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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 CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9009 |
1.0251 |
0.0000 |
|
1.3640 |
0.0000 |
-0.0446 |
| C2 |
0.5771 |
-0.0754 |
0.0000 |
|
-0.4249 |
0.0000 |
0.3978 |
| C3 |
0.5771 |
-0.9057 |
1.2744 |
|
-1.0661 |
1.2744 |
-0.1296 |
| C4 |
0.5771 |
-0.9057 |
-1.2744 |
|
-1.0661 |
-1.2744 |
-0.1296 |
| H5 |
1.4205 |
0.6299 |
0.0000 |
|
-0.4159 |
0.0000 |
1.4973 |
| H6 |
1.4869 |
-1.5282 |
1.3055 |
|
-2.1248 |
1.3055 |
0.1776 |
| H7 |
1.4869 |
-1.5282 |
-1.3055 |
|
-2.1248 |
-1.3055 |
0.1776 |
| H8 |
0.5646 |
-0.2681 |
2.1690 |
|
-0.5657 |
2.1690 |
0.2657 |
| H9 |
0.5646 |
-0.2681 |
-2.1690 |
|
-0.5657 |
-2.1690 |
0.2657 |
| H10 |
-0.2983 |
-1.5715 |
1.3074 |
|
-1.0242 |
1.3074 |
-1.2287 |
| H11 |
-0.2983 |
-1.5715 |
-1.3074 |
|
-1.0242 |
-1.3074 |
-1.2287 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8428 |
2.7453 |
2.7453 |
2.3548 |
3.7316 |
3.7316 |
2.9197 |
2.9197 |
2.9690 |
2.9690 |
| C2 |
1.8428 |
|
1.5210 |
1.5210 |
1.0995 |
2.1547 |
2.1547 |
2.1776 |
2.1776 |
2.1712 |
2.1712 |
| C3 |
2.7453 |
1.5210 |
| 2.5489 |
2.1665 |
1.1028 |
2.8056 |
1.0986 |
3.5020 |
1.1004 |
2.8064 |
| C4 |
2.7453 |
1.5210 |
2.5489 |
| 2.1665 |
2.8056 |
1.1028 |
3.5020 |
1.0986 |
2.8064 |
1.1004 |
| H5 |
2.3548 |
1.0995 |
2.1665 |
2.1665 |
| 2.5231 |
2.5231 |
2.4987 |
2.4987 |
3.0838 |
3.0838 |
| H6 |
3.7316 |
2.1547 |
1.1028 |
2.8056 |
2.5231 |
| 2.6111 |
1.7844 |
3.8093 |
1.7857 |
3.1649 |
| H7 |
3.7316 |
2.1547 |
2.8056 |
1.1028 |
2.5231 |
2.6111 |
| 3.8093 |
1.7844 |
3.1649 |
1.7857 |
| H8 |
2.9197 |
2.1776 |
1.0986 |
3.5020 |
2.4987 |
1.7844 |
3.8093 |
| 4.3380 |
1.7849 |
3.8117 |
| H9 |
2.9197 |
2.1776 |
3.5020 |
1.0986 |
2.4987 |
3.8093 |
1.7844 |
4.3380 |
| 3.8117 |
1.7849 |
| H10 |
2.9690 |
2.1712 |
1.1004 |
2.8064 |
3.0838 |
1.7857 |
3.1649 |
1.7849 |
3.8117 |
| 2.6149 |
| H11 |
2.9690 |
2.1712 |
2.8064 |
1.1004 |
3.0838 |
3.1649 |
1.7857 |
3.8117 |
1.7849 |
2.6149 |
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Maximum atom distance is 4.3380Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.026 |
|
Cl1 |
C2 |
C4 |
109.026 |
|
C3 |
C2 |
C4 |
113.832 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.806 |
|
C2 |
C3 |
H6 |
109.376 |
|
C2 |
C3 |
H8 |
111.435 |
|
C2 |
C3 |
H10 |
110.820 |
|
C2 |
C4 |
H7 |
109.376 |
|
C2 |
C4 |
H9 |
111.435 |
|
C2 |
C4 |
H11 |
110.820 |
|
C3 |
C2 |
H5 |
110.499 |
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C4 |
C2 |
H5 |
110.499 |
|
H6 |
C3 |
H8 |
108.304 |
|
H6 |
C3 |
H10 |
108.297 |
|
H7 |
C4 |
H9 |
108.304 |
|
H7 |
C4 |
H11 |
108.297 |
|
H8 |
C3 |
H10 |
108.521 |
|
H9 |
C4 |
H11 |
108.521 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.