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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9895 |
-0.0435 |
-0.0574 |
|
1.9892 |
-0.0556 |
-0.0583 |
| H2 |
2.0995 |
-0.8114 |
-0.8360 |
|
2.0942 |
-0.8068 |
-0.8537 |
| H3 |
2.6910 |
0.7671 |
-0.2795 |
|
2.6961 |
0.7551 |
-0.2626 |
| H4 |
2.3284 |
-0.5131 |
0.8840 |
|
2.3248 |
-0.5480 |
0.8725 |
| C5 |
0.5820 |
0.4458 |
0.0360 |
|
0.5849 |
0.4410 |
0.0458 |
| H6 |
0.4039 |
1.4870 |
0.2994 |
|
0.4138 |
1.4774 |
0.3320 |
| C7 |
-0.5708 |
-0.5055 |
0.0792 |
|
-0.5742 |
-0.5033 |
0.0681 |
| H8 |
-0.5527 |
-1.0736 |
1.0295 |
|
-0.5600 |
-1.0923 |
1.0056 |
| H9 |
-0.4444 |
-1.2703 |
-0.7036 |
|
-0.4528 |
-1.2515 |
-0.7314 |
| C10 |
-1.9418 |
0.1676 |
-0.0699 |
|
-1.9406 |
0.1821 |
-0.0661 |
| H11 |
-2.1054 |
0.9050 |
0.7245 |
|
-2.0994 |
0.9029 |
0.7443 |
| H12 |
-2.0205 |
0.6892 |
-1.0301 |
|
-2.0157 |
0.7252 |
-1.0146 |
| H13 |
-2.7532 |
-0.5659 |
-0.0161 |
|
-2.7570 |
-0.5470 |
-0.0285 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0991 |
1.0948 |
1.1052 |
1.4931 |
2.2325 |
2.6053 |
2.9504 |
2.8012 |
3.9370 |
4.2755 |
4.1908 |
4.7716 |
| H2 |
1.0991 |
| 1.7752 |
1.7606 |
2.1550 |
3.0736 |
2.8393 |
3.2532 |
2.5884 |
4.2282 |
4.8024 |
4.3890 |
4.9277 |
| H3 |
1.0948 |
1.7752 |
| 1.7675 |
2.1566 |
2.4666 |
3.5196 |
3.9526 |
3.7632 |
4.6761 |
4.9023 |
4.7715 |
5.6112 |
| H4 |
1.1052 |
1.7606 |
1.7675 |
| 2.1653 |
2.8365 |
3.0088 |
2.9387 |
3.2837 |
4.4280 |
4.6578 |
4.9012 |
5.1610 |
| C5 |
1.4931 |
2.1550 |
2.1566 |
2.1653 |
|
1.0887 |
1.4952 |
2.1407 |
2.1320 |
2.5412 |
2.8119 |
2.8229 |
3.4856 |
| H6 |
2.2325 |
3.0736 |
2.4666 |
2.8365 |
1.0887 |
| 2.2291 |
2.8293 |
3.0543 |
2.7166 |
2.6108 |
2.8778 |
3.7791 |
| C7 |
2.6053 |
2.8393 |
3.5196 |
3.0088 |
1.4952 |
2.2291 |
|
1.1073 |
1.1017 |
1.5345 |
2.1820 |
2.1816 |
2.1853 |
| H8 |
2.9504 |
3.2532 |
3.9526 |
2.9387 |
2.1407 |
2.8293 |
1.1073 |
| 1.7476 |
2.1630 |
2.5336 |
3.0828 |
2.4887 |
| H9 |
2.8012 |
2.5884 |
3.7632 |
3.2837 |
2.1320 |
3.0543 |
1.1017 |
1.7476 |
| 2.1705 |
3.0871 |
2.5358 |
2.5099 |
| C10 |
3.9370 |
4.2282 |
4.6761 |
4.4280 |
2.5412 |
2.7166 |
1.5345 |
2.1630 |
2.1705 |
|
1.0962 |
1.0956 |
1.0951 |
| H11 |
4.2755 |
4.8024 |
4.9023 |
4.6578 |
2.8119 |
2.6108 |
2.1820 |
2.5336 |
3.0871 |
1.0962 |
| 1.7698 |
1.7697 |
| H12 |
4.1908 |
4.3890 |
4.7715 |
4.9012 |
2.8229 |
2.8778 |
2.1816 |
3.0828 |
2.5358 |
1.0956 |
1.7698 |
| 1.7721 |
| H13 |
4.7716 |
4.9277 |
5.6112 |
5.1610 |
3.4856 |
3.7791 |
2.1853 |
2.4887 |
2.5099 |
1.0951 |
1.7697 |
1.7721 |
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Maximum atom distance is 5.6112Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
121.342 |
|
C5 |
C7 |
C10 |
114.014 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.863 |
|
H2 |
C1 |
H3 |
108.026 |
|
H2 |
C1 |
H4 |
106.018 |
|
H2 |
C1 |
C5 |
111.568 |
|
H3 |
C1 |
H4 |
106.915 |
|
H3 |
C1 |
C5 |
111.967 |
|
H4 |
C1 |
C5 |
112.023 |
|
C5 |
C7 |
H8 |
109.789 |
|
C5 |
C7 |
H9 |
109.435 |
|
H6 |
C5 |
C7 |
118.387 |
|
C7 |
C10 |
H11 |
110.981 |
|
C7 |
C10 |
H12 |
110.986 |
|
C7 |
C10 |
H13 |
111.313 |
|
H8 |
C7 |
H9 |
104.579 |
|
H8 |
C7 |
C10 |
108.846 |
|
H9 |
C7 |
C10 |
109.752 |
|
H11 |
C10 |
H12 |
107.704 |
|
H11 |
C10 |
H13 |
107.720 |
|
H12 |
C10 |
H13 |
107.981 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.