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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0131 |
0.5550 |
0.0000 |
|
-0.0356 |
0.5539 |
-0.0131 |
| C2 |
-0.0131 |
-0.2057 |
1.3244 |
|
1.3348 |
-0.1204 |
-0.0131 |
| C3 |
-0.0131 |
-0.2057 |
-1.3244 |
|
-1.3085 |
-0.2901 |
-0.0131 |
| H4 |
0.3054 |
1.6037 |
0.0000 |
|
-0.1028 |
1.6004 |
0.3054 |
| H5 |
-0.7608 |
-1.0211 |
1.3062 |
|
1.3690 |
-0.9353 |
-0.7608 |
| H6 |
-0.7608 |
-1.0211 |
-1.3062 |
|
-1.2381 |
-1.1027 |
-0.7608 |
| H7 |
0.9740 |
-0.6739 |
1.5297 |
|
1.5697 |
-0.5745 |
0.9740 |
| H8 |
-0.2477 |
0.4622 |
2.1717 |
|
2.1376 |
0.6004 |
-0.2477 |
| H9 |
0.9740 |
-0.6739 |
-1.5297 |
|
-1.4833 |
-0.7706 |
0.9740 |
| H10 |
-0.2477 |
0.4622 |
-2.1717 |
|
-2.1968 |
0.3220 |
-0.2477 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5273 |
1.5273 |
1.0960 |
2.1793 |
2.1793 |
2.1965 |
2.1863 |
2.1965 |
2.1863 |
| C2 |
1.5273 |
| 2.6487 |
2.2648 |
1.1065 |
2.8537 |
1.1117 |
1.1040 |
3.0560 |
3.5669 |
| C3 |
1.5273 |
2.6487 |
| 2.2648 |
2.8537 |
1.1065 |
3.0560 |
3.5669 |
1.1117 |
1.1040 |
| H4 |
1.0960 |
2.2648 |
2.2648 |
| 3.1197 |
3.1197 |
2.8239 |
2.5150 |
2.8239 |
2.5150 |
| H5 |
2.1793 |
1.1065 |
2.8537 |
3.1197 |
| 2.6124 |
1.7832 |
1.7923 |
3.3425 |
3.8156 |
| H6 |
2.1793 |
2.8537 |
1.1065 |
3.1197 |
2.6124 |
| 3.3425 |
3.8156 |
1.7832 |
1.7923 |
| H7 |
2.1965 |
1.1117 |
3.0560 |
2.8239 |
1.7832 |
3.3425 |
| 1.7875 |
3.0593 |
4.0599 |
| H8 |
2.1863 |
1.1040 |
3.5669 |
2.5150 |
1.7923 |
3.8156 |
1.7875 |
| 4.0599 |
4.3433 |
| H9 |
2.1965 |
3.0560 |
1.1117 |
2.8239 |
3.3425 |
1.7832 |
3.0593 |
4.0599 |
| 1.7875 |
| H10 |
2.1863 |
3.5669 |
1.1040 |
2.5150 |
3.8156 |
1.7923 |
4.0599 |
4.3433 |
1.7875 |
|
Maximum atom distance is 4.3433Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
120.257 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.661 |
|
C1 |
C2 |
H7 |
111.712 |
|
C1 |
C2 |
H8 |
111.360 |
|
C1 |
C3 |
H6 |
110.661 |
|
C1 |
C3 |
H9 |
111.712 |
|
C1 |
C3 |
H10 |
111.360 |
|
C2 |
C1 |
H4 |
118.461 |
|
C3 |
C1 |
H4 |
118.461 |
|
H5 |
C2 |
H7 |
107.015 |
|
H5 |
C2 |
H8 |
108.350 |
|
H6 |
C3 |
H9 |
107.015 |
|
H6 |
C3 |
H10 |
108.350 |
|
H7 |
C2 |
H8 |
107.557 |
|
H9 |
C3 |
H10 |
107.557 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.