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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2CCHCH3 (1,2-Butadiene)
1A' CS
1910171554
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 INChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N
QCISD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6936 |
1.8250 |
0.0000 |
|
1.5991 |
-1.1200 |
0.0000 |
| C2 |
0.0000 |
0.7132 |
0.0000 |
|
0.6914 |
-0.1749 |
0.0000 |
| C3 |
0.6868 |
-0.4015 |
0.0000 |
|
-0.2208 |
0.7643 |
0.0000 |
| C4 |
0.0777 |
-1.7802 |
0.0000 |
|
-1.7067 |
0.5119 |
0.0000 |
| H5 |
-0.9902 |
2.3017 |
0.9261 |
|
1.9886 |
-1.5244 |
0.9261 |
| H6 |
-0.9902 |
2.3017 |
-0.9261 |
|
1.9886 |
-1.5244 |
-0.9261 |
| H7 |
1.7705 |
-0.3363 |
0.0000 |
|
0.1082 |
1.7989 |
0.0000 |
| H8 |
-1.0101 |
-1.7254 |
0.0000 |
|
-1.9205 |
-0.5561 |
0.0000 |
| H9 |
0.3975 |
-2.3405 |
-0.8809 |
|
-2.1715 |
0.9594 |
-0.8809 |
| H10 |
0.3975 |
-2.3405 |
0.8809 |
|
-2.1715 |
0.9594 |
0.8809 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3104 |
2.6196 |
3.6867 |
1.0830 |
1.0830 |
3.2776 |
3.5645 |
4.3952 |
4.3952 |
| C2 |
1.3104 |
|
1.3093 |
2.4946 |
2.0884 |
2.0884 |
2.0582 |
2.6395 |
3.2030 |
3.2030 |
| C3 |
2.6196 |
1.3093 |
|
1.5073 |
3.3131 |
3.3131 |
1.0857 |
2.1523 |
2.1493 |
2.1493 |
| C4 |
3.6867 |
2.4946 |
1.5073 |
| 4.3196 |
4.3196 |
2.2249 |
1.0891 |
1.0919 |
1.0919 |
| H5 |
1.0830 |
2.0884 |
3.3131 |
4.3196 |
| 1.8521 |
3.9291 |
4.1323 |
5.1711 |
4.8454 |
| H6 |
1.0830 |
2.0884 |
3.3131 |
4.3196 |
1.8521 |
| 3.9291 |
4.1323 |
4.8454 |
5.1711 |
| H7 |
3.2776 |
2.0582 |
1.0857 |
2.2249 |
3.9291 |
3.9291 |
| 3.1083 |
2.5841 |
2.5841 |
| H8 |
3.5645 |
2.6395 |
2.1523 |
1.0891 |
4.1323 |
4.1323 |
3.1083 |
| 1.7707 |
1.7707 |
| H9 |
4.3952 |
3.2030 |
2.1493 |
1.0919 |
5.1711 |
4.8454 |
2.5841 |
1.7707 |
| 1.7618 |
| H10 |
4.3952 |
3.2030 |
2.1493 |
1.0919 |
4.8454 |
5.1711 |
2.5841 |
1.7707 |
1.7618 |
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Maximum atom distance is 5.1711Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.680 |
|
C2 |
C3 |
C4 |
124.525 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.227 |
|
C2 |
C1 |
H6 |
121.227 |
|
C2 |
C3 |
H7 |
118.198 |
|
C3 |
C4 |
H8 |
110.956 |
|
C3 |
C4 |
H9 |
110.551 |
|
C3 |
C4 |
H10 |
110.551 |
|
C4 |
C3 |
H7 |
117.277 |
|
H5 |
C1 |
H6 |
117.546 |
|
H8 |
C4 |
H9 |
108.562 |
|
H8 |
C4 |
H10 |
108.562 |
|
H9 |
C4 |
H10 |
107.559 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.