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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
B2PLYP=FULLultrafine/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0168 |
0.5522 |
0.0000 |
|
0.0000 |
0.5488 |
-0.0637 |
| C2 |
-0.0168 |
-0.2052 |
1.3231 |
|
1.3231 |
-0.2059 |
0.0007 |
| C3 |
-0.0168 |
-0.2052 |
-1.3231 |
|
-1.3231 |
-0.2059 |
0.0007 |
| H4 |
0.3889 |
1.5726 |
0.0000 |
|
0.0000 |
1.6000 |
0.2538 |
| H5 |
-0.7216 |
-1.0506 |
1.2915 |
|
1.2915 |
-1.1082 |
-0.6296 |
| H6 |
-0.7216 |
-1.0506 |
-1.2915 |
|
-1.2915 |
-1.1082 |
-0.6296 |
| H7 |
0.9826 |
-0.6170 |
1.5566 |
|
1.5566 |
-0.5312 |
1.0315 |
| H8 |
-0.3043 |
0.4559 |
2.1549 |
|
2.1549 |
0.4284 |
-0.3420 |
| H9 |
0.9826 |
-0.6170 |
-1.5566 |
|
-1.5566 |
-0.5312 |
1.0315 |
| H10 |
-0.3043 |
0.4559 |
-2.1549 |
|
-2.1549 |
0.4284 |
-0.3420 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5246 |
1.5246 |
1.0981 |
2.1757 |
2.1757 |
2.1883 |
2.1761 |
2.1883 |
2.1761 |
| C2 |
1.5246 |
| 2.6462 |
2.2530 |
1.1011 |
2.8368 |
1.1058 |
1.1007 |
3.0759 |
3.5519 |
| C3 |
1.5246 |
2.6462 |
| 2.2530 |
2.8368 |
1.1011 |
3.0759 |
3.5519 |
1.1058 |
1.1007 |
| H4 |
1.0981 |
2.2530 |
2.2530 |
| 3.1277 |
3.1277 |
2.7513 |
2.5241 |
2.7513 |
2.5241 |
| H5 |
2.1757 |
1.1011 |
2.8368 |
3.1277 |
| 2.5829 |
1.7783 |
1.7858 |
3.3472 |
3.7843 |
| H6 |
2.1757 |
2.8368 |
1.1011 |
3.1277 |
2.5829 |
| 3.3472 |
3.7843 |
1.7783 |
1.7858 |
| H7 |
2.1883 |
1.1058 |
3.0759 |
2.7513 |
1.7783 |
3.3472 |
| 1.7791 |
3.1132 |
4.0721 |
| H8 |
2.1761 |
1.1007 |
3.5519 |
2.5241 |
1.7858 |
3.7843 |
1.7791 |
| 4.0721 |
4.3097 |
| H9 |
2.1883 |
3.0759 |
1.1058 |
2.7513 |
3.3472 |
1.7783 |
3.1132 |
4.0721 |
| 1.7791 |
| H10 |
2.1761 |
3.5519 |
1.1007 |
2.5241 |
3.7843 |
1.7858 |
4.0721 |
4.3097 |
1.7791 |
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Maximum atom distance is 4.3097Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.417 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.888 |
|
C1 |
C2 |
H7 |
111.609 |
|
C1 |
C2 |
H8 |
110.939 |
|
C1 |
C3 |
H6 |
110.888 |
|
C1 |
C3 |
H9 |
111.609 |
|
C1 |
C3 |
H10 |
110.939 |
|
C2 |
C1 |
H4 |
117.496 |
|
C3 |
C1 |
H4 |
117.496 |
|
H5 |
C2 |
H7 |
107.376 |
|
H5 |
C2 |
H8 |
108.400 |
|
H6 |
C3 |
H9 |
107.376 |
|
H6 |
C3 |
H10 |
108.400 |
|
H7 |
C2 |
H8 |
107.466 |
|
H9 |
C3 |
H10 |
107.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.