|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHCH2CH3 (2-Butyl radical)
1A C1
1910171554
InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3 INChIKey=ULOIAOPTGWSNHU-UHFFFAOYSA-N
HF/SDD
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0025 |
-0.0482 |
-0.0489 |
|
2.0021 |
-0.0601 |
-0.0495 |
| H2 |
2.1098 |
-0.8200 |
-0.8061 |
|
2.1047 |
-0.8134 |
-0.8259 |
| H3 |
2.6972 |
0.7502 |
-0.2844 |
|
2.7022 |
0.7393 |
-0.2647 |
| H4 |
2.3173 |
-0.4858 |
0.8993 |
|
2.3137 |
-0.5235 |
0.8874 |
| C5 |
0.5811 |
0.4555 |
0.0165 |
|
0.5841 |
0.4511 |
0.0280 |
| H6 |
0.4073 |
1.4802 |
0.3042 |
|
0.4169 |
1.4694 |
0.3414 |
| C7 |
-0.5768 |
-0.5144 |
0.0741 |
|
-0.5802 |
-0.5122 |
0.0610 |
| H8 |
-0.5470 |
-1.0699 |
1.0133 |
|
-0.5544 |
-1.0914 |
0.9860 |
| H9 |
-0.4614 |
-1.2581 |
-0.7116 |
|
-0.4694 |
-1.2367 |
-0.7430 |
| C10 |
-1.9475 |
0.1693 |
-0.0626 |
|
-1.9463 |
0.1837 |
-0.0588 |
| H11 |
-2.1023 |
0.8899 |
0.7345 |
|
-2.0967 |
0.8850 |
0.7561 |
| H12 |
-2.0242 |
0.6959 |
-1.0080 |
|
-2.0192 |
0.7343 |
-0.9907 |
| H13 |
-2.7525 |
-0.5566 |
-0.0161 |
|
-2.7561 |
-0.5378 |
-0.0308 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0866 |
1.0842 |
1.0907 |
1.5094 |
2.2372 |
2.6239 |
2.9448 |
2.8238 |
3.9560 |
4.2828 |
4.2057 |
4.7822 |
| H2 |
1.0866 |
| 1.7558 |
1.7502 |
2.1542 |
3.0696 |
2.8436 |
3.2298 |
2.6100 |
4.2419 |
4.7999 |
4.4078 |
4.9331 |
| H3 |
1.0842 |
1.7558 |
| 1.7530 |
2.1575 |
2.4744 |
3.5279 |
3.9397 |
3.7673 |
4.6861 |
4.9084 |
4.7768 |
5.6106 |
| H4 |
1.0907 |
1.7502 |
1.7530 |
| 2.1633 |
2.8049 |
3.0096 |
2.9255 |
3.3034 |
4.4208 |
4.6317 |
4.8871 |
5.1523 |
| C5 |
1.5094 |
2.1542 |
2.1575 |
2.1633 |
|
1.0784 |
1.5115 |
2.1432 |
2.1338 |
2.5460 |
2.8116 |
2.8098 |
3.4840 |
| H6 |
2.2372 |
3.0696 |
2.4744 |
2.8049 |
1.0784 |
| 2.2360 |
2.8137 |
3.0471 |
2.7200 |
2.6138 |
2.8722 |
3.7730 |
| C7 |
2.6239 |
2.8436 |
3.5279 |
3.0096 |
1.5115 |
2.2360 |
|
1.0916 |
1.0880 |
1.5379 |
2.1761 |
2.1751 |
2.1780 |
| H8 |
2.9448 |
3.2298 |
3.9397 |
2.9255 |
2.1432 |
2.8137 |
1.0916 |
| 1.7373 |
2.1575 |
2.5174 |
3.0637 |
2.4875 |
| H9 |
2.8238 |
2.6100 |
3.7673 |
3.3034 |
2.1338 |
3.0471 |
1.0880 |
1.7373 |
| 2.1604 |
3.0655 |
2.5196 |
2.4950 |
| C10 |
3.9560 |
4.2419 |
4.6861 |
4.4208 |
2.5460 |
2.7200 |
1.5379 |
2.1575 |
2.1604 |
|
1.0856 |
1.0849 |
1.0849 |
| H11 |
4.2828 |
4.7999 |
4.9084 |
4.6317 |
2.8116 |
2.6138 |
2.1761 |
2.5174 |
3.0655 |
1.0856 |
| 1.7550 |
1.7545 |
| H12 |
4.2057 |
4.4078 |
4.7768 |
4.8871 |
2.8098 |
2.8722 |
2.1751 |
3.0637 |
2.5196 |
1.0849 |
1.7550 |
| 1.7558 |
| H13 |
4.7822 |
4.9331 |
5.6106 |
5.1523 |
3.4840 |
3.7730 |
2.1780 |
2.4875 |
2.4950 |
1.0849 |
1.7545 |
1.7558 |
|
Maximum atom distance is 5.6106Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
120.590 |
|
C5 |
C7 |
C10 |
113.213 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.711 |
|
H2 |
C1 |
H3 |
107.962 |
|
H2 |
C1 |
H4 |
106.996 |
|
H2 |
C1 |
C5 |
111.114 |
|
H3 |
C1 |
H4 |
107.416 |
|
H3 |
C1 |
C5 |
111.533 |
|
H4 |
C1 |
C5 |
111.601 |
|
C5 |
C7 |
H8 |
109.783 |
|
C5 |
C7 |
H9 |
109.259 |
|
H6 |
C5 |
C7 |
118.428 |
|
C7 |
C10 |
H11 |
110.909 |
|
C7 |
C10 |
H12 |
110.872 |
|
C7 |
C10 |
H13 |
111.106 |
|
H8 |
C7 |
H9 |
105.698 |
|
H8 |
C7 |
C10 |
109.089 |
|
H9 |
C7 |
C10 |
109.524 |
|
H11 |
C10 |
H12 |
107.913 |
|
H11 |
C10 |
H13 |
107.869 |
|
H12 |
C10 |
H13 |
108.037 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.