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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
PBEPBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6805 |
1.8468 |
0.0000 |
|
1.6272 |
-1.1072 |
0.0000 |
| C2 |
0.0000 |
0.7184 |
0.0000 |
|
0.6971 |
-0.1739 |
0.0000 |
| C3 |
0.6798 |
-0.4116 |
0.0000 |
|
-0.2348 |
0.7592 |
0.0000 |
| C4 |
0.0699 |
-1.7945 |
0.0000 |
|
-1.7242 |
0.5021 |
0.0000 |
| H5 |
-0.9761 |
2.3378 |
0.9345 |
|
2.0320 |
-1.5129 |
0.9345 |
| H6 |
-0.9761 |
2.3378 |
-0.9345 |
|
2.0320 |
-1.5129 |
-0.9345 |
| H7 |
1.7778 |
-0.3516 |
0.0000 |
|
0.0891 |
1.8100 |
0.0000 |
| H8 |
-1.0295 |
-1.7478 |
0.0000 |
|
-1.9450 |
-0.5759 |
0.0000 |
| H9 |
0.3945 |
-2.3656 |
-0.8879 |
|
-2.1998 |
0.9553 |
-0.8879 |
| H10 |
0.3945 |
-2.3656 |
0.8879 |
|
-2.1998 |
0.9553 |
0.8879 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3177 |
2.6364 |
3.7178 |
1.0963 |
1.0963 |
3.2979 |
3.6115 |
4.4372 |
4.4372 |
| C2 |
1.3177 |
|
1.3187 |
2.5139 |
2.1091 |
2.1091 |
2.0749 |
2.6725 |
3.2335 |
3.2335 |
| C3 |
2.6364 |
1.3187 |
|
1.5114 |
3.3428 |
3.3428 |
1.0996 |
2.1696 |
2.1652 |
2.1652 |
| C4 |
3.7178 |
2.5139 |
1.5114 |
| 4.3638 |
4.3638 |
2.2358 |
1.1004 |
1.1046 |
1.1046 |
| H5 |
1.0963 |
2.1091 |
3.3428 |
4.3638 |
| 1.8691 |
3.9611 |
4.1914 |
5.2271 |
4.8993 |
| H6 |
1.0963 |
2.1091 |
3.3428 |
4.3638 |
1.8691 |
| 3.9611 |
4.1914 |
4.8993 |
5.2271 |
| H7 |
3.2979 |
2.0749 |
1.0996 |
2.2358 |
3.9611 |
3.9611 |
| 3.1353 |
2.5997 |
2.5997 |
| H8 |
3.6115 |
2.6725 |
2.1696 |
1.1004 |
4.1914 |
4.1914 |
3.1353 |
| 1.7883 |
1.7883 |
| H9 |
4.4372 |
3.2335 |
2.1652 |
1.1046 |
5.2271 |
4.8993 |
2.5997 |
1.7883 |
| 1.7759 |
| H10 |
4.4372 |
3.2335 |
2.1652 |
1.1046 |
4.8993 |
5.2271 |
2.5997 |
1.7883 |
1.7759 |
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Maximum atom distance is 5.2271Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.937 |
|
C2 |
C3 |
C4 |
125.169 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.518 |
|
C2 |
C1 |
H6 |
121.518 |
|
C2 |
C3 |
H7 |
117.904 |
|
C3 |
C4 |
H8 |
111.366 |
|
C3 |
C4 |
H9 |
110.763 |
|
C3 |
C4 |
H10 |
110.763 |
|
C4 |
C3 |
H7 |
116.927 |
|
H5 |
C1 |
H6 |
116.964 |
|
H8 |
C4 |
H9 |
108.398 |
|
H8 |
C4 |
H10 |
108.398 |
|
H9 |
C4 |
H10 |
107.005 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.