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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
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0104 |
0.5352 |
0.0000 |
|
0.0213 |
-0.5348 |
-0.0104 |
| C2 |
-0.0104 |
-0.1964 |
1.2969 |
|
1.2880 |
0.2480 |
-0.0104 |
| C3 |
-0.0104 |
-0.1964 |
-1.2969 |
|
-1.3037 |
0.1445 |
-0.0104 |
| H4 |
0.2108 |
1.6063 |
0.0000 |
|
0.0641 |
-1.6050 |
0.2108 |
| H5 |
-0.7582 |
-1.0109 |
1.3086 |
|
1.2672 |
1.0623 |
-0.7582 |
| H6 |
-0.7582 |
-1.0109 |
-1.3086 |
|
-1.3478 |
0.9579 |
-0.7582 |
| H7 |
0.9664 |
-0.6857 |
1.5067 |
|
1.4782 |
0.7452 |
0.9664 |
| H8 |
-0.2198 |
0.4663 |
2.1505 |
|
2.1674 |
-0.3801 |
-0.2198 |
| H9 |
0.9664 |
-0.6857 |
-1.5067 |
|
-1.5329 |
0.6250 |
0.9664 |
| H10 |
-0.2198 |
0.4663 |
-2.1505 |
|
-2.1302 |
-0.5517 |
-0.2198 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4890 |
1.4890 |
1.0937 |
2.1592 |
2.1592 |
2.1714 |
2.1618 |
2.1714 |
2.1618 |
| C2 |
1.4890 |
| 2.5938 |
2.2317 |
1.1057 |
2.8304 |
1.1124 |
1.1008 |
3.0090 |
3.5168 |
| C3 |
1.4890 |
2.5938 |
| 2.2317 |
2.8304 |
1.1057 |
3.0090 |
3.5168 |
1.1124 |
1.1008 |
| H4 |
1.0937 |
2.2317 |
2.2317 |
| 3.0824 |
3.0824 |
2.8450 |
2.4718 |
2.8450 |
2.4718 |
| H5 |
2.1592 |
1.1057 |
2.8304 |
3.0824 |
| 2.6171 |
1.7661 |
1.7835 |
3.3175 |
3.7996 |
| H6 |
2.1592 |
2.8304 |
1.1057 |
3.0824 |
2.6171 |
| 3.3175 |
3.7996 |
1.7661 |
1.7835 |
| H7 |
2.1714 |
1.1124 |
3.0090 |
2.8450 |
1.7661 |
3.3175 |
| 1.7744 |
3.0135 |
4.0137 |
| H8 |
2.1618 |
1.1008 |
3.5168 |
2.4718 |
1.7835 |
3.7996 |
1.7744 |
| 4.0137 |
4.3011 |
| H9 |
2.1714 |
3.0090 |
1.1124 |
2.8450 |
3.3175 |
1.7661 |
3.0135 |
4.0137 |
| 1.7744 |
| H10 |
2.1618 |
3.5168 |
1.1008 |
2.4718 |
3.7996 |
1.7835 |
4.0137 |
4.3011 |
1.7744 |
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Maximum atom distance is 4.3011Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
121.140 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.786 |
|
C1 |
C2 |
H7 |
112.357 |
|
C1 |
C2 |
H8 |
112.310 |
|
C1 |
C3 |
H6 |
111.786 |
|
C1 |
C3 |
H9 |
112.357 |
|
C1 |
C3 |
H10 |
112.310 |
|
C2 |
C1 |
H4 |
118.764 |
|
C3 |
C1 |
H4 |
118.764 |
|
H5 |
C2 |
H7 |
105.535 |
|
H5 |
C2 |
H8 |
107.857 |
|
H6 |
C3 |
H9 |
105.535 |
|
H6 |
C3 |
H10 |
107.857 |
|
H7 |
C2 |
H8 |
106.589 |
|
H9 |
C3 |
H10 |
106.589 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.