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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
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6763 |
1.8322 |
0.0000 |
|
1.6084 |
-1.1079 |
0.0000 |
| C2 |
0.0000 |
0.7136 |
0.0000 |
|
0.6915 |
-0.1763 |
0.0000 |
| C3 |
0.6773 |
-0.4061 |
0.0000 |
|
-0.2262 |
0.7567 |
0.0000 |
| C4 |
0.0686 |
-1.7826 |
0.0000 |
|
-1.7104 |
0.5068 |
0.0000 |
| H5 |
-0.9700 |
2.3186 |
0.9280 |
|
2.0072 |
-1.5126 |
0.9280 |
| H6 |
-0.9700 |
2.3186 |
-0.9280 |
|
2.0072 |
-1.5126 |
-0.9280 |
| H7 |
1.7669 |
-0.3465 |
0.0000 |
|
0.1007 |
1.7978 |
0.0000 |
| H8 |
-1.0225 |
-1.7336 |
0.0000 |
|
-1.9324 |
-0.5627 |
0.0000 |
| H9 |
0.3890 |
-2.3499 |
-0.8819 |
|
-2.1810 |
0.9573 |
-0.8819 |
| H10 |
0.3890 |
-2.3499 |
0.8819 |
|
-2.1810 |
0.9573 |
0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3072 |
2.6158 |
3.6908 |
1.0881 |
1.0881 |
3.2736 |
3.5825 |
4.4048 |
4.4048 |
| C2 |
1.3072 |
|
1.3086 |
2.4971 |
2.0924 |
2.0924 |
2.0605 |
2.6522 |
3.2115 |
3.2115 |
| C3 |
2.6158 |
1.3086 |
|
1.5051 |
3.3165 |
3.3165 |
1.0912 |
2.1568 |
2.1538 |
2.1538 |
| C4 |
3.6908 |
2.4971 |
1.5051 |
| 4.3313 |
4.3313 |
2.2241 |
1.0923 |
1.0964 |
1.0964 |
| H5 |
1.0881 |
2.0924 |
3.3165 |
4.3313 |
| 1.8559 |
3.9312 |
4.1574 |
5.1882 |
4.8625 |
| H6 |
1.0881 |
2.0924 |
3.3165 |
4.3313 |
1.8559 |
| 3.9312 |
4.1574 |
4.8625 |
5.1882 |
| H7 |
3.2736 |
2.0605 |
1.0912 |
2.2241 |
3.9312 |
3.9312 |
| 3.1153 |
2.5865 |
2.5865 |
| H8 |
3.5825 |
2.6522 |
2.1568 |
1.0923 |
4.1574 |
4.1574 |
3.1153 |
| 1.7748 |
1.7748 |
| H9 |
4.4048 |
3.2115 |
2.1538 |
1.0964 |
5.1882 |
4.8625 |
2.5865 |
1.7748 |
| 1.7637 |
| H10 |
4.4048 |
3.2115 |
2.1538 |
1.0964 |
4.8625 |
5.1882 |
2.5865 |
1.7748 |
1.7637 |
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Maximum atom distance is 5.1882Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.987 |
|
C2 |
C3 |
C4 |
124.973 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.479 |
|
C2 |
C1 |
H6 |
121.479 |
|
C2 |
C3 |
H7 |
118.038 |
|
C3 |
C4 |
H8 |
111.281 |
|
C3 |
C4 |
H9 |
110.793 |
|
C3 |
C4 |
H10 |
110.793 |
|
C4 |
C3 |
H7 |
116.989 |
|
H5 |
C1 |
H6 |
117.042 |
|
H8 |
C4 |
H9 |
108.369 |
|
H8 |
C4 |
H10 |
108.369 |
|
H9 |
C4 |
H10 |
107.092 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.