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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
B3LYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3967 |
0.1524 |
0.0000 |
|
-2.3955 |
0.1704 |
0.0000 |
| C2 |
1.1078 |
-0.2075 |
0.0000 |
|
-1.0700 |
0.3542 |
0.0000 |
| C3 |
0.0000 |
0.7367 |
0.0000 |
|
-0.0988 |
-0.7300 |
0.0000 |
| C4 |
-1.3113 |
0.4486 |
0.0000 |
|
1.2393 |
-0.6205 |
0.0000 |
| C5 |
-1.9582 |
-0.9042 |
0.0000 |
|
2.0618 |
0.6334 |
0.0000 |
| H6 |
2.6972 |
1.1966 |
0.0000 |
|
-2.8334 |
-0.8241 |
0.0000 |
| H7 |
3.1946 |
-0.5818 |
0.0000 |
|
-3.0877 |
1.0050 |
0.0000 |
| H8 |
0.8680 |
-1.2680 |
0.0000 |
|
-0.6901 |
1.3730 |
0.0000 |
| H9 |
0.2853 |
1.7877 |
0.0000 |
|
-0.5225 |
-1.7333 |
0.0000 |
| H10 |
-2.0047 |
1.2880 |
0.0000 |
|
1.8138 |
-1.5452 |
0.0000 |
| H11 |
-1.2421 |
-1.7267 |
0.0000 |
|
1.4625 |
1.5445 |
0.0000 |
| H12 |
-2.6042 |
-1.0257 |
0.8771 |
|
2.7182 |
0.6671 |
0.8771 |
| H13 |
-2.6042 |
-1.0257 |
-0.8771 |
|
2.7182 |
0.6671 |
-0.8771 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3382 |
2.4669 |
3.7198 |
4.4812 |
1.0866 |
1.0843 |
2.0867 |
2.6706 |
4.5455 |
4.0953 |
5.2121 |
5.2121 |
| C2 |
1.3382 |
|
1.4556 |
2.5065 |
3.1442 |
2.1208 |
2.1201 |
1.0873 |
2.1581 |
3.4532 |
2.7982 |
3.9010 |
3.9010 |
| C3 |
2.4669 |
1.4556 |
|
1.3425 |
2.5548 |
2.7362 |
3.4560 |
2.1845 |
1.0891 |
2.0791 |
2.7588 |
3.2645 |
3.2645 |
| C4 |
3.7198 |
2.5065 |
1.3425 |
|
1.4996 |
4.0777 |
4.6222 |
2.7742 |
2.0838 |
1.0887 |
2.1764 |
2.1481 |
2.1481 |
| C5 |
4.4812 |
3.1442 |
2.5548 |
1.4996 |
| 5.1075 |
5.1629 |
2.8495 |
3.5042 |
2.1927 |
1.0905 |
1.0961 |
1.0961 |
| H6 |
1.0866 |
2.1208 |
2.7362 |
4.0777 |
5.1075 |
| 1.8466 |
3.0693 |
2.4833 |
4.7028 |
4.9055 |
5.8149 |
5.8149 |
| H7 |
1.0843 |
2.1201 |
3.4560 |
4.6222 |
5.1629 |
1.8466 |
| 2.4257 |
3.7522 |
5.5253 |
4.5821 |
5.8816 |
5.8816 |
| H8 |
2.0867 |
1.0873 |
2.1845 |
2.7742 |
2.8495 |
3.0693 |
2.4257 |
| 3.1108 |
3.8452 |
2.1594 |
3.5894 |
3.5894 |
| H9 |
2.6706 |
2.1581 |
1.0891 |
2.0838 |
3.5042 |
2.4833 |
3.7522 |
3.1108 |
| 2.3439 |
3.8319 |
4.1272 |
4.1272 |
| H10 |
4.5455 |
3.4532 |
2.0791 |
1.0887 |
2.1927 |
4.7028 |
5.5253 |
3.8452 |
2.3439 |
| 3.1096 |
2.5459 |
2.5459 |
| H11 |
4.0953 |
2.7982 |
2.7588 |
2.1764 |
1.0905 |
4.9055 |
4.5821 |
2.1594 |
3.8319 |
3.1096 |
| 1.7652 |
1.7652 |
| H12 |
5.2121 |
3.9010 |
3.2645 |
2.1481 |
1.0961 |
5.8149 |
5.8816 |
3.5894 |
4.1272 |
2.5459 |
1.7652 |
| 1.7542 |
| H13 |
5.2121 |
3.9010 |
3.2645 |
2.1481 |
1.0961 |
5.8149 |
5.8816 |
3.5894 |
4.1272 |
2.5459 |
1.7652 |
1.7542 |
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Maximum atom distance is 5.8816Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.955 |
|
C2 |
C3 |
C4 |
127.171 |
|
C3 |
C4 |
C5 |
127.944 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.347 |
|
C2 |
C1 |
H6 |
121.662 |
|
C2 |
C1 |
H7 |
121.781 |
|
C2 |
C3 |
H9 |
115.255 |
|
C3 |
C2 |
H8 |
117.698 |
|
C3 |
C4 |
H10 |
117.174 |
|
C4 |
C3 |
H9 |
117.574 |
|
C4 |
C5 |
H11 |
113.399 |
|
C4 |
C5 |
H12 |
110.745 |
|
C4 |
C5 |
H13 |
110.745 |
|
C5 |
C4 |
H10 |
114.882 |
|
H6 |
C1 |
H7 |
116.558 |
|
H11 |
C5 |
H12 |
107.665 |
|
H11 |
C5 |
H13 |
107.665 |
|
H12 |
C5 |
H13 |
106.302 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.