|
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 C(CH3)3 (Tert-butyl radical)
2A" C3V
1910171554
InChI=1S/C4H9/c1-4(2)3/h1-3H3 INChIKey=IIVWHGMLFGNMOW-UHFFFAOYSA-N
CCD/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 |
0.1824 |
|
0.0000 |
-0.0000 |
0.1824 |
C2 |
0.0000 |
1.4861 |
-0.0202 |
|
1.4861 |
0.0000 |
-0.0202 |
C3 |
1.2870 |
-0.7431 |
-0.0202 |
|
-0.7431 |
1.2870 |
-0.0202 |
C4 |
-1.2870 |
-0.7431 |
-0.0202 |
|
-0.7431 |
-1.2870 |
-0.0202 |
H5 |
0.0000 |
1.7498 |
-1.0933 |
|
1.7498 |
0.0000 |
-1.0933 |
H6 |
1.5154 |
-0.8749 |
-1.0933 |
|
-0.8749 |
1.5154 |
-1.0933 |
H7 |
-1.5154 |
-0.8749 |
-1.0933 |
|
-0.8749 |
-1.5154 |
-1.0933 |
H8 |
-0.8891 |
1.9506 |
0.4248 |
|
1.9506 |
-0.8891 |
0.4248 |
H9 |
0.8891 |
1.9506 |
0.4248 |
|
1.9506 |
0.8891 |
0.4248 |
H10 |
2.1338 |
-0.2053 |
0.4248 |
|
-0.2053 |
2.1338 |
0.4248 |
H11 |
1.2447 |
-1.7453 |
0.4248 |
|
-1.7453 |
1.2447 |
0.4248 |
H12 |
-1.2447 |
-1.7453 |
0.4248 |
|
-1.7453 |
-1.2447 |
0.4248 |
H13 |
-2.1338 |
-0.2053 |
0.4248 |
|
-0.2053 |
-2.1338 |
0.4248 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.4998 |
1.4998 |
1.4998 |
2.1654 |
2.1654 |
2.1654 |
2.1573 |
2.1573 |
2.1573 |
2.1573 |
2.1573 |
2.1573 |
C2 |
1.4998 |
| 2.5740 |
2.5740 |
1.1050 |
3.0037 |
3.0037 |
1.0974 |
1.0974 |
2.7589 |
3.4913 |
3.4913 |
2.7589 |
C3 |
1.4998 |
2.5740 |
| 2.5740 |
3.0037 |
1.1050 |
3.0037 |
3.4913 |
2.7589 |
1.0974 |
1.0974 |
2.7589 |
3.4913 |
C4 |
1.4998 |
2.5740 |
2.5740 |
| 3.0037 |
3.0037 |
1.1050 |
2.7589 |
3.4913 |
3.4913 |
2.7589 |
1.0974 |
1.0974 |
H5 |
2.1654 |
1.1050 |
3.0037 |
3.0037 |
| 3.0307 |
3.0307 |
1.7707 |
1.7707 |
3.2680 |
4.0086 |
4.0086 |
3.2680 |
H6 |
2.1654 |
3.0037 |
1.1050 |
3.0037 |
3.0307 |
| 3.0307 |
4.0086 |
3.2680 |
1.7707 |
1.7707 |
3.2680 |
4.0086 |
H7 |
2.1654 |
3.0037 |
3.0037 |
1.1050 |
3.0307 |
3.0307 |
| 3.2680 |
4.0086 |
4.0086 |
3.2680 |
1.7707 |
1.7707 |
H8 |
2.1573 |
1.0974 |
3.4913 |
2.7589 |
1.7707 |
4.0086 |
3.2680 |
| 1.7783 |
3.7129 |
4.2676 |
3.7129 |
2.4893 |
H9 |
2.1573 |
1.0974 |
2.7589 |
3.4913 |
1.7707 |
3.2680 |
4.0086 |
1.7783 |
| 2.4893 |
3.7129 |
4.2676 |
3.7129 |
H10 |
2.1573 |
2.7589 |
1.0974 |
3.4913 |
3.2680 |
1.7707 |
4.0086 |
3.7129 |
2.4893 |
| 1.7783 |
3.7129 |
4.2676 |
H11 |
2.1573 |
3.4913 |
1.0974 |
2.7589 |
4.0086 |
1.7707 |
3.2680 |
4.2676 |
3.7129 |
1.7783 |
| 2.4893 |
3.7129 |
H12 |
2.1573 |
3.4913 |
2.7589 |
1.0974 |
4.0086 |
3.2680 |
1.7707 |
3.7129 |
4.2676 |
3.7129 |
2.4893 |
| 1.7783 |
H13 |
2.1573 |
2.7589 |
3.4913 |
1.0974 |
3.2680 |
4.0086 |
1.7707 |
2.4893 |
3.7129 |
4.2676 |
3.7129 |
1.7783 |
|
Maximum atom distance is 4.2676Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
C3 |
118.206 |
|
C2 |
C1 |
C4 |
118.206 |
C3 |
C1 |
C4 |
118.206 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
111.566 |
|
C1 |
C2 |
H8 |
111.383 |
C1 |
C2 |
H9 |
111.383 |
|
C1 |
C3 |
H6 |
111.566 |
C1 |
C3 |
H10 |
111.383 |
|
C1 |
C3 |
H11 |
111.383 |
C1 |
C4 |
H7 |
111.566 |
|
C1 |
C4 |
H12 |
111.383 |
C1 |
C4 |
H13 |
111.383 |
|
H5 |
C2 |
H8 |
107.022 |
H5 |
C2 |
H9 |
107.022 |
|
H6 |
C3 |
H10 |
107.022 |
H6 |
C3 |
H11 |
107.022 |
|
H7 |
C4 |
H12 |
107.022 |
H7 |
C4 |
H13 |
107.022 |
|
H8 |
C2 |
H9 |
108.240 |
H10 |
C3 |
H11 |
108.240 |
|
H12 |
C4 |
H13 |
108.240 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.