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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
wB97X-D/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9732 |
-0.0452 |
-0.0746 |
|
-1.9734 |
-0.0300 |
-0.0759 |
| H2 |
2.0494 |
-0.8327 |
-0.8290 |
|
-2.0547 |
-0.7950 |
-0.8525 |
| H3 |
2.6628 |
0.7541 |
-0.3455 |
|
-2.6577 |
0.7812 |
-0.3237 |
| H4 |
2.3379 |
-0.4802 |
0.8663 |
|
-2.3412 |
-0.4895 |
0.8522 |
| C5 |
0.5772 |
0.4456 |
0.0513 |
|
-0.5743 |
0.4477 |
0.0641 |
| H6 |
0.4103 |
1.4664 |
0.3764 |
|
-0.4007 |
1.4577 |
0.4184 |
| C7 |
-0.5674 |
-0.5020 |
0.1029 |
|
0.5641 |
-0.5085 |
0.0884 |
| H8 |
-0.5653 |
-1.0318 |
1.0677 |
|
0.5583 |
-1.0658 |
1.0376 |
| H9 |
-0.4255 |
-1.2843 |
-0.6507 |
|
0.4171 |
-1.2679 |
-0.6873 |
| C10 |
-1.9254 |
0.1663 |
-0.0908 |
|
1.9265 |
0.1561 |
-0.0860 |
| H11 |
-2.0958 |
0.9270 |
0.6726 |
|
2.1017 |
0.8935 |
0.6990 |
| H12 |
-1.9833 |
0.6530 |
-1.0646 |
|
1.9877 |
0.6702 |
-1.0454 |
| H13 |
-2.7357 |
-0.5598 |
-0.0263 |
|
2.7319 |
-0.5769 |
-0.0423 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0932 |
1.0899 |
1.0990 |
1.4851 |
2.2206 |
2.5874 |
2.9534 |
2.7606 |
3.9044 |
4.2497 |
4.1377 |
4.7371 |
| H2 |
1.0932 |
| 1.7686 |
1.7554 |
2.1393 |
3.0702 |
2.7974 |
3.2364 |
2.5221 |
4.1644 |
4.7470 |
4.3041 |
4.8596 |
| H3 |
1.0899 |
1.7686 |
| 1.7600 |
2.1453 |
2.4703 |
3.4947 |
3.9506 |
3.7129 |
4.6328 |
4.8694 |
4.7025 |
5.5653 |
| H4 |
1.0990 |
1.7554 |
1.7600 |
| 2.1498 |
2.7831 |
3.0041 |
2.9621 |
3.2534 |
4.4171 |
4.6557 |
4.8667 |
5.1522 |
| C5 |
1.4851 |
2.1393 |
2.1453 |
2.1498 |
|
1.0843 |
1.4869 |
2.1263 |
2.1192 |
2.5222 |
2.7861 |
2.8007 |
3.4630 |
| H6 |
2.2206 |
3.0702 |
2.4703 |
2.7831 |
1.0843 |
| 2.2148 |
2.7697 |
3.0529 |
2.7137 |
2.5805 |
2.9099 |
3.7636 |
| C7 |
2.5874 |
2.7974 |
3.4947 |
3.0041 |
1.4869 |
2.2148 |
|
1.1007 |
1.0955 |
1.5259 |
2.1686 |
2.1683 |
2.1729 |
| H8 |
2.9534 |
3.2364 |
3.9506 |
2.9621 |
2.1263 |
2.7697 |
1.1007 |
| 1.7425 |
2.1511 |
2.5170 |
3.0652 |
2.4759 |
| H9 |
2.7606 |
2.5221 |
3.7129 |
3.2534 |
2.1192 |
3.0529 |
1.0955 |
1.7425 |
| 2.1605 |
3.0710 |
2.5201 |
2.5004 |
| C10 |
3.9044 |
4.1644 |
4.6328 |
4.4171 |
2.5222 |
2.7137 |
1.5259 |
2.1511 |
2.1605 |
|
1.0911 |
1.0902 |
1.0899 |
| H11 |
4.2497 |
4.7470 |
4.8694 |
4.6557 |
2.7861 |
2.5805 |
2.1686 |
2.5170 |
3.0710 |
1.0911 |
| 1.7623 |
1.7631 |
| H12 |
4.1377 |
4.3041 |
4.7025 |
4.8667 |
2.8007 |
2.9099 |
2.1683 |
3.0652 |
2.5201 |
1.0902 |
1.7623 |
| 1.7649 |
| H13 |
4.7371 |
4.8596 |
5.5653 |
5.1522 |
3.4630 |
3.7636 |
2.1729 |
2.4759 |
2.5004 |
1.0899 |
1.7631 |
1.7649 |
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Maximum atom distance is 5.5653Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
121.061 |
|
C5 |
C7 |
C10 |
113.679 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.769 |
|
H2 |
C1 |
H3 |
108.220 |
|
H2 |
C1 |
H4 |
106.407 |
|
H2 |
C1 |
C5 |
111.236 |
|
H3 |
C1 |
H4 |
107.041 |
|
H3 |
C1 |
C5 |
111.935 |
|
H4 |
C1 |
C5 |
111.728 |
|
C5 |
C7 |
H8 |
109.616 |
|
C5 |
C7 |
H9 |
109.362 |
|
H6 |
C5 |
C7 |
118.107 |
|
C7 |
C10 |
H11 |
110.826 |
|
C7 |
C10 |
H12 |
110.860 |
|
C7 |
C10 |
H13 |
111.243 |
|
H8 |
C7 |
H9 |
105.008 |
|
H8 |
C7 |
C10 |
108.889 |
|
H9 |
C7 |
C10 |
109.925 |
|
H11 |
C10 |
H12 |
107.784 |
|
H11 |
C10 |
H13 |
107.881 |
|
H12 |
C10 |
H13 |
108.109 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.