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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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Geometry for CH3CHCH3 (Isopropyl radical)
2A C2
1910171554
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-UHFFFAOYSA-N
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0218 |
0.5761 |
0.0000 |
|
0.0331 |
-0.5751 |
-0.0218 |
| C2 |
-0.0218 |
-0.1902 |
1.3103 |
|
1.2972 |
0.2652 |
-0.0218 |
| C3 |
-0.0218 |
-0.1902 |
-1.3103 |
|
-1.3190 |
0.1145 |
-0.0218 |
| H4 |
0.3771 |
1.5846 |
0.0000 |
|
0.0911 |
-1.5820 |
0.3771 |
| H5 |
-0.7970 |
-0.9609 |
1.3120 |
|
1.2545 |
1.0348 |
-0.7970 |
| H6 |
-0.7970 |
-0.9609 |
-1.3120 |
|
-1.3650 |
0.8839 |
-0.7970 |
| H7 |
0.9383 |
-0.6954 |
1.4788 |
|
1.4363 |
0.7793 |
0.9383 |
| H8 |
-0.1988 |
0.4726 |
2.1593 |
|
2.1829 |
-0.3477 |
-0.1988 |
| H9 |
0.9383 |
-0.6954 |
-1.4788 |
|
-1.5163 |
0.6092 |
0.9383 |
| H10 |
-0.1988 |
0.4726 |
-2.1593 |
|
-2.1286 |
-0.5959 |
-0.1988 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5179 |
1.5179 |
1.0846 |
2.1644 |
2.1644 |
2.1738 |
2.1691 |
2.1738 |
2.1691 |
| C2 |
1.5179 |
| 2.6205 |
2.2418 |
1.0932 |
2.8410 |
1.0979 |
1.0915 |
2.9926 |
3.5368 |
| C3 |
1.5179 |
2.6205 |
| 2.2418 |
2.8410 |
1.0932 |
2.9926 |
3.5368 |
1.0979 |
1.0915 |
| H4 |
1.0846 |
2.2418 |
2.2418 |
| 3.0951 |
3.0951 |
2.7749 |
2.4962 |
2.7749 |
2.4962 |
| H5 |
2.1644 |
1.0932 |
2.8410 |
3.0951 |
| 2.6239 |
1.7634 |
1.7695 |
3.2970 |
3.8030 |
| H6 |
2.1644 |
2.8410 |
1.0932 |
3.0951 |
2.6239 |
| 3.2970 |
3.8030 |
1.7634 |
1.7695 |
| H7 |
2.1738 |
1.0979 |
2.9926 |
2.7749 |
1.7634 |
3.2970 |
| 1.7664 |
2.9575 |
3.9866 |
| H8 |
2.1691 |
1.0915 |
3.5368 |
2.4962 |
1.7695 |
3.8030 |
1.7664 |
| 3.9866 |
4.3187 |
| H9 |
2.1738 |
2.9926 |
1.0979 |
2.7749 |
3.2970 |
1.7634 |
2.9575 |
3.9866 |
| 1.7664 |
| H10 |
2.1691 |
3.5368 |
1.0915 |
2.4962 |
3.8030 |
1.7695 |
3.9866 |
4.3187 |
1.7664 |
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Maximum atom distance is 4.3187Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
119.362 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.933 |
|
C1 |
C2 |
H7 |
111.395 |
|
C1 |
C2 |
H8 |
111.407 |
|
C1 |
C3 |
H6 |
110.933 |
|
C1 |
C3 |
H9 |
111.395 |
|
C1 |
C3 |
H10 |
111.407 |
|
C2 |
C1 |
H4 |
117.997 |
|
C3 |
C1 |
H4 |
117.997 |
|
H5 |
C2 |
H7 |
107.182 |
|
H5 |
C2 |
H8 |
108.176 |
|
H6 |
C3 |
H9 |
107.182 |
|
H6 |
C3 |
H10 |
108.176 |
|
H7 |
C2 |
H8 |
107.562 |
|
H9 |
C3 |
H10 |
107.562 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.