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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 C(CH3)3 (Tert-butyl radical)
2A" C3V
1910171554
InChI=1S/C4H9/c1-4(2)3/h1-3H3 INChIKey=IIVWHGMLFGNMOW-UHFFFAOYSA-N
HF/6-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1732 |
|
0.0000 |
0.0000 |
-0.1732 |
| C2 |
0.0000 |
1.4924 |
-0.0198 |
|
1.4924 |
-0.0000 |
0.0198 |
| C3 |
1.2925 |
-0.7462 |
-0.0198 |
|
-0.7462 |
1.2925 |
0.0198 |
| C4 |
-1.2925 |
-0.7462 |
-0.0198 |
|
-0.7462 |
-1.2925 |
0.0198 |
| H5 |
0.0000 |
1.7607 |
-1.0782 |
|
1.7607 |
-0.0000 |
1.0782 |
| H6 |
1.5248 |
-0.8804 |
-1.0782 |
|
-0.8804 |
1.5248 |
1.0782 |
| H7 |
-1.5248 |
-0.8804 |
-1.0782 |
|
-0.8804 |
-1.5248 |
1.0782 |
| H8 |
-0.8776 |
1.9495 |
0.4252 |
|
1.9495 |
-0.8776 |
-0.4252 |
| H9 |
0.8776 |
1.9495 |
0.4252 |
|
1.9495 |
0.8776 |
-0.4252 |
| H10 |
2.1271 |
-0.2147 |
0.4252 |
|
-0.2147 |
2.1271 |
-0.4252 |
| H11 |
1.2495 |
-1.7348 |
0.4252 |
|
-1.7348 |
1.2495 |
-0.4252 |
| H12 |
-1.2495 |
-1.7348 |
0.4252 |
|
-1.7348 |
-1.2495 |
-0.4252 |
| H13 |
-2.1271 |
-0.2147 |
0.4252 |
|
-0.2147 |
-2.1271 |
-0.4252 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5049 |
1.5049 |
1.5049 |
2.1601 |
2.1601 |
2.1601 |
2.1527 |
2.1527 |
2.1527 |
2.1527 |
2.1527 |
2.1527 |
| C2 |
1.5049 |
| 2.5850 |
2.5850 |
1.0919 |
3.0126 |
3.0126 |
1.0849 |
1.0849 |
2.7635 |
3.4891 |
3.4891 |
2.7635 |
| C3 |
1.5049 |
2.5850 |
| 2.5850 |
3.0126 |
1.0919 |
3.0126 |
3.4891 |
2.7635 |
1.0849 |
1.0849 |
2.7635 |
3.4891 |
| C4 |
1.5049 |
2.5850 |
2.5850 |
| 3.0126 |
3.0126 |
1.0919 |
2.7635 |
3.4891 |
3.4891 |
2.7635 |
1.0849 |
1.0849 |
| H5 |
2.1601 |
1.0919 |
3.0126 |
3.0126 |
| 3.0496 |
3.0496 |
1.7510 |
1.7510 |
3.2691 |
4.0050 |
4.0050 |
3.2691 |
| H6 |
2.1601 |
3.0126 |
1.0919 |
3.0126 |
3.0496 |
| 3.0496 |
4.0050 |
3.2691 |
1.7510 |
1.7510 |
3.2691 |
4.0050 |
| H7 |
2.1601 |
3.0126 |
3.0126 |
1.0919 |
3.0496 |
3.0496 |
| 3.2691 |
4.0050 |
4.0050 |
3.2691 |
1.7510 |
1.7510 |
| H8 |
2.1527 |
1.0849 |
3.4891 |
2.7635 |
1.7510 |
4.0050 |
3.2691 |
| 1.7552 |
3.7029 |
4.2542 |
3.7029 |
2.4990 |
| H9 |
2.1527 |
1.0849 |
2.7635 |
3.4891 |
1.7510 |
3.2691 |
4.0050 |
1.7552 |
| 2.4990 |
3.7029 |
4.2542 |
3.7029 |
| H10 |
2.1527 |
2.7635 |
1.0849 |
3.4891 |
3.2691 |
1.7510 |
4.0050 |
3.7029 |
2.4990 |
| 1.7552 |
3.7029 |
4.2542 |
| H11 |
2.1527 |
3.4891 |
1.0849 |
2.7635 |
4.0050 |
1.7510 |
3.2691 |
4.2542 |
3.7029 |
1.7552 |
| 2.4990 |
3.7029 |
| H12 |
2.1527 |
3.4891 |
2.7635 |
1.0849 |
4.0050 |
3.2691 |
1.7510 |
3.7029 |
4.2542 |
3.7029 |
2.4990 |
| 1.7552 |
| H13 |
2.1527 |
2.7635 |
3.4891 |
1.0849 |
3.2691 |
4.0050 |
1.7510 |
2.4990 |
3.7029 |
4.2542 |
3.7029 |
1.7552 |
|
Maximum atom distance is 4.2542Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
118.382 |
|
C2 |
C1 |
C4 |
118.382 |
|
C3 |
C1 |
C4 |
118.382 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.587 |
|
C1 |
C2 |
H8 |
111.419 |
|
C1 |
C2 |
H9 |
111.419 |
|
C1 |
C3 |
H6 |
111.587 |
|
C1 |
C3 |
H10 |
111.419 |
|
C1 |
C3 |
H11 |
111.419 |
|
C1 |
C4 |
H7 |
111.587 |
|
C1 |
C4 |
H12 |
111.419 |
|
C1 |
C4 |
H13 |
111.419 |
|
H5 |
C2 |
H8 |
107.102 |
|
H5 |
C2 |
H9 |
107.102 |
|
H6 |
C3 |
H10 |
107.102 |
|
H6 |
C3 |
H11 |
107.102 |
|
H7 |
C4 |
H12 |
107.102 |
|
H7 |
C4 |
H13 |
107.102 |
|
H8 |
C2 |
H9 |
107.980 |
|
H10 |
C3 |
H11 |
107.980 |
|
H12 |
C4 |
H13 |
107.980 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.