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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9900 |
-0.0469 |
-0.0740 |
|
1.9902 |
-0.0315 |
-0.0759 |
| C2 |
-0.5809 |
0.4501 |
0.0437 |
|
0.5779 |
0.4523 |
0.0578 |
| C3 |
0.5737 |
-0.5069 |
0.1044 |
|
-0.5703 |
-0.5137 |
0.0885 |
| C4 |
1.9397 |
0.1680 |
-0.0911 |
|
-1.9408 |
0.1581 |
-0.0853 |
| H5 |
-2.6811 |
0.7582 |
-0.3440 |
|
2.6760 |
0.7862 |
-0.3206 |
| H6 |
-2.0723 |
-0.8372 |
-0.8309 |
|
2.0774 |
-0.7970 |
-0.8573 |
| H7 |
-2.3490 |
-0.4794 |
0.8756 |
|
2.3525 |
-0.4913 |
0.8595 |
| H8 |
-0.4189 |
1.4693 |
0.3960 |
|
0.4094 |
1.4588 |
0.4421 |
| H9 |
0.4344 |
-1.2937 |
-0.6510 |
|
-0.4262 |
-1.2754 |
-0.6914 |
| H10 |
0.5692 |
-1.0315 |
1.0773 |
|
-0.5620 |
-1.0687 |
1.0444 |
| H11 |
2.1129 |
0.9311 |
0.6763 |
|
-2.1187 |
0.8954 |
0.7058 |
| H12 |
2.7549 |
-0.5607 |
-0.0287 |
|
-2.7512 |
-0.5776 |
-0.0458 |
| H13 |
1.9952 |
0.6578 |
-1.0689 |
|
-1.9999 |
0.6781 |
-1.0472 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4988 |
2.6107 |
3.9355 |
1.0949 |
1.0974 |
1.1035 |
2.2334 |
2.7866 |
2.9740 |
4.2841 |
4.7728 |
4.1675 |
| C2 |
1.4988 |
|
1.5008 |
2.5398 |
2.1579 |
2.1556 |
2.1639 |
1.0905 |
2.1341 |
2.1415 |
2.8086 |
3.4863 |
2.8137 |
| C3 |
2.6107 |
1.5008 |
|
1.5361 |
3.5207 |
2.8258 |
3.0228 |
2.2306 |
1.0997 |
1.1053 |
2.1827 |
2.1860 |
2.1804 |
| C4 |
3.9355 |
2.5398 |
1.5361 |
| 4.6652 |
4.2016 |
4.4437 |
2.7374 |
2.1716 |
2.1638 |
1.0960 |
1.0952 |
1.0951 |
| H5 |
1.0949 |
2.1579 |
3.5207 |
4.6652 |
| 1.7757 |
1.7690 |
2.4842 |
3.7432 |
3.9734 |
4.9045 |
5.6026 |
4.7332 |
| H6 |
1.0974 |
2.1556 |
2.8258 |
4.2016 |
1.7757 |
| 1.7654 |
3.0918 |
2.5543 |
3.2644 |
4.7869 |
4.9012 |
4.3401 |
| H7 |
1.1035 |
2.1639 |
3.0228 |
4.4437 |
1.7690 |
1.7654 |
| 2.7844 |
3.2774 |
2.9768 |
4.6838 |
5.1841 |
4.8935 |
| H8 |
2.2334 |
1.0905 |
2.2306 |
2.7374 |
2.4842 |
3.0918 |
2.7844 |
| 3.0755 |
2.7739 |
2.6036 |
3.7914 |
2.9381 |
| H9 |
2.7866 |
2.1341 |
1.0997 |
2.1716 |
3.7432 |
2.5543 |
3.2774 |
3.0755 |
| 1.7533 |
3.0869 |
2.5118 |
2.5336 |
| H10 |
2.9740 |
2.1415 |
1.1053 |
2.1638 |
3.9734 |
3.2644 |
2.9768 |
2.7739 |
1.7533 |
| 2.5290 |
2.4944 |
3.0812 |
| H11 |
4.2841 |
2.8086 |
2.1827 |
1.0960 |
4.9045 |
4.7869 |
4.6838 |
2.6036 |
3.0869 |
2.5290 |
| 1.7705 |
1.7704 |
| H12 |
4.7728 |
3.4863 |
2.1860 |
1.0952 |
5.6026 |
4.9012 |
5.1841 |
3.7914 |
2.5118 |
2.4944 |
1.7705 |
| 1.7732 |
| H13 |
4.1675 |
2.8137 |
2.1804 |
1.0951 |
4.7332 |
4.3401 |
4.8935 |
2.9381 |
2.5336 |
3.0812 |
1.7704 |
1.7732 |
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Maximum atom distance is 5.6026Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
36.586 |
|
C5 |
C7 |
C10 |
111.132 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
35.953 |
|
H2 |
C1 |
H3 |
29.524 |
|
H2 |
C1 |
H4 |
16.961 |
|
H2 |
C1 |
C5 |
111.656 |
|
H3 |
C1 |
H4 |
13.931 |
|
H3 |
C1 |
C5 |
140.024 |
|
H4 |
C1 |
C5 |
126.093 |
|
C5 |
C7 |
H8 |
61.431 |
|
C5 |
C7 |
H9 |
90.695 |
|
H6 |
C5 |
C7 |
59.740 |
|
C7 |
C10 |
H11 |
116.342 |
|
C7 |
C10 |
H12 |
142.553 |
|
C7 |
C10 |
H13 |
107.746 |
|
H8 |
C7 |
H9 |
60.327 |
|
H8 |
C7 |
C10 |
57.448 |
|
H9 |
C7 |
C10 |
32.104 |
|
H11 |
C10 |
H12 |
41.267 |
|
H11 |
C10 |
H13 |
35.071 |
|
H12 |
C10 |
H13 |
35.129 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.