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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6879 |
1.8277 |
0.0000 |
|
1.6029 |
-1.1155 |
0.0000 |
| C2 |
0.0000 |
0.7140 |
0.0000 |
|
0.6921 |
-0.1753 |
0.0000 |
| C3 |
0.6834 |
-0.4022 |
0.0000 |
|
-0.2221 |
0.7612 |
0.0000 |
| C4 |
0.0748 |
-1.7823 |
0.0000 |
|
-1.7094 |
0.5101 |
0.0000 |
| H5 |
-0.9852 |
2.3072 |
0.9293 |
|
1.9947 |
-1.5215 |
0.9293 |
| H6 |
-0.9852 |
2.3072 |
-0.9293 |
|
1.9947 |
-1.5215 |
-0.9293 |
| H7 |
1.7713 |
-0.3375 |
0.0000 |
|
0.1077 |
1.8000 |
0.0000 |
| H8 |
-1.0164 |
-1.7312 |
0.0000 |
|
-1.9278 |
-0.5603 |
0.0000 |
| H9 |
0.3967 |
-2.3442 |
-0.8832 |
|
-2.1751 |
0.9601 |
-0.8832 |
| H10 |
0.3967 |
-2.3442 |
0.8832 |
|
-2.1751 |
0.9601 |
0.8832 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3090 |
2.6178 |
3.6897 |
1.0872 |
1.0872 |
3.2765 |
3.5741 |
4.4002 |
4.4002 |
| C2 |
1.3090 |
|
1.3087 |
2.4974 |
2.0911 |
2.0911 |
2.0599 |
2.6480 |
3.2078 |
3.2078 |
| C3 |
2.6178 |
1.3087 |
|
1.5084 |
3.3149 |
3.3149 |
1.0899 |
2.1577 |
2.1526 |
2.1526 |
| C4 |
3.6897 |
2.4974 |
1.5084 |
| 4.3257 |
4.3257 |
2.2284 |
1.0924 |
1.0952 |
1.0952 |
| H5 |
1.0872 |
2.0911 |
3.3149 |
4.3257 |
| 1.8586 |
3.9315 |
4.1441 |
5.1799 |
4.8526 |
| H6 |
1.0872 |
2.0911 |
3.3149 |
4.3257 |
1.8586 |
| 3.9315 |
4.1441 |
4.8526 |
5.1799 |
| H7 |
3.2765 |
2.0599 |
1.0899 |
2.2284 |
3.9315 |
3.9315 |
| 3.1167 |
2.5878 |
2.5878 |
| H8 |
3.5741 |
2.6480 |
2.1577 |
1.0924 |
4.1441 |
4.1441 |
3.1167 |
| 1.7756 |
1.7756 |
| H9 |
4.4002 |
3.2078 |
2.1526 |
1.0952 |
5.1799 |
4.8526 |
2.5878 |
1.7756 |
| 1.7664 |
| H10 |
4.4002 |
3.2078 |
2.1526 |
1.0952 |
4.8526 |
5.1799 |
2.5878 |
1.7756 |
1.7664 |
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Maximum atom distance is 5.1799Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.778 |
|
C2 |
C3 |
C4 |
124.727 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.263 |
|
C2 |
C1 |
H6 |
121.263 |
|
C2 |
C3 |
H7 |
118.072 |
|
C3 |
C4 |
H8 |
111.113 |
|
C3 |
C4 |
H9 |
110.540 |
|
C3 |
C4 |
H10 |
110.540 |
|
C4 |
C3 |
H7 |
117.200 |
|
H5 |
C1 |
H6 |
117.473 |
|
H8 |
C4 |
H9 |
108.518 |
|
H8 |
C4 |
H10 |
108.518 |
|
H9 |
C4 |
H10 |
107.503 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.