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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6850 |
1.8182 |
0.0000 |
|
1.9317 |
-0.2085 |
0.0000 |
| C2 |
0.0000 |
0.7072 |
0.0000 |
|
0.6848 |
0.1769 |
0.0000 |
| C3 |
0.6834 |
-0.4031 |
0.0000 |
|
-0.5612 |
0.5608 |
0.0000 |
| C4 |
0.0726 |
-1.7697 |
0.0000 |
|
-1.7317 |
-0.3723 |
0.0000 |
| H5 |
-0.9791 |
2.2926 |
0.9242 |
|
2.4646 |
-0.3746 |
0.9242 |
| H6 |
-0.9791 |
2.2926 |
-0.9242 |
|
2.4646 |
-0.3746 |
-0.9242 |
| H7 |
1.7637 |
-0.3394 |
0.0000 |
|
-0.7697 |
1.6228 |
0.0000 |
| H8 |
-1.0112 |
-1.7065 |
0.0000 |
|
-1.3994 |
-1.4059 |
0.0000 |
| H9 |
0.3899 |
-2.3275 |
-0.8787 |
|
-2.3511 |
-0.2046 |
-0.8787 |
| H10 |
0.3899 |
-2.3275 |
0.8787 |
|
-2.3511 |
-0.2046 |
0.8787 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3052 |
2.6089 |
3.6671 |
1.0797 |
1.0797 |
3.2637 |
3.5398 |
4.3720 |
4.3720 |
| C2 |
1.3052 |
|
1.3037 |
2.4780 |
2.0799 |
2.0799 |
2.0509 |
2.6170 |
3.1834 |
3.1834 |
| C3 |
2.6089 |
1.3037 |
|
1.4969 |
3.2991 |
3.2991 |
1.0822 |
2.1379 |
2.1358 |
2.1358 |
| C4 |
3.6671 |
2.4780 |
1.4969 |
| 4.2968 |
4.2968 |
2.2148 |
1.0857 |
1.0881 |
1.0881 |
| H5 |
1.0797 |
2.0799 |
3.2991 |
4.2968 |
| 1.8484 |
3.9121 |
4.1047 |
5.1449 |
4.8189 |
| H6 |
1.0797 |
2.0799 |
3.2991 |
4.2968 |
1.8484 |
| 3.9121 |
4.1047 |
4.8189 |
5.1449 |
| H7 |
3.2637 |
2.0509 |
1.0822 |
2.2148 |
3.9121 |
3.9121 |
| 3.0934 |
2.5713 |
2.5713 |
| H8 |
3.5398 |
2.6170 |
2.1379 |
1.0857 |
4.1047 |
4.1047 |
3.0934 |
| 1.7666 |
1.7666 |
| H9 |
4.3720 |
3.1834 |
2.1358 |
1.0881 |
5.1449 |
4.8189 |
2.5713 |
1.7666 |
| 1.7574 |
| H10 |
4.3720 |
3.1834 |
2.1358 |
1.0881 |
4.8189 |
5.1449 |
2.5713 |
1.7666 |
1.7574 |
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Maximum atom distance is 5.1449Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.953 |
|
C2 |
C3 |
C4 |
124.310 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
121.129 |
|
C2 |
C1 |
H6 |
121.129 |
|
C2 |
C3 |
H7 |
118.241 |
|
C3 |
C4 |
H8 |
110.741 |
|
C3 |
C4 |
H9 |
110.428 |
|
C3 |
C4 |
H10 |
110.428 |
|
C4 |
C3 |
H7 |
117.449 |
|
H5 |
C1 |
H6 |
117.742 |
|
H8 |
C4 |
H9 |
108.721 |
|
H8 |
C4 |
H10 |
108.721 |
|
H9 |
C4 |
H10 |
107.721 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.