return to home page 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.
picture of Tert-butyl radical
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.