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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4126 |
0.1493 |
0.0000 |
|
-2.4122 |
0.1559 |
-0.0098 |
| C2 |
1.1091 |
-0.2093 |
0.0000 |
|
-1.1096 |
-0.2062 |
-0.0031 |
| C3 |
0.0000 |
0.7494 |
0.0000 |
|
0.0021 |
0.7494 |
-0.0039 |
| C4 |
-1.3252 |
0.4593 |
0.0000 |
|
1.3264 |
0.4556 |
0.0026 |
| C5 |
-1.9642 |
-0.9187 |
0.0000 |
|
1.9617 |
-0.9241 |
0.0122 |
| H6 |
2.7161 |
1.2002 |
0.0000 |
|
-2.7127 |
1.2077 |
-0.0165 |
| H7 |
3.2150 |
-0.5909 |
0.0000 |
|
-3.2166 |
-0.5820 |
-0.0089 |
| H8 |
0.8525 |
-1.2729 |
0.0000 |
|
-0.8561 |
-1.2706 |
0.0035 |
| H9 |
0.2967 |
1.8048 |
0.0000 |
|
-0.2917 |
1.8056 |
-0.0106 |
| H10 |
-2.0339 |
1.2950 |
0.0000 |
|
2.0375 |
1.2893 |
0.0008 |
| H11 |
-1.2191 |
-1.7275 |
0.0000 |
|
1.2143 |
-1.7308 |
0.0136 |
| H12 |
-2.6104 |
-1.0446 |
0.8888 |
|
2.6108 |
-1.0564 |
-0.8735 |
| H13 |
-2.6104 |
-1.0446 |
-0.8888 |
|
2.6041 |
-1.0471 |
0.9040 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3520 |
2.4861 |
3.7506 |
4.5053 |
1.0939 |
1.0916 |
2.1111 |
2.6866 |
4.5918 |
4.0880 |
5.2389 |
5.2389 |
| C2 |
1.3520 |
|
1.4660 |
2.5244 |
3.1541 |
2.1376 |
2.1402 |
1.0942 |
2.1717 |
3.4844 |
2.7794 |
3.9143 |
3.9143 |
| C3 |
2.4861 |
1.4660 |
|
1.3566 |
2.5770 |
2.7532 |
3.4832 |
2.1947 |
1.0963 |
2.1058 |
2.7606 |
3.2898 |
3.2898 |
| C4 |
3.7506 |
2.5244 |
1.3566 |
|
1.5190 |
4.1086 |
4.6600 |
2.7826 |
2.1073 |
1.0958 |
2.1893 |
2.1687 |
2.1687 |
| C5 |
4.5053 |
3.1541 |
2.5770 |
1.5190 |
| 5.1376 |
5.1896 |
2.8390 |
3.5397 |
2.2148 |
1.0997 |
1.1060 |
1.1060 |
| H6 |
1.0939 |
2.1376 |
2.7532 |
4.1086 |
5.1376 |
| 1.8593 |
3.0967 |
2.4938 |
4.7510 |
4.9048 |
5.8481 |
5.8481 |
| H7 |
1.0916 |
2.1402 |
3.4832 |
4.6600 |
5.1896 |
1.8593 |
| 2.4589 |
3.7756 |
5.5774 |
4.5774 |
5.9102 |
5.9102 |
| H8 |
2.1111 |
1.0942 |
2.1947 |
2.7826 |
2.8390 |
3.0967 |
2.4589 |
| 3.1275 |
3.8634 |
2.1209 |
3.5825 |
3.5825 |
| H9 |
2.6866 |
2.1717 |
1.0963 |
2.1073 |
3.5397 |
2.4938 |
3.7756 |
3.1275 |
| 2.3857 |
3.8437 |
4.1665 |
4.1665 |
| H10 |
4.5918 |
3.4844 |
2.1058 |
1.0958 |
2.2148 |
4.7510 |
5.5774 |
3.8634 |
2.3857 |
| 3.1303 |
2.5682 |
2.5682 |
| H11 |
4.0880 |
2.7794 |
2.7606 |
2.1893 |
1.0997 |
4.9048 |
4.5774 |
2.1209 |
3.8437 |
3.1303 |
| 1.7866 |
1.7866 |
| H12 |
5.2389 |
3.9143 |
3.2898 |
2.1687 |
1.1060 |
5.8481 |
5.9102 |
3.5825 |
4.1665 |
2.5682 |
1.7866 |
| 1.7776 |
| H13 |
5.2389 |
3.9143 |
3.2898 |
2.1687 |
1.1060 |
5.8481 |
5.9102 |
3.5825 |
4.1665 |
2.5682 |
1.7866 |
1.7776 |
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Maximum atom distance is 5.9102Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.781 |
|
C2 |
C3 |
C4 |
126.811 |
|
C3 |
C4 |
C5 |
127.229 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.936 |
|
C2 |
C1 |
H6 |
121.485 |
|
C2 |
C1 |
H7 |
121.930 |
|
C2 |
C3 |
H9 |
115.138 |
|
C3 |
C2 |
H8 |
117.282 |
|
C3 |
C4 |
H10 |
117.954 |
|
C4 |
C3 |
H9 |
118.051 |
|
C4 |
C5 |
H11 |
112.464 |
|
C4 |
C5 |
H12 |
110.428 |
|
C4 |
C5 |
H13 |
110.428 |
|
C5 |
C4 |
H10 |
114.817 |
|
H6 |
C1 |
H7 |
116.585 |
|
H11 |
C5 |
H12 |
108.189 |
|
H11 |
C5 |
H13 |
108.189 |
|
H12 |
C5 |
H13 |
106.949 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.