|
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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6802 |
1.8329 |
0.0000 |
|
1.6130 |
-1.1047 |
0.0000 |
| C2 |
0.0000 |
0.7135 |
0.0000 |
|
0.6921 |
-0.1732 |
0.0000 |
| C3 |
0.6774 |
-0.4078 |
0.0000 |
|
-0.2312 |
0.7561 |
0.0000 |
| C4 |
0.0711 |
-1.7822 |
0.0000 |
|
-1.7116 |
0.5015 |
0.0000 |
| H5 |
-0.9733 |
2.3178 |
0.9318 |
|
2.0123 |
-1.5068 |
0.9318 |
| H6 |
-0.9733 |
2.3178 |
-0.9318 |
|
2.0123 |
-1.5068 |
-0.9318 |
| H7 |
1.7692 |
-0.3434 |
0.0000 |
|
0.0962 |
1.7997 |
0.0000 |
| H8 |
-1.0227 |
-1.7337 |
0.0000 |
|
-1.9300 |
-0.5714 |
0.0000 |
| H9 |
0.3953 |
-2.3484 |
-0.8843 |
|
-2.1822 |
0.9534 |
-0.8843 |
| H10 |
0.3953 |
-2.3484 |
0.8843 |
|
-2.1822 |
0.9534 |
0.8843 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3099 |
2.6199 |
3.6923 |
1.0906 |
1.0906 |
3.2766 |
3.5830 |
4.4070 |
4.4070 |
| C2 |
1.3099 |
|
1.3100 |
2.4966 |
2.0952 |
2.0952 |
2.0609 |
2.6522 |
3.2114 |
3.2114 |
| C3 |
2.6199 |
1.3100 |
|
1.5021 |
3.3200 |
3.3200 |
1.0938 |
2.1559 |
2.1511 |
2.1511 |
| C4 |
3.6923 |
2.4966 |
1.5021 |
| 4.3323 |
4.3323 |
2.2257 |
1.0949 |
1.0989 |
1.0989 |
| H5 |
1.0906 |
2.0952 |
3.3200 |
4.3323 |
| 1.8636 |
3.9335 |
4.1576 |
5.1908 |
4.8630 |
| H6 |
1.0906 |
2.0952 |
3.3200 |
4.3323 |
1.8636 |
| 3.9335 |
4.1576 |
4.8630 |
5.1908 |
| H7 |
3.2766 |
2.0609 |
1.0938 |
2.2257 |
3.9335 |
3.9335 |
| 3.1189 |
2.5864 |
2.5864 |
| H8 |
3.5830 |
2.6522 |
2.1559 |
1.0949 |
4.1576 |
4.1576 |
3.1189 |
| 1.7806 |
1.7806 |
| H9 |
4.4070 |
3.2114 |
2.1511 |
1.0989 |
5.1908 |
4.8630 |
2.5864 |
1.7806 |
| 1.7686 |
| H10 |
4.4070 |
3.2114 |
2.1511 |
1.0989 |
4.8630 |
5.1908 |
2.5864 |
1.7806 |
1.7686 |
|
Maximum atom distance is 5.1908Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.853 |
|
C2 |
C3 |
C4 |
125.061 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.305 |
|
C2 |
C1 |
H6 |
121.305 |
|
C2 |
C3 |
H7 |
117.761 |
|
C3 |
C4 |
H8 |
111.264 |
|
C3 |
C4 |
H9 |
110.631 |
|
C3 |
C4 |
H10 |
110.631 |
|
C4 |
C3 |
H7 |
117.178 |
|
H5 |
C1 |
H6 |
117.390 |
|
H8 |
C4 |
H9 |
108.512 |
|
H8 |
C4 |
H10 |
108.512 |
|
H9 |
C4 |
H10 |
107.162 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.