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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 CH2CHCHCH2 (1,3-Butadiene)
1Ag C2H
1910171554
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 INChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3262 |
0.6497 |
0.0000 |
|
0.6824 |
-0.2506 |
0.0000 |
| C2 |
0.3262 |
-0.6497 |
0.0000 |
|
-0.6824 |
0.2506 |
0.0000 |
| C3 |
0.3262 |
1.8277 |
0.0000 |
|
1.7791 |
0.5310 |
0.0000 |
| C4 |
-0.3262 |
-1.8277 |
0.0000 |
|
-1.7791 |
-0.5310 |
0.0000 |
| H5 |
-1.4233 |
0.6427 |
0.0000 |
|
0.7996 |
-1.3414 |
0.0000 |
| H6 |
1.4233 |
-0.6427 |
0.0000 |
|
-0.7996 |
1.3414 |
0.0000 |
| H7 |
-0.2076 |
2.7795 |
0.0000 |
|
2.7852 |
0.1083 |
0.0000 |
| H8 |
1.4192 |
1.8709 |
0.0000 |
|
1.6983 |
1.6218 |
0.0000 |
| H9 |
0.2076 |
-2.7795 |
0.0000 |
|
-2.7852 |
-0.1083 |
0.0000 |
| H10 |
-1.4192 |
-1.8709 |
0.0000 |
|
-1.6983 |
-1.6218 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4539 |
1.3467 |
2.4774 |
1.0971 |
2.1750 |
2.1332 |
2.1302 |
3.4705 |
2.7474 |
| C2 |
1.4539 |
| 2.4774 |
1.3467 |
2.1750 |
1.0971 |
3.4705 |
2.7474 |
2.1332 |
2.1302 |
| C3 |
1.3467 |
2.4774 |
| 3.7132 |
2.1131 |
2.7030 |
1.0913 |
1.0938 |
4.6088 |
4.0898 |
| C4 |
2.4774 |
1.3467 |
3.7132 |
| 2.7030 |
2.1131 |
4.6088 |
4.0898 |
1.0913 |
1.0938 |
| H5 |
1.0971 |
2.1750 |
2.1131 |
2.7030 |
| 3.1232 |
2.4584 |
3.0965 |
3.7909 |
2.5136 |
| H6 |
2.1750 |
1.0971 |
2.7030 |
2.1131 |
3.1232 |
| 3.7909 |
2.5136 |
2.4584 |
3.0965 |
| H7 |
2.1332 |
3.4705 |
1.0913 |
4.6088 |
2.4584 |
3.7909 |
| 1.8634 |
5.5745 |
4.8057 |
| H8 |
2.1302 |
2.7474 |
1.0938 |
4.0898 |
3.0965 |
2.5136 |
1.8634 |
| 4.8057 |
4.6966 |
| H9 |
3.4705 |
2.1332 |
4.6088 |
1.0913 |
3.7909 |
2.4584 |
5.5745 |
4.8057 |
| 1.8634 |
| H10 |
2.7474 |
2.1302 |
4.0898 |
1.0938 |
2.5136 |
3.0965 |
4.8057 |
4.6966 |
1.8634 |
|
Maximum atom distance is 5.5745Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.360 |
|
C2 |
C1 |
C3 |
124.360 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.296 |
|
C1 |
C3 |
H7 |
121.734 |
|
C1 |
C3 |
H8 |
121.242 |
|
C2 |
C1 |
H5 |
116.296 |
|
C2 |
C4 |
H9 |
121.734 |
|
C2 |
C4 |
H10 |
121.242 |
|
C3 |
C1 |
H5 |
119.345 |
|
C4 |
C2 |
H6 |
119.345 |
|
H7 |
C3 |
H8 |
117.024 |
|
H9 |
C4 |
H10 |
117.024 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.