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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 CH3CHCH2CH3 (2-Butyl radical)
1A C1
1910171554
InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3 INChIKey=ULOIAOPTGWSNHU-UHFFFAOYSA-N
MP2/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9768 |
-0.0448 |
-0.0734 |
|
1.9765 |
-0.0555 |
-0.0745 |
| H2 |
2.0573 |
-0.8249 |
-0.8387 |
|
2.0521 |
-0.8108 |
-0.8648 |
| H3 |
2.6648 |
0.7630 |
-0.3373 |
|
2.6699 |
0.7558 |
-0.3119 |
| H4 |
2.3426 |
-0.4879 |
0.8665 |
|
2.3390 |
-0.5313 |
0.8505 |
| C5 |
0.5752 |
0.4458 |
0.0467 |
|
0.5782 |
0.4403 |
0.0613 |
| H6 |
0.4103 |
1.4607 |
0.3983 |
|
0.4198 |
1.4442 |
0.4456 |
| C7 |
-0.5705 |
-0.5070 |
0.1044 |
|
-0.5739 |
-0.5063 |
0.0878 |
| H8 |
-0.5731 |
-1.0434 |
1.0694 |
|
-0.5804 |
-1.0738 |
1.0349 |
| H9 |
-0.4326 |
-1.2863 |
-0.6575 |
|
-0.4408 |
-1.2614 |
-0.6990 |
| C10 |
-1.9250 |
0.1699 |
-0.0912 |
|
-1.9238 |
0.1855 |
-0.0859 |
| H11 |
-2.0934 |
0.9289 |
0.6786 |
|
-2.0875 |
0.9202 |
0.7081 |
| H12 |
-1.9748 |
0.6623 |
-1.0660 |
|
-1.9700 |
0.7097 |
-1.0442 |
| H13 |
-2.7404 |
-0.5563 |
-0.0325 |
|
-2.7440 |
-0.5367 |
-0.0510 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0958 |
1.0934 |
1.1016 |
1.4898 |
2.2232 |
2.5950 |
2.9674 |
2.7726 |
3.9077 |
4.2521 |
4.1353 |
4.7450 |
| H2 |
1.0958 |
| 1.7725 |
1.7614 |
2.1436 |
3.0768 |
2.8100 |
3.2570 |
2.5387 |
4.1721 |
4.7546 |
4.3036 |
4.8724 |
| H3 |
1.0934 |
1.7725 |
| 1.7656 |
2.1481 |
2.4720 |
3.5036 |
3.9656 |
3.7277 |
4.6345 |
4.8683 |
4.6976 |
5.5722 |
| H4 |
1.1016 |
1.7614 |
1.7656 |
| 2.1604 |
2.7838 |
3.0112 |
2.9751 |
3.2652 |
4.4229 |
4.6605 |
4.8680 |
5.1624 |
| C5 |
1.4898 |
2.1436 |
2.1481 |
2.1604 |
|
1.0866 |
1.4913 |
2.1407 |
2.1241 |
2.5192 |
2.7847 |
2.7907 |
3.4647 |
| H6 |
2.2232 |
3.0768 |
2.4720 |
2.7838 |
1.0866 |
| 2.2181 |
2.7727 |
3.0612 |
2.7128 |
2.5749 |
2.9104 |
3.7657 |
| C7 |
2.5950 |
2.8100 |
3.5036 |
3.0112 |
1.4913 |
2.2181 |
|
1.1041 |
1.0986 |
1.5267 |
2.1704 |
2.1701 |
2.1748 |
| H8 |
2.9674 |
3.2570 |
3.9656 |
2.9751 |
2.1407 |
2.7727 |
1.1041 |
| 1.7496 |
2.1556 |
2.5207 |
3.0715 |
2.4797 |
| H9 |
2.7726 |
2.5387 |
3.7277 |
3.2652 |
2.1241 |
3.0612 |
1.0986 |
1.7496 |
| 2.1607 |
3.0742 |
2.5185 |
2.5000 |
| C10 |
3.9077 |
4.1721 |
4.6345 |
4.4229 |
2.5192 |
2.7128 |
1.5267 |
2.1556 |
2.1607 |
|
1.0941 |
1.0933 |
1.0935 |
| H11 |
4.2521 |
4.7546 |
4.8683 |
4.6605 |
2.7847 |
2.5749 |
2.1704 |
2.5207 |
3.0742 |
1.0941 |
| 1.7689 |
1.7692 |
| H12 |
4.1353 |
4.3036 |
4.6976 |
4.8680 |
2.7907 |
2.9104 |
2.1701 |
3.0715 |
2.5185 |
1.0933 |
1.7689 |
| 1.7718 |
| H13 |
4.7450 |
4.8724 |
5.5722 |
5.1624 |
3.4647 |
3.7657 |
2.1748 |
2.4797 |
2.5000 |
1.0935 |
1.7692 |
1.7718 |
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Maximum atom distance is 5.5722Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
121.031 |
|
C5 |
C7 |
C10 |
113.165 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.454 |
|
H2 |
C1 |
H3 |
108.130 |
|
H2 |
C1 |
H4 |
106.567 |
|
H2 |
C1 |
C5 |
111.094 |
|
H3 |
C1 |
H4 |
107.104 |
|
H3 |
C1 |
C5 |
111.602 |
|
H4 |
C1 |
C5 |
112.088 |
|
C5 |
C7 |
H8 |
110.248 |
|
C5 |
C7 |
H9 |
109.265 |
|
H6 |
C5 |
C7 |
117.877 |
|
C7 |
C10 |
H11 |
110.734 |
|
C7 |
C10 |
H12 |
110.755 |
|
C7 |
C10 |
H13 |
111.119 |
|
H8 |
C7 |
H9 |
105.177 |
|
H8 |
C7 |
C10 |
108.981 |
|
H9 |
C7 |
C10 |
109.699 |
|
H11 |
C10 |
H12 |
107.931 |
|
H11 |
C10 |
H13 |
107.946 |
|
H12 |
C10 |
H13 |
108.234 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.