|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CCHCH3 (1,2-Butadiene)
1A' CS
1910171554
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 INChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6847 |
1.8303 |
0.0000 |
|
1.9420 |
-0.2173 |
0.0000 |
| C2 |
0.0000 |
0.7158 |
0.0000 |
|
0.6942 |
0.1747 |
0.0000 |
| C3 |
0.6811 |
-0.4019 |
0.0000 |
|
-0.5560 |
0.5624 |
0.0000 |
| C4 |
0.0739 |
-1.7853 |
0.0000 |
|
-1.7493 |
-0.3641 |
0.0000 |
| H5 |
-0.9832 |
2.3178 |
0.9268 |
|
2.4876 |
-0.3878 |
0.9268 |
| H6 |
-0.9832 |
2.3178 |
-0.9268 |
|
2.4876 |
-0.3878 |
-0.9268 |
| H7 |
1.7714 |
-0.3453 |
0.0000 |
|
-0.7673 |
1.6335 |
0.0000 |
| H8 |
-1.0186 |
-1.7387 |
0.0000 |
|
-1.4375 |
-1.4122 |
0.0000 |
| H9 |
0.3959 |
-2.3526 |
-0.8828 |
|
-2.3780 |
-0.1903 |
-0.8828 |
| H10 |
0.3959 |
-2.3526 |
0.8828 |
|
-2.3780 |
-0.1903 |
0.8828 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3080 |
2.6169 |
3.6943 |
1.0889 |
1.0889 |
3.2811 |
3.5845 |
4.4094 |
4.4094 |
| C2 |
1.3080 |
|
1.3089 |
2.5022 |
2.0957 |
2.0957 |
2.0649 |
2.6575 |
3.2173 |
3.2173 |
| C3 |
2.6169 |
1.3089 |
|
1.5108 |
3.3205 |
3.3205 |
1.0917 |
2.1625 |
2.1601 |
2.1601 |
| C4 |
3.6943 |
2.5022 |
1.5108 |
| 4.3372 |
4.3372 |
2.2260 |
1.0935 |
1.0977 |
1.0977 |
| H5 |
1.0889 |
2.0957 |
3.3205 |
4.3372 |
| 1.8535 |
3.9420 |
4.1611 |
5.1950 |
4.8699 |
| H6 |
1.0889 |
2.0957 |
3.3205 |
4.3372 |
1.8535 |
| 3.9420 |
4.1611 |
4.8699 |
5.1950 |
| H7 |
3.2811 |
2.0649 |
1.0917 |
2.2260 |
3.9420 |
3.9420 |
| 3.1186 |
2.5885 |
2.5885 |
| H8 |
3.5845 |
2.6575 |
2.1625 |
1.0935 |
4.1611 |
4.1611 |
3.1186 |
| 1.7768 |
1.7768 |
| H9 |
4.4094 |
3.2173 |
2.1601 |
1.0977 |
5.1950 |
4.8699 |
2.5885 |
1.7768 |
| 1.7656 |
| H10 |
4.4094 |
3.2173 |
2.1601 |
1.0977 |
4.8699 |
5.1950 |
2.5885 |
1.7768 |
1.7656 |
|
Maximum atom distance is 5.1950Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.793 |
|
C2 |
C3 |
C4 |
124.941 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.667 |
|
C2 |
C1 |
H6 |
121.667 |
|
C2 |
C3 |
H7 |
118.390 |
|
C3 |
C4 |
H8 |
111.258 |
|
C3 |
C4 |
H9 |
110.812 |
|
C3 |
C4 |
H10 |
110.812 |
|
C4 |
C3 |
H7 |
116.669 |
|
H5 |
C1 |
H6 |
116.667 |
|
H8 |
C4 |
H9 |
108.369 |
|
H8 |
C4 |
H10 |
108.369 |
|
H9 |
C4 |
H10 |
107.077 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.