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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
MP2=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6948 |
1.8241 |
0.0000 |
|
1.5936 |
-1.1272 |
0.0000 |
| C2 |
0.0000 |
0.7113 |
0.0000 |
|
0.6889 |
-0.1772 |
0.0000 |
| C3 |
0.6913 |
-0.4043 |
0.0000 |
|
-0.2194 |
0.7702 |
0.0000 |
| C4 |
0.0768 |
-1.7760 |
0.0000 |
|
-1.7010 |
0.5167 |
0.0000 |
| H5 |
-0.9921 |
2.3009 |
0.9234 |
|
1.9813 |
-1.5339 |
0.9234 |
| H6 |
-0.9921 |
2.3009 |
-0.9234 |
|
1.9813 |
-1.5339 |
-0.9234 |
| H7 |
1.7740 |
-0.3411 |
0.0000 |
|
0.1114 |
1.8030 |
0.0000 |
| H8 |
-1.0079 |
-1.7122 |
0.0000 |
|
-1.9092 |
-0.5497 |
0.0000 |
| H9 |
0.3892 |
-2.3393 |
-0.8785 |
|
-2.1687 |
0.9596 |
-0.8785 |
| H10 |
0.3892 |
-2.3393 |
0.8785 |
|
-2.1687 |
0.9596 |
0.8785 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3118 |
2.6243 |
3.6819 |
1.0810 |
1.0810 |
3.2837 |
3.5501 |
4.3910 |
4.3910 |
| C2 |
1.3118 |
|
1.3125 |
2.4886 |
2.0890 |
2.0890 |
2.0627 |
2.6247 |
3.1984 |
3.1984 |
| C3 |
2.6243 |
1.3125 |
|
1.5030 |
3.3174 |
3.3174 |
1.0846 |
2.1442 |
2.1464 |
2.1464 |
| C4 |
3.6819 |
2.4886 |
1.5030 |
| 4.3147 |
4.3147 |
2.2225 |
1.0866 |
1.0894 |
1.0894 |
| H5 |
1.0810 |
2.0890 |
3.3174 |
4.3147 |
| 1.8469 |
3.9350 |
4.1180 |
5.1659 |
4.8417 |
| H6 |
1.0810 |
2.0890 |
3.3174 |
4.3147 |
1.8469 |
| 3.9350 |
4.1180 |
4.8417 |
5.1659 |
| H7 |
3.2837 |
2.0627 |
1.0846 |
2.2225 |
3.9350 |
3.9350 |
| 3.1014 |
2.5850 |
2.5850 |
| H8 |
3.5501 |
2.6247 |
2.1442 |
1.0866 |
4.1180 |
4.1180 |
3.1014 |
| 1.7655 |
1.7655 |
| H9 |
4.3910 |
3.1984 |
2.1464 |
1.0894 |
5.1659 |
4.8417 |
2.5850 |
1.7655 |
| 1.7570 |
| H10 |
4.3910 |
3.1984 |
2.1464 |
1.0894 |
4.8417 |
5.1659 |
2.5850 |
1.7655 |
1.7570 |
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Maximum atom distance is 5.1659Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.803 |
|
C2 |
C3 |
C4 |
124.087 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.322 |
|
C2 |
C1 |
H6 |
121.322 |
|
C2 |
C3 |
H7 |
118.441 |
|
C3 |
C4 |
H8 |
110.760 |
|
C3 |
C4 |
H9 |
110.772 |
|
C3 |
C4 |
H10 |
110.772 |
|
C4 |
C3 |
H7 |
117.472 |
|
H5 |
C1 |
H6 |
117.356 |
|
H8 |
C4 |
H9 |
108.463 |
|
H8 |
C4 |
H10 |
108.463 |
|
H9 |
C4 |
H10 |
107.502 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.