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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
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6926 |
1.8255 |
0.0000 |
|
1.5963 |
-1.1242 |
0.0000 |
| C2 |
0.0000 |
0.7157 |
0.0000 |
|
0.6933 |
-0.1777 |
0.0000 |
| C3 |
0.6837 |
-0.3999 |
0.0000 |
|
-0.2176 |
0.7615 |
0.0000 |
| C4 |
0.0787 |
-1.7828 |
0.0000 |
|
-1.7075 |
0.5189 |
0.0000 |
| H5 |
-0.9929 |
2.3101 |
0.9291 |
|
1.9912 |
-1.5354 |
0.9291 |
| H6 |
-0.9929 |
2.3101 |
-0.9291 |
|
1.9912 |
-1.5354 |
-0.9291 |
| H7 |
1.7748 |
-0.3382 |
0.0000 |
|
0.1131 |
1.8032 |
0.0000 |
| H8 |
-1.0141 |
-1.7365 |
0.0000 |
|
-1.9339 |
-0.5511 |
0.0000 |
| H9 |
0.4032 |
-2.3481 |
-0.8837 |
|
-2.1745 |
0.9736 |
-0.8837 |
| H10 |
0.4032 |
-2.3481 |
0.8837 |
|
-2.1745 |
0.9736 |
0.8837 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3081 |
2.6165 |
3.6898 |
1.0901 |
1.0901 |
3.2817 |
3.5765 |
4.4046 |
4.4046 |
| C2 |
1.3081 |
|
1.3084 |
2.4998 |
2.0955 |
2.0955 |
2.0642 |
2.6536 |
3.2141 |
3.2141 |
| C3 |
2.6165 |
1.3084 |
|
1.5095 |
3.3194 |
3.3194 |
1.0929 |
2.1607 |
2.1576 |
2.1576 |
| C4 |
3.6898 |
2.4998 |
1.5095 |
| 4.3318 |
4.3318 |
2.2280 |
1.0937 |
1.0981 |
1.0981 |
| H5 |
1.0901 |
2.0955 |
3.3194 |
4.3318 |
| 1.8582 |
3.9417 |
4.1520 |
5.1899 |
4.8632 |
| H6 |
1.0901 |
2.0955 |
3.3194 |
4.3318 |
1.8582 |
| 3.9417 |
4.1520 |
4.8632 |
5.1899 |
| H7 |
3.2817 |
2.0642 |
1.0929 |
2.2280 |
3.9417 |
3.9417 |
| 3.1198 |
2.5888 |
2.5888 |
| H8 |
3.5765 |
2.6536 |
2.1607 |
1.0937 |
4.1520 |
4.1520 |
3.1198 |
| 1.7787 |
1.7787 |
| H9 |
4.4046 |
3.2141 |
2.1576 |
1.0981 |
5.1899 |
4.8632 |
2.5888 |
1.7787 |
| 1.7674 |
| H10 |
4.4046 |
3.2141 |
2.1576 |
1.0981 |
4.8632 |
5.1899 |
2.5888 |
1.7787 |
1.7674 |
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Maximum atom distance is 5.1899Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.532 |
|
C2 |
C3 |
C4 |
124.874 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.536 |
|
C2 |
C1 |
H6 |
121.536 |
|
C2 |
C3 |
H7 |
118.264 |
|
C3 |
C4 |
H8 |
111.199 |
|
C3 |
C4 |
H9 |
110.684 |
|
C3 |
C4 |
H10 |
110.684 |
|
C4 |
C3 |
H7 |
116.863 |
|
H5 |
C1 |
H6 |
116.927 |
|
H8 |
C4 |
H9 |
108.484 |
|
H8 |
C4 |
H10 |
108.484 |
|
H9 |
C4 |
H10 |
107.177 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.