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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
BLYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6885 |
1.8504 |
0.0000 |
|
1.6281 |
-1.1168 |
0.0000 |
| C2 |
0.0000 |
0.7221 |
0.0000 |
|
0.7006 |
-0.1752 |
0.0000 |
| C3 |
0.6833 |
-0.4087 |
0.0000 |
|
-0.2307 |
0.7620 |
0.0000 |
| C4 |
0.0740 |
-1.8023 |
0.0000 |
|
-1.7305 |
0.5090 |
0.0000 |
| H5 |
-0.9872 |
2.3430 |
0.9362 |
|
2.0336 |
-1.5260 |
0.9362 |
| H6 |
-0.9872 |
2.3430 |
-0.9362 |
|
2.0336 |
-1.5260 |
-0.9362 |
| H7 |
1.7844 |
-0.3522 |
0.0000 |
|
0.0911 |
1.8165 |
0.0000 |
| H8 |
-1.0286 |
-1.7576 |
0.0000 |
|
-1.9546 |
-0.5716 |
0.0000 |
| H9 |
0.4028 |
-2.3725 |
-0.8910 |
|
-2.2040 |
0.9662 |
-0.8910 |
| H10 |
0.4028 |
-2.3725 |
0.8910 |
|
-2.2040 |
0.9662 |
0.8910 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3217 |
2.6430 |
3.7314 |
1.0993 |
1.0993 |
3.3116 |
3.6239 |
4.4517 |
4.4517 |
| C2 |
1.3217 |
|
1.3212 |
2.5255 |
2.1162 |
2.1162 |
2.0828 |
2.6846 |
3.2454 |
3.2454 |
| C3 |
2.6430 |
1.3212 |
|
1.5210 |
3.3524 |
3.3524 |
1.1025 |
2.1795 |
2.1747 |
2.1747 |
| C4 |
3.7314 |
2.5255 |
1.5210 |
| 4.3802 |
4.3802 |
2.2423 |
1.1035 |
1.1078 |
1.1078 |
| H5 |
1.0993 |
2.1162 |
3.3524 |
4.3802 |
| 1.8725 |
3.9777 |
4.2063 |
5.2447 |
4.9163 |
| H6 |
1.0993 |
2.1162 |
3.3524 |
4.3802 |
1.8725 |
| 3.9777 |
4.2063 |
4.9163 |
5.2447 |
| H7 |
3.3116 |
2.0828 |
1.1025 |
2.2423 |
3.9777 |
3.9777 |
| 3.1445 |
2.6047 |
2.6047 |
| H8 |
3.6239 |
2.6846 |
2.1795 |
1.1035 |
4.2063 |
4.2063 |
3.1445 |
| 1.7947 |
1.7947 |
| H9 |
4.4517 |
3.2454 |
2.1747 |
1.1078 |
5.2447 |
4.9163 |
2.6047 |
1.7947 |
| 1.7821 |
| H10 |
4.4517 |
3.2454 |
2.1747 |
1.1078 |
4.9163 |
5.2447 |
2.6047 |
1.7947 |
1.7821 |
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Maximum atom distance is 5.2447Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.750 |
|
C2 |
C3 |
C4 |
125.243 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.606 |
|
C2 |
C1 |
H6 |
121.606 |
|
C2 |
C3 |
H7 |
118.208 |
|
C3 |
C4 |
H8 |
111.291 |
|
C3 |
C4 |
H9 |
110.655 |
|
C3 |
C4 |
H10 |
110.655 |
|
C4 |
C3 |
H7 |
116.549 |
|
H5 |
C1 |
H6 |
116.788 |
|
H8 |
C4 |
H9 |
108.506 |
|
H8 |
C4 |
H10 |
108.506 |
|
H9 |
C4 |
H10 |
107.096 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.