.1532 |
1.0854 |
2.0817 |
3.4989 |
2.4672 |
3.7369 |
3.1013 |
| 2.3469 |
3.8170 |
4.1163 |
4.1163 |
| H10 |
4.5356 |
3.4479 |
2.0743 |
1.0853 |
2.1880 |
4.6899 |
5.5130 |
3.8328 |
2.3469 |
| 3.0998 |
2.5354 |
2.5354 |
| H11 |
4.0740 |
2.7793 |
2.7458 |
2.1693 |
1.0879 |
4.8803 |
4.5603 |
2.1375 |
3.8170 |
3.0998 |
| 1.7642 |
1.7642 |
| H12 |
5.1931 |
3.8857 |
3.2521 |
2.1405 |
1.0928 |
5.7918 |
5.8616 |
3.5701 |
4.1163 |
2.5354 |
1.7642 |
| 1.7531 |
| H13 |
5.1931 |
3.8857 |
3.2521 |
2.1405 |
1.0928 |
5.7918 |
5.8616 |
3.5701 |
4.1163 |
2.5354 |
1.7642 |
1.7531 |
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Maximum atom distance is 5.8616Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.666 |
|
C2 |
C3 |
C4 |
126.988 |
|
C3 |
C4 |
C5 |
127.832 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.842 |
|
C2 |
C1 |
H6 |
121.648 |
|
C2 |
C1 |
H7 |
121.692 |
|
C2 |
C3 |
H9 |
114.981 |
|
C3 |
C2 |
H8 |
117.491 |
|
C3 |
C4 |
H10 |
117.361 |
|
C4 |
C3 |
H9 |
118.031 |
|
C4 |
C5 |
H11 |
113.070 |
|
C4 |
C5 |
H12 |
110.423 |
|
C4 |
C5 |
H13 |
110.423 |
|
C5 |
C4 |
H10 |
114.807 |
|
H6 |
C1 |
H7 |
116.659 |
|
H11 |
C5 |
H12 |
108.003 |
|
H11 |
C5 |
H13 |
108.003 |
|
H12 |
C5 |
H13 |
106.672 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.