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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9803 |
-0.0472 |
-0.0648 |
|
-1.9799 |
-0.0616 |
-0.0629 |
| H2 |
2.0735 |
-0.8182 |
-0.8326 |
|
-2.0684 |
-0.8514 |
-0.8119 |
| H3 |
2.6761 |
0.7559 |
-0.3066 |
|
-2.6810 |
0.7309 |
-0.3236 |
| H4 |
2.3165 |
-0.4970 |
0.8778 |
|
-2.3130 |
-0.4908 |
0.8904 |
| C5 |
0.5759 |
0.4515 |
0.0291 |
|
-0.5788 |
0.4483 |
0.0185 |
| H6 |
0.4120 |
1.4626 |
0.3825 |
|
-0.4214 |
1.4687 |
0.3474 |
| C7 |
-0.5707 |
-0.5061 |
0.0959 |
|
0.5740 |
-0.4999 |
0.1078 |
| H8 |
-0.5564 |
-1.0410 |
1.0561 |
|
0.5634 |
-1.0117 |
1.0806 |
| H9 |
-0.4396 |
-1.2797 |
-0.6671 |
|
0.4477 |
-1.2925 |
-0.6364 |
| C10 |
-1.9284 |
0.1671 |
-0.0819 |
|
1.9273 |
0.1776 |
-0.0866 |
| H11 |
-2.0946 |
0.9175 |
0.6922 |
|
2.0887 |
0.9475 |
0.6691 |
| H12 |
-1.9897 |
0.6663 |
-1.0490 |
|
1.9850 |
0.6538 |
-1.0655 |
| H13 |
-2.7401 |
-0.5582 |
-0.0233 |
|
2.7436 |
-0.5408 |
-0.0109 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0921 |
1.0898 |
1.0972 |
1.4933 |
2.2224 |
2.5969 |
2.9460 |
2.7817 |
3.9146 |
4.2554 |
4.1519 |
4.7481 |
| H2 |
1.0921 |
| 1.7657 |
1.7572 |
2.1442 |
3.0724 |
2.8198 |
3.2455 |
2.5605 |
4.1893 |
4.7656 |
4.3313 |
4.8881 |
| H3 |
1.0898 |
1.7657 |
| 1.7612 |
2.1485 |
2.4699 |
3.5066 |
3.9414 |
3.7391 |
4.6474 |
4.8767 |
4.7253 |
5.5805 |
| H4 |
1.0972 |
1.7572 |
1.7612 |
| 2.1563 |
2.7771 |
2.9912 |
2.9293 |
3.2550 |
4.4024 |
4.6360 |
4.8588 |
5.1365 |
| C5 |
1.4933 |
2.1442 |
2.1485 |
2.1563 |
|
1.0836 |
1.4953 |
2.1364 |
2.1243 |
2.5228 |
2.7907 |
2.7911 |
3.4666 |
| H6 |
2.2224 |
3.0724 |
2.4699 |
2.7771 |
1.0836 |
| 2.2189 |
2.7676 |
3.0573 |
2.7151 |
2.5838 |
2.9071 |
3.7662 |
| C7 |
2.5969 |
2.8198 |
3.5066 |
2.9912 |
1.4953 |
2.2189 |
|
1.0993 |
1.0945 |
1.5259 |
2.1690 |
2.1676 |
2.1733 |
| H8 |
2.9460 |
3.2455 |
3.9414 |
2.9293 |
2.1364 |
2.7676 |
1.0993 |
| 1.7436 |
2.1534 |
2.5168 |
3.0660 |
2.4833 |
| H9 |
2.7817 |
2.5605 |
3.7391 |
3.2550 |
2.1243 |
3.0573 |
1.0945 |
1.7436 |
| 2.1570 |
3.0683 |
2.5170 |
2.4954 |
| C10 |
3.9146 |
4.1893 |
4.6474 |
4.4024 |
2.5228 |
2.7151 |
1.5259 |
2.1534 |
2.1570 |
|
1.0908 |
1.0901 |
1.0901 |
| H11 |
4.2554 |
4.7656 |
4.8767 |
4.6360 |
2.7907 |
2.5838 |
2.1690 |
2.5168 |
3.0683 |
1.0908 |
| 1.7623 |
1.7625 |
| H12 |
4.1519 |
4.3313 |
4.7253 |
4.8588 |
2.7911 |
2.9071 |
2.1676 |
3.0660 |
2.5170 |
1.0901 |
1.7623 |
| 1.7648 |
| H13 |
4.7481 |
4.8881 |
5.5805 |
5.1365 |
3.4666 |
3.7662 |
2.1733 |
2.4833 |
2.4954 |
1.0901 |
1.7625 |
1.7648 |
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Maximum atom distance is 5.5805Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
120.671 |
|
C5 |
C7 |
C10 |
113.238 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.317 |
|
H2 |
C1 |
H3 |
108.044 |
|
H2 |
C1 |
H4 |
106.761 |
|
H2 |
C1 |
C5 |
111.117 |
|
H3 |
C1 |
H4 |
107.286 |
|
H3 |
C1 |
C5 |
111.613 |
|
H4 |
C1 |
C5 |
111.782 |
|
C5 |
C7 |
H8 |
109.916 |
|
C5 |
C7 |
H9 |
109.246 |
|
H6 |
C5 |
C7 |
117.841 |
|
C7 |
C10 |
H11 |
110.878 |
|
C7 |
C10 |
H12 |
110.816 |
|
C7 |
C10 |
H13 |
111.265 |
|
H8 |
C7 |
H9 |
105.279 |
|
H8 |
C7 |
C10 |
109.149 |
|
H9 |
C7 |
C10 |
109.707 |
|
H11 |
C10 |
H12 |
107.817 |
|
H11 |
C10 |
H13 |
107.832 |
|
H12 |
C10 |
H13 |
108.093 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.