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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 CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8995 |
1.0270 |
0.0000 |
|
1.3645 |
0.0000 |
-0.0448 |
| C2 |
0.5759 |
-0.0753 |
0.0000 |
|
-0.4233 |
0.0000 |
0.3977 |
| C3 |
0.5759 |
-0.9069 |
1.2752 |
|
-1.0665 |
1.2752 |
-0.1294 |
| C4 |
0.5759 |
-0.9069 |
-1.2752 |
|
-1.0665 |
-1.2752 |
-0.1294 |
| H5 |
1.4297 |
0.6320 |
0.0000 |
|
-0.4174 |
0.0000 |
1.5064 |
| H6 |
1.4917 |
-1.5345 |
1.3080 |
|
-2.1324 |
1.3080 |
0.1811 |
| H7 |
1.4917 |
-1.5345 |
-1.3080 |
|
-2.1324 |
-1.3080 |
0.1811 |
| H8 |
0.5621 |
-0.2652 |
2.1767 |
|
-0.5614 |
2.1767 |
0.2666 |
| H9 |
0.5621 |
-0.2652 |
-2.1767 |
|
-0.5614 |
-2.1767 |
0.2666 |
| H10 |
-0.3059 |
-1.5781 |
1.3089 |
|
-1.0267 |
1.3089 |
-1.2369 |
| H11 |
-0.3059 |
-1.5781 |
-1.3089 |
|
-1.0267 |
-1.3089 |
-1.2369 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8417 |
2.7465 |
2.7465 |
2.3624 |
3.7404 |
3.7404 |
2.9230 |
2.9230 |
2.9752 |
2.9752 |
| C2 |
1.8417 |
|
1.5225 |
1.5225 |
1.1087 |
2.1631 |
2.1631 |
2.1850 |
2.1850 |
2.1793 |
2.1793 |
| C3 |
2.7465 |
1.5225 |
| 2.5505 |
2.1733 |
1.1107 |
2.8118 |
1.1066 |
3.5111 |
1.1087 |
2.8117 |
| C4 |
2.7465 |
1.5225 |
2.5505 |
| 2.1733 |
2.8118 |
1.1107 |
3.5111 |
1.1066 |
2.8117 |
1.1087 |
| H5 |
2.3624 |
1.1087 |
2.1733 |
2.1733 |
| 2.5315 |
2.5315 |
2.5091 |
2.5091 |
3.1000 |
3.1000 |
| H6 |
3.7404 |
2.1631 |
1.1107 |
2.8118 |
2.5315 |
| 2.6161 |
1.7972 |
3.8235 |
1.7981 |
3.1752 |
| H7 |
3.7404 |
2.1631 |
2.8118 |
1.1107 |
2.5315 |
2.6161 |
| 3.8235 |
1.7972 |
3.1752 |
1.7981 |
| H8 |
2.9230 |
2.1850 |
1.1066 |
3.5111 |
2.5091 |
1.7972 |
3.8235 |
| 4.3534 |
1.7972 |
3.8244 |
| H9 |
2.9230 |
2.1850 |
3.5111 |
1.1066 |
2.5091 |
3.8235 |
1.7972 |
4.3534 |
| 3.8244 |
1.7972 |
| H10 |
2.9752 |
2.1793 |
1.1087 |
2.8117 |
3.1000 |
1.7981 |
3.1752 |
1.7972 |
3.8244 |
| 2.6178 |
| H11 |
2.9752 |
2.1793 |
2.8117 |
1.1087 |
3.1000 |
3.1752 |
1.7981 |
3.8244 |
1.7972 |
2.6178 |
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Maximum atom distance is 4.3534Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.083 |
|
Cl1 |
C2 |
C4 |
109.083 |
|
C3 |
C2 |
C4 |
113.778 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.943 |
|
C2 |
C3 |
H6 |
109.475 |
|
C2 |
C3 |
H8 |
111.442 |
|
C2 |
C3 |
H10 |
110.862 |
|
C2 |
C4 |
H7 |
109.475 |
|
C2 |
C4 |
H9 |
111.442 |
|
C2 |
C4 |
H11 |
110.862 |
|
C3 |
C2 |
H5 |
110.394 |
|
C4 |
C2 |
H5 |
110.394 |
|
H6 |
C3 |
H8 |
108.293 |
|
H6 |
C3 |
H10 |
108.231 |
|
H7 |
C4 |
H9 |
108.293 |
|
H7 |
C4 |
H11 |
108.231 |
|
H8 |
C3 |
H10 |
108.445 |
|
H9 |
C4 |
H11 |
108.445 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.