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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 CH2CH(CH3)2 (Isobutyl radical)
2A' C1
1910171554
InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3 INChIKey=KTOQRRDVVIDEAA-UHFFFAOYSA-N
MP2=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3588 |
0.0000 |
|
-0.3542 |
0.0574 |
-0.0000 |
| C2 |
1.4717 |
0.1167 |
0.0000 |
|
-0.1152 |
0.0187 |
1.4717 |
| H3 |
-0.1704 |
1.4448 |
0.0000 |
|
-1.4262 |
0.2310 |
-0.1704 |
| H4 |
2.0308 |
0.1477 |
0.9223 |
|
0.0017 |
0.9340 |
2.0308 |
| H5 |
2.0308 |
0.1477 |
-0.9223 |
|
-0.2932 |
-0.8868 |
2.0308 |
| C6 |
-0.6521 |
-0.2065 |
-1.2604 |
|
0.0023 |
-1.2772 |
-0.6521 |
| C7 |
-0.6521 |
-0.2065 |
1.2604 |
|
0.4053 |
1.2111 |
-0.6521 |
| H8 |
-0.5104 |
-1.2853 |
-1.3071 |
|
1.0597 |
-1.4958 |
-0.5104 |
| H9 |
-1.7219 |
-0.0043 |
-1.2711 |
|
-0.1990 |
-1.2554 |
-1.7219 |
| H10 |
-0.2157 |
0.2320 |
-2.1564 |
|
-0.5738 |
-2.0916 |
-0.2157 |
| H11 |
-0.5104 |
-1.2853 |
1.3071 |
|
1.4777 |
1.0848 |
-0.5104 |
| H12 |
-1.7219 |
-0.0043 |
1.2711 |
|
0.2075 |
1.2540 |
-1.7219 |
| H13 |
-0.2157 |
0.2320 |
2.1564 |
|
0.1158 |
2.1657 |
-0.2157 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4915 |
1.0992 |
2.2404 |
2.2404 |
1.5275 |
1.5275 |
2.1615 |
2.1709 |
2.1709 |
2.1615 |
2.1709 |
2.1709 |
| C2 |
1.4915 |
| 2.1119 |
1.0790 |
1.0790 |
2.4907 |
2.4907 |
2.7573 |
3.4394 |
2.7406 |
2.7573 |
3.4394 |
2.7406 |
| H3 |
1.0992 |
2.1119 |
| 2.7163 |
2.7163 |
2.1324 |
2.1324 |
3.0459 |
2.4745 |
2.4745 |
3.0459 |
2.4745 |
2.4745 |
| H4 |
2.2404 |
1.0790 |
2.7163 |
| 1.8446 |
3.4767 |
2.7272 |
3.6716 |
4.3494 |
3.8121 |
2.9426 |
3.7720 |
2.5646 |
| H5 |
2.2404 |
1.0790 |
2.7163 |
1.8446 |
| 2.7272 |
3.4767 |
2.9426 |
3.7720 |
2.5646 |
3.6716 |
4.3494 |
3.8121 |
| C6 |
1.5275 |
2.4907 |
2.1324 |
3.4767 |
2.7272 |
| 2.5207 |
1.0891 |
1.0888 |
1.0888 |
2.7885 |
2.7557 |
3.4723 |
| C7 |
1.5275 |
2.4907 |
2.1324 |
2.7272 |
3.4767 |
2.5207 |
| 2.7885 |
2.7557 |
3.4723 |
1.0891 |
1.0888 |
1.0888 |
| H8 |
2.1615 |
2.7573 |
3.0459 |
3.6716 |
2.9426 |
1.0891 |
2.7885 |
| 1.7635 |
1.7635 |
2.6142 |
3.1235 |
3.7927 |
| H9 |
2.1709 |
3.4394 |
2.4745 |
4.3494 |
3.7720 |
1.0888 |
2.7557 |
1.7635 |
| 1.7630 |
3.1235 |
2.5422 |
3.7513 |
| H10 |
2.1709 |
2.7406 |
2.4745 |
3.8121 |
2.5646 |
1.0888 |
3.4723 |
1.7635 |
1.7630 |
| 3.7927 |
3.7513 |
4.3128 |
| H11 |
2.1615 |
2.7573 |
3.0459 |
2.9426 |
3.6716 |
2.7885 |
1.0891 |
2.6142 |
3.1235 |
3.7927 |
| 1.7635 |
1.7635 |
| H12 |
2.1709 |
3.4394 |
2.4745 |
3.7720 |
4.3494 |
2.7557 |
1.0888 |
3.1235 |
2.5422 |
3.7513 |
1.7635 |
| 1.7630 |
| H13 |
2.1709 |
2.7406 |
2.4745 |
2.5646 |
3.8121 |
3.4723 |
1.0888 |
3.7927 |
3.7513 |
4.3128 |
1.7635 |
1.7630 |
|
Maximum atom distance is 4.3494Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C6 |
111.172 |
|
C2 |
C1 |
C7 |
111.172 |
|
C6 |
C1 |
C7 |
111.199 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
120.440 |
|
C1 |
C2 |
H5 |
120.440 |
|
C1 |
C6 |
H8 |
110.269 |
|
C1 |
C6 |
H9 |
111.033 |
|
C1 |
C6 |
H10 |
111.033 |
|
C1 |
C7 |
H11 |
110.269 |
|
C1 |
C7 |
H12 |
111.033 |
|
C1 |
C7 |
H13 |
111.033 |
|
C2 |
C1 |
H3 |
108.259 |
|
H3 |
C1 |
C6 |
107.423 |
|
H3 |
C1 |
C7 |
107.423 |
|
H4 |
C2 |
H5 |
117.473 |
|
H8 |
C6 |
H9 |
108.142 |
|
H8 |
C6 |
H10 |
108.142 |
|
H9 |
C6 |
H10 |
108.115 |
|
H11 |
C7 |
H12 |
108.142 |
|
H11 |
C7 |
H13 |
108.142 |
|
H12 |
C7 |
H13 |
108.115 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.