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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
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6984 |
1.8081 |
0.0000 |
|
1.5813 |
-1.1210 |
0.0000 |
| C2 |
0.0000 |
0.7118 |
0.0000 |
|
0.6900 |
-0.1747 |
0.0000 |
| C3 |
0.6844 |
-0.3929 |
0.0000 |
|
-0.2129 |
0.7599 |
0.0000 |
| C4 |
0.0835 |
-1.7707 |
0.0000 |
|
-1.6961 |
0.5156 |
0.0000 |
| H5 |
-0.9968 |
2.2834 |
0.9263 |
|
1.9688 |
-1.5269 |
0.9263 |
| H6 |
-0.9968 |
2.2834 |
-0.9263 |
|
1.9688 |
-1.5269 |
-0.9263 |
| H7 |
1.7676 |
-0.3222 |
0.0000 |
|
0.1216 |
1.7926 |
0.0000 |
| H8 |
-1.0036 |
-1.7234 |
0.0000 |
|
-1.9170 |
-0.5498 |
0.0000 |
| H9 |
0.4067 |
-2.3293 |
-0.8798 |
|
-2.1582 |
0.9661 |
-0.8798 |
| H10 |
0.4067 |
-2.3293 |
0.8798 |
|
-2.1582 |
0.9661 |
0.8798 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2999 |
2.5993 |
3.6632 |
1.0830 |
1.0830 |
3.2587 |
3.5446 |
4.3719 |
4.3719 |
| C2 |
1.2999 |
|
1.2995 |
2.4839 |
2.0788 |
2.0788 |
2.0478 |
2.6339 |
3.1918 |
3.1918 |
| C3 |
2.5993 |
1.2995 |
|
1.5032 |
3.2935 |
3.2935 |
1.0855 |
2.1493 |
2.1450 |
2.1450 |
| C4 |
3.6632 |
2.4839 |
1.5032 |
| 4.2966 |
4.2966 |
2.2214 |
1.0881 |
1.0911 |
1.0911 |
| H5 |
1.0830 |
2.0788 |
3.2935 |
4.2966 |
| 1.8526 |
3.9101 |
4.1124 |
5.1487 |
4.8217 |
| H6 |
1.0830 |
2.0788 |
3.2935 |
4.2966 |
1.8526 |
| 3.9101 |
4.1124 |
4.8217 |
5.1487 |
| H7 |
3.2587 |
2.0478 |
1.0855 |
2.2214 |
3.9101 |
3.9101 |
| 3.1053 |
2.5797 |
2.5797 |
| H8 |
3.5446 |
2.6339 |
2.1493 |
1.0881 |
4.1124 |
4.1124 |
3.1053 |
| 1.7692 |
1.7692 |
| H9 |
4.3719 |
3.1918 |
2.1450 |
1.0911 |
5.1487 |
4.8217 |
2.5797 |
1.7692 |
| 1.7597 |
| H10 |
4.3719 |
3.1918 |
2.1450 |
1.0911 |
4.8217 |
5.1487 |
2.5797 |
1.7692 |
1.7597 |
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Maximum atom distance is 5.1487Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.277 |
|
C2 |
C3 |
C4 |
124.658 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.210 |
|
C2 |
C1 |
H6 |
121.210 |
|
C2 |
C3 |
H7 |
118.041 |
|
C3 |
C4 |
H8 |
111.068 |
|
C3 |
C4 |
H9 |
110.537 |
|
C3 |
C4 |
H10 |
110.537 |
|
C4 |
C3 |
H7 |
117.300 |
|
H5 |
C1 |
H6 |
117.579 |
|
H8 |
C4 |
H9 |
108.555 |
|
H8 |
C4 |
H10 |
108.555 |
|
H9 |
C4 |
H10 |
107.483 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.