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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 CH3CCl2CH3 (Propane, 2,2-dichloro-)
1A1 C2V
1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N
HF/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3368 |
|
0.0000 |
0.3368 |
0.0000 |
| Cl2 |
1.4511 |
0.0000 |
-0.7166 |
|
1.4511 |
-0.7166 |
0.0000 |
| Cl3 |
-1.4511 |
0.0000 |
-0.7166 |
|
-1.4511 |
-0.7166 |
0.0000 |
| C4 |
0.0000 |
1.2669 |
1.1721 |
|
0.0000 |
1.1721 |
1.2669 |
| C5 |
0.0000 |
-1.2669 |
1.1721 |
|
0.0000 |
1.1721 |
-1.2669 |
| H6 |
0.0000 |
2.1422 |
0.5405 |
|
0.0000 |
0.5405 |
2.1422 |
| H7 |
0.0000 |
-2.1422 |
0.5405 |
|
0.0000 |
0.5405 |
-2.1422 |
| H8 |
-0.8818 |
1.2848 |
1.7992 |
|
-0.8818 |
1.7992 |
1.2848 |
| H9 |
0.8818 |
1.2848 |
1.7992 |
|
0.8818 |
1.7992 |
1.2848 |
| H10 |
0.8818 |
-1.2848 |
1.7992 |
|
0.8818 |
1.7992 |
-1.2848 |
| H11 |
-0.8818 |
-1.2848 |
1.7992 |
|
-0.8818 |
1.7992 |
-1.2848 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.7932 |
1.7932 |
1.5175 |
1.5175 |
2.1518 |
2.1518 |
2.1370 |
2.1370 |
2.1370 |
2.1370 |
| Cl2 |
1.7932 |
| 2.9023 |
2.6978 |
2.6978 |
2.8766 |
2.8766 |
3.6636 |
2.8816 |
2.8816 |
3.6636 |
| Cl3 |
1.7932 |
2.9023 |
| 2.6978 |
2.6978 |
2.8766 |
2.8766 |
2.8816 |
3.6636 |
3.6636 |
2.8816 |
| C4 |
1.5175 |
2.6978 |
2.6978 |
| 2.5338 |
1.0794 |
3.4671 |
1.0822 |
1.0822 |
2.7716 |
2.7716 |
| C5 |
1.5175 |
2.6978 |
2.6978 |
2.5338 |
| 3.4671 |
1.0794 |
2.7716 |
2.7716 |
1.0822 |
1.0822 |
| H6 |
2.1518 |
2.8766 |
2.8766 |
1.0794 |
3.4671 |
| 4.2844 |
1.7599 |
1.7599 |
3.7558 |
3.7558 |
| H7 |
2.1518 |
2.8766 |
2.8766 |
3.4671 |
1.0794 |
4.2844 |
| 3.7558 |
3.7558 |
1.7599 |
1.7599 |
| H8 |
2.1370 |
3.6636 |
2.8816 |
1.0822 |
2.7716 |
1.7599 |
3.7558 |
| 1.7636 |
3.1165 |
2.5695 |
| H9 |
2.1370 |
2.8816 |
3.6636 |
1.0822 |
2.7716 |
1.7599 |
3.7558 |
1.7636 |
| 2.5695 |
3.1165 |
| H10 |
2.1370 |
2.8816 |
3.6636 |
2.7716 |
1.0822 |
3.7558 |
1.7599 |
3.1165 |
2.5695 |
| 1.7636 |
| H11 |
2.1370 |
3.6636 |
2.8816 |
2.7716 |
1.0822 |
3.7558 |
1.7599 |
2.5695 |
3.1165 |
1.7636 |
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Maximum atom distance is 4.2844Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.047 |
|
Cl2 |
C1 |
C4 |
108.867 |
|
Cl2 |
C1 |
C5 |
108.867 |
|
Cl3 |
C1 |
C4 |
108.867 |
|
Cl3 |
C1 |
C5 |
108.867 |
|
C4 |
C1 |
C5 |
113.202 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.783 |
|
C1 |
C4 |
H8 |
109.435 |
|
C1 |
C4 |
H9 |
109.435 |
|
C1 |
C5 |
H7 |
110.783 |
|
C1 |
C5 |
H10 |
109.435 |
|
C1 |
C5 |
H11 |
109.435 |
|
H6 |
C4 |
H8 |
109.007 |
|
H6 |
C4 |
H9 |
109.007 |
|
H7 |
C5 |
H10 |
109.007 |
|
H7 |
C5 |
H11 |
109.007 |
|
H8 |
C4 |
H9 |
109.148 |
|
H10 |
C5 |
H11 |
109.148 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.