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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
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9858 |
-0.0420 |
-0.0796 |
|
-1.9856 |
-0.0526 |
-0.0805 |
| H2 |
2.0656 |
-0.8301 |
-0.8399 |
|
-2.0604 |
-0.8177 |
-0.8645 |
| H3 |
2.6689 |
0.7678 |
-0.3562 |
|
-2.6740 |
0.7607 |
-0.3321 |
| H4 |
2.3734 |
-0.4792 |
0.8579 |
|
-2.3699 |
-0.5208 |
0.8434 |
| C5 |
0.5799 |
0.4408 |
0.0622 |
|
-0.5828 |
0.4348 |
0.0757 |
| H6 |
0.4128 |
1.4639 |
0.3948 |
|
-0.4223 |
1.4485 |
0.4393 |
| C7 |
-0.5746 |
-0.5089 |
0.1072 |
|
0.5779 |
-0.5081 |
0.0916 |
| H8 |
-0.5884 |
-1.0478 |
1.0737 |
|
0.5957 |
-1.0762 |
1.0411 |
| H9 |
-0.4339 |
-1.2949 |
-0.6497 |
|
0.4422 |
-1.2716 |
-0.6890 |
| C10 |
-1.9339 |
0.1721 |
-0.0963 |
|
1.9327 |
0.1877 |
-0.0914 |
| H11 |
-2.1071 |
0.9350 |
0.6710 |
|
2.1012 |
0.9280 |
0.6988 |
| H12 |
-1.9820 |
0.6654 |
-1.0727 |
|
1.9771 |
0.7108 |
-1.0523 |
| H13 |
-2.7531 |
-0.5517 |
-0.0396 |
|
2.7567 |
-0.5321 |
-0.0570 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0980 |
1.0949 |
1.1047 |
1.4933 |
2.2288 |
2.6093 |
2.9947 |
2.7839 |
3.9256 |
4.2744 |
4.1509 |
4.7665 |
| H2 |
1.0980 |
| 1.7752 |
1.7608 |
2.1532 |
3.0853 |
2.8232 |
3.2791 |
2.5495 |
4.1897 |
4.7760 |
4.3213 |
4.8927 |
| H3 |
1.0949 |
1.7752 |
| 1.7654 |
2.1554 |
2.4776 |
3.5163 |
3.9938 |
3.7374 |
4.6484 |
4.8880 |
4.7068 |
5.5892 |
| H4 |
1.1047 |
1.7608 |
1.7654 |
| 2.1671 |
2.7990 |
3.0422 |
3.0236 |
3.2893 |
4.4595 |
4.7021 |
4.8996 |
5.2050 |
| C5 |
1.4933 |
2.1532 |
2.1554 |
2.1671 |
|
1.0888 |
1.4956 |
2.1457 |
2.1324 |
2.5331 |
2.7991 |
2.8110 |
3.4792 |
| H6 |
2.2288 |
3.0853 |
2.4776 |
2.7990 |
1.0888 |
| 2.2248 |
2.7879 |
3.0691 |
2.7234 |
2.5896 |
2.9200 |
3.7782 |
| C7 |
2.6093 |
2.8232 |
3.5163 |
3.0422 |
1.4956 |
2.2248 |
|
1.1066 |
1.1003 |
1.5339 |
2.1798 |
2.1799 |
2.1839 |
| H8 |
2.9947 |
3.2791 |
3.9938 |
3.0236 |
2.1457 |
2.7879 |
1.1066 |
| 1.7478 |
2.1604 |
2.5299 |
3.0796 |
2.4843 |
| H9 |
2.7839 |
2.5495 |
3.7374 |
3.2893 |
2.1324 |
3.0691 |
1.1003 |
1.7478 |
| 2.1699 |
3.0849 |
2.5334 |
2.5106 |
| C10 |
3.9256 |
4.1897 |
4.6484 |
4.4595 |
2.5331 |
2.7234 |
1.5339 |
2.1604 |
2.1699 |
|
1.0958 |
1.0950 |
1.0947 |
| H11 |
4.2744 |
4.7760 |
4.8880 |
4.7021 |
2.7991 |
2.5896 |
2.1798 |
2.5299 |
3.0849 |
1.0958 |
| 1.7689 |
1.7700 |
| H12 |
4.1509 |
4.3213 |
4.7068 |
4.8996 |
2.8110 |
2.9200 |
2.1799 |
3.0796 |
2.5334 |
1.0950 |
1.7689 |
| 1.7729 |
| H13 |
4.7665 |
4.8927 |
5.5892 |
5.2050 |
3.4792 |
3.7782 |
2.1839 |
2.4843 |
2.5106 |
1.0947 |
1.7700 |
1.7729 |
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Maximum atom distance is 5.5892Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
121.625 |
|
C5 |
C7 |
C10 |
113.463 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.510 |
|
H2 |
C1 |
H3 |
108.099 |
|
H2 |
C1 |
H4 |
106.147 |
|
H2 |
C1 |
C5 |
111.482 |
|
H3 |
C1 |
H4 |
106.754 |
|
H3 |
C1 |
C5 |
111.852 |
|
H4 |
C1 |
C5 |
112.190 |
|
C5 |
C7 |
H8 |
110.194 |
|
C5 |
C7 |
H9 |
109.525 |
|
H6 |
C5 |
C7 |
117.974 |
|
C7 |
C10 |
H11 |
110.870 |
|
C7 |
C10 |
H12 |
110.928 |
|
C7 |
C10 |
H13 |
111.271 |
|
H8 |
C7 |
H9 |
104.746 |
|
H8 |
C7 |
C10 |
108.724 |
|
H9 |
C7 |
C10 |
109.824 |
|
H11 |
C10 |
H12 |
107.688 |
|
H11 |
C10 |
H13 |
107.808 |
|
H12 |
C10 |
H13 |
108.129 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.