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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
M06-2X/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3832 |
0.1434 |
0.0000 |
|
-2.3836 |
0.1371 |
0.0000 |
| C2 |
1.1010 |
-0.2202 |
0.0000 |
|
-1.0676 |
0.3478 |
0.0000 |
| C3 |
0.0000 |
0.7405 |
0.0000 |
|
-0.0868 |
-0.7354 |
0.0000 |
| C4 |
-1.3064 |
0.4574 |
0.0000 |
|
1.2437 |
-0.6074 |
0.0000 |
| C5 |
-1.9464 |
-0.8985 |
0.0000 |
|
2.0383 |
0.6641 |
0.0000 |
| H6 |
2.6708 |
1.1901 |
0.0000 |
|
-2.7919 |
-0.8688 |
0.0000 |
| H7 |
3.1824 |
-0.5874 |
0.0000 |
|
-3.0916 |
0.9565 |
0.0000 |
| H8 |
0.8553 |
-1.2774 |
0.0000 |
|
-0.6996 |
1.3689 |
0.0000 |
| H9 |
0.2982 |
1.7862 |
0.0000 |
|
-0.5056 |
-1.7389 |
0.0000 |
| H10 |
-1.9989 |
1.2952 |
0.0000 |
|
1.8332 |
-1.5207 |
0.0000 |
| H11 |
-1.2222 |
-1.7115 |
0.0000 |
|
1.4144 |
1.5564 |
0.0000 |
| H12 |
-2.5875 |
-1.0154 |
0.8783 |
|
2.6887 |
0.7050 |
0.8783 |
| H13 |
-2.5875 |
-1.0154 |
-0.8783 |
|
2.6887 |
0.7050 |
-0.8783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3328 |
2.4569 |
3.7029 |
4.4532 |
1.0855 |
1.0829 |
2.0865 |
2.6545 |
4.5310 |
4.0546 |
5.1791 |
5.1791 |
| C2 |
1.3328 |
|
1.4612 |
2.5009 |
3.1220 |
2.1102 |
2.1135 |
1.0855 |
2.1610 |
3.4505 |
2.7607 |
3.8742 |
3.8742 |
| C3 |
2.4569 |
1.4612 |
|
1.3367 |
2.5445 |
2.7084 |
3.4483 |
2.1917 |
1.0875 |
2.0744 |
2.7397 |
3.2480 |
3.2480 |
| C4 |
3.7029 |
2.5009 |
1.3367 |
|
1.4993 |
4.0441 |
4.6088 |
2.7717 |
2.0834 |
1.0870 |
2.1705 |
2.1405 |
2.1405 |
| C5 |
4.4532 |
3.1220 |
2.5445 |
1.4993 |
| 5.0676 |
5.1382 |
2.8272 |
3.4994 |
2.1943 |
1.0888 |
1.0937 |
1.0937 |
| H6 |
1.0855 |
2.1102 |
2.7084 |
4.0441 |
5.0676 |
| 1.8497 |
3.0635 |
2.4463 |
4.6708 |
4.8554 |
5.7694 |
5.7694 |
| H7 |
1.0829 |
2.1135 |
3.4483 |
4.6088 |
5.1382 |
1.8497 |
| 2.4273 |
3.7353 |
5.5127 |
4.5458 |
5.8521 |
5.8521 |
| H8 |
2.0865 |
1.0855 |
2.1917 |
2.7717 |
2.8272 |
3.0635 |
2.4273 |
| 3.1139 |
3.8425 |
2.1223 |
3.5627 |
3.5627 |
| H9 |
2.6545 |
2.1610 |
1.0875 |
2.0834 |
3.4994 |
2.4463 |
3.7353 |
3.1139 |
| 2.3490 |
3.8139 |
4.1168 |
4.1168 |
| H10 |
4.5310 |
3.4505 |
2.0744 |
1.0870 |
2.1943 |
4.6708 |
5.5127 |
3.8425 |
2.3490 |
| 3.1054 |
2.5410 |
2.5410 |
| H11 |
4.0546 |
2.7607 |
2.7397 |
2.1705 |
1.0888 |
4.8554 |
4.5458 |
2.1223 |
3.8139 |
3.1054 |
| 1.7664 |
1.7664 |
| H12 |
5.1791 |
3.8742 |
3.2480 |
2.1405 |
1.0937 |
5.7694 |
5.8521 |
3.5627 |
4.1168 |
2.5410 |
1.7664 |
| 1.7565 |
| H13 |
5.1791 |
3.8742 |
3.2480 |
2.1405 |
1.0937 |
5.7694 |
5.8521 |
3.5627 |
4.1168 |
2.5410 |
1.7664 |
1.7565 |
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Maximum atom distance is 5.8521Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.066 |
|
C2 |
C3 |
C4 |
126.667 |
|
C3 |
C4 |
C5 |
127.497 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.915 |
|
C2 |
C1 |
H6 |
121.191 |
|
C2 |
C1 |
H7 |
121.732 |
|
C2 |
C3 |
H9 |
115.186 |
|
C3 |
C2 |
H8 |
118.019 |
|
C3 |
C4 |
H10 |
117.346 |
|
C4 |
C3 |
H9 |
118.146 |
|
C4 |
C5 |
H11 |
113.037 |
|
C4 |
C5 |
H12 |
110.297 |
|
C4 |
C5 |
H13 |
110.297 |
|
C5 |
C4 |
H10 |
115.157 |
|
H6 |
C1 |
H7 |
117.078 |
|
H11 |
C5 |
H12 |
108.068 |
|
H11 |
C5 |
H13 |
108.068 |
|
H12 |
C5 |
H13 |
106.845 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.