|
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 CH3CHCH3 (Isopropyl radical)
2A C2
1910171554
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-UHFFFAOYSA-N
B2PLYP=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0125 |
0.5382 |
0.0000 |
|
-0.0234 |
0.5377 |
-0.0125 |
| C2 |
-0.0125 |
-0.1982 |
1.2945 |
|
-1.2846 |
-0.2543 |
-0.0125 |
| C3 |
-0.0125 |
-0.1982 |
-1.2945 |
|
1.3019 |
-0.1416 |
-0.0125 |
| H4 |
0.2653 |
1.5850 |
0.0000 |
|
-0.0690 |
1.5835 |
0.2653 |
| H5 |
-0.7394 |
-1.0164 |
1.2877 |
|
-1.2422 |
-1.0715 |
-0.7394 |
| H6 |
-0.7394 |
-1.0164 |
-1.2877 |
|
1.3307 |
-0.9594 |
-0.7394 |
| H7 |
0.9649 |
-0.6575 |
1.5073 |
|
-1.4772 |
-0.7225 |
0.9649 |
| H8 |
-0.2455 |
0.4558 |
2.1365 |
|
-2.1544 |
0.3623 |
-0.2455 |
| H9 |
0.9649 |
-0.6575 |
-1.5073 |
|
1.5345 |
-0.5912 |
0.9649 |
| H10 |
-0.2455 |
0.4558 |
-2.1365 |
|
2.1147 |
0.5485 |
-0.2455 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4892 |
1.4892 |
1.0830 |
2.1455 |
2.1455 |
2.1580 |
2.1508 |
2.1580 |
2.1508 |
| C2 |
1.4892 |
| 2.5889 |
2.2209 |
1.0945 |
2.8045 |
1.1007 |
1.0914 |
3.0027 |
3.5005 |
| C3 |
1.4892 |
2.5889 |
| 2.2209 |
2.8045 |
1.0945 |
3.0027 |
3.5005 |
1.1007 |
1.0914 |
| H4 |
1.0830 |
2.2209 |
2.2209 |
| 3.0716 |
3.0716 |
2.7911 |
2.4699 |
2.7911 |
2.4699 |
| H5 |
2.1455 |
1.0945 |
2.8045 |
3.0716 |
| 2.5754 |
1.7554 |
1.7698 |
3.2932 |
3.7599 |
| H6 |
2.1455 |
2.8045 |
1.0945 |
3.0716 |
2.5754 |
| 3.2932 |
3.7599 |
1.7554 |
1.7698 |
| H7 |
2.1580 |
1.1007 |
3.0027 |
2.7911 |
1.7554 |
3.2932 |
| 1.7609 |
3.0146 |
3.9978 |
| H8 |
2.1508 |
1.0914 |
3.5005 |
2.4699 |
1.7698 |
3.7599 |
1.7609 |
| 3.9978 |
4.2731 |
| H9 |
2.1580 |
3.0027 |
1.1007 |
2.7911 |
3.2932 |
1.7554 |
3.0146 |
3.9978 |
| 1.7609 |
| H10 |
2.1508 |
3.5005 |
1.0914 |
2.4699 |
3.7599 |
1.7698 |
3.9978 |
4.2731 |
1.7609 |
|
Maximum atom distance is 4.2731Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.735 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.361 |
|
C1 |
C2 |
H7 |
111.987 |
|
C1 |
C2 |
H8 |
111.986 |
|
C1 |
C3 |
H6 |
111.361 |
|
C1 |
C3 |
H9 |
111.987 |
|
C1 |
C3 |
H10 |
111.986 |
|
C2 |
C1 |
H4 |
118.548 |
|
C3 |
C1 |
H4 |
118.548 |
|
H5 |
C2 |
H7 |
106.195 |
|
H5 |
C2 |
H8 |
108.120 |
|
H6 |
C3 |
H9 |
106.195 |
|
H6 |
C3 |
H10 |
108.120 |
|
H7 |
C2 |
H8 |
106.886 |
|
H9 |
C3 |
H10 |
106.886 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.