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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
B3LYP/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0278 |
-0.0296 |
-0.0193 |
|
2.0280 |
0.0165 |
-0.0190 |
| H2 |
2.1861 |
-0.7644 |
-0.8350 |
|
2.1911 |
0.7672 |
-0.8191 |
| H3 |
2.7466 |
0.7957 |
-0.1606 |
|
2.7413 |
-0.8104 |
-0.1777 |
| H4 |
2.3006 |
-0.5510 |
0.9244 |
|
2.3043 |
0.5162 |
0.9355 |
| C5 |
0.5899 |
0.4677 |
0.0070 |
|
0.5868 |
-0.4716 |
-0.0029 |
| H6 |
0.3828 |
1.5409 |
0.0967 |
|
0.3725 |
-1.5451 |
0.0642 |
| C7 |
-0.5706 |
-0.5204 |
0.0281 |
|
-0.5671 |
0.5234 |
0.0391 |
| H8 |
-0.5082 |
-1.1558 |
0.9401 |
|
-0.5005 |
1.1391 |
0.9642 |
| H9 |
-0.4710 |
-1.2286 |
-0.8223 |
|
-0.4628 |
1.2487 |
-0.7962 |
| C10 |
-1.9665 |
0.1657 |
-0.0240 |
|
-1.9676 |
-0.1520 |
-0.0272 |
| H11 |
-2.1031 |
0.8427 |
0.8389 |
|
-2.1087 |
-0.8461 |
0.8214 |
| H12 |
-2.0741 |
0.7660 |
-0.9455 |
|
-2.0791 |
-0.7322 |
-0.9610 |
| H13 |
-2.7820 |
-0.5789 |
-0.0043 |
|
-2.7781 |
0.5973 |
0.0083 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.1092 |
1.1036 |
1.1122 |
1.5217 |
2.2773 |
2.6448 |
2.9359 |
2.8855 |
3.9991 |
4.3084 |
4.2797 |
4.8411 |
| H2 |
1.1092 |
| 1.7897 |
1.7761 |
2.1852 |
3.0715 |
2.8990 |
3.2501 |
2.6973 |
4.3321 |
4.8767 |
4.5280 |
5.0405 |
| H3 |
1.1036 |
1.7897 |
| 1.7860 |
2.1880 |
2.4918 |
3.5738 |
3.9514 |
3.8586 |
4.7570 |
4.9519 |
4.8842 |
5.6991 |
| H4 |
1.1122 |
1.7761 |
1.7860 |
| 2.1923 |
2.9563 |
3.0081 |
2.8732 |
3.3454 |
4.4296 |
4.6198 |
4.9365 |
5.1669 |
| C5 |
1.5217 |
2.1852 |
2.1880 |
2.1923 |
|
1.0967 |
1.5243 |
2.1707 |
2.1658 |
2.5743 |
2.8434 |
2.8448 |
3.5306 |
| H6 |
2.2773 |
3.0715 |
2.4918 |
2.9563 |
1.0967 |
| 2.2721 |
2.9626 |
3.0403 |
2.7248 |
2.6867 |
2.7789 |
3.8104 |
| C7 |
2.6448 |
2.8990 |
3.5738 |
3.0081 |
1.5243 |
2.2721 |
|
1.1132 |
1.1112 |
1.5562 |
2.2054 |
2.2052 |
2.2124 |
| H8 |
2.9359 |
3.2501 |
3.9514 |
2.8732 |
2.1707 |
2.9626 |
1.1132 |
| 1.7642 |
2.1914 |
2.5589 |
3.1145 |
2.5288 |
| H9 |
2.8855 |
2.6973 |
3.8586 |
3.3454 |
2.1658 |
3.0403 |
1.1112 |
1.7642 |
| 2.1949 |
3.1167 |
2.5619 |
2.5362 |
| C10 |
3.9991 |
4.3321 |
4.7570 |
4.4296 |
2.5743 |
2.7248 |
1.5562 |
2.1914 |
2.1949 |
|
1.1053 |
1.1050 |
1.1045 |
| H11 |
4.3084 |
4.8767 |
4.9519 |
4.6198 |
2.8434 |
2.6867 |
2.2054 |
2.5589 |
3.1167 |
1.1053 |
| 1.7863 |
1.7868 |
| H12 |
4.2797 |
4.5280 |
4.8842 |
4.9365 |
2.8448 |
2.7789 |
2.2052 |
3.1145 |
2.5619 |
1.1050 |
1.7863 |
| 1.7876 |
| H13 |
4.8411 |
5.0405 |
5.6991 |
5.1669 |
3.5306 |
3.8104 |
2.2124 |
2.5288 |
2.5362 |
1.1045 |
1.7868 |
1.7876 |
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Maximum atom distance is 5.6991Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
120.519 |
|
C5 |
C7 |
C10 |
113.371 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
119.980 |
|
H2 |
C1 |
H3 |
107.957 |
|
H2 |
C1 |
H4 |
106.171 |
|
H2 |
C1 |
C5 |
111.348 |
|
H3 |
C1 |
H4 |
107.427 |
|
H3 |
C1 |
C5 |
111.917 |
|
H4 |
C1 |
C5 |
111.737 |
|
C5 |
C7 |
H8 |
109.793 |
|
C5 |
C7 |
H9 |
109.530 |
|
H6 |
C5 |
C7 |
119.302 |
|
C7 |
C10 |
H11 |
110.778 |
|
C7 |
C10 |
H12 |
110.778 |
|
C7 |
C10 |
H13 |
111.379 |
|
H8 |
C7 |
H9 |
104.956 |
|
H8 |
C7 |
C10 |
109.231 |
|
H9 |
C7 |
C10 |
109.620 |
|
H11 |
C10 |
H12 |
107.834 |
|
H11 |
C10 |
H13 |
107.921 |
|
H12 |
C10 |
H13 |
108.013 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.