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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
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9054 |
1.0144 |
0.0000 |
|
1.3590 |
0.0000 |
-0.0461 |
| C2 |
0.5814 |
-0.0530 |
0.0000 |
|
-0.4129 |
0.0000 |
0.4127 |
| C3 |
0.5814 |
-0.9051 |
1.2764 |
|
-1.0675 |
1.2764 |
-0.1328 |
| C4 |
0.5814 |
-0.9051 |
-1.2764 |
|
-1.0675 |
-1.2764 |
-0.1328 |
| H5 |
1.4231 |
0.6356 |
0.0000 |
|
-0.4228 |
0.0000 |
1.5002 |
| H6 |
1.4836 |
-1.5222 |
1.2982 |
|
-2.1192 |
1.2982 |
0.1652 |
| H7 |
1.4836 |
-1.5222 |
-1.2982 |
|
-2.1192 |
-1.2982 |
0.1652 |
| H8 |
0.5630 |
-0.2727 |
2.1644 |
|
-0.5699 |
2.1644 |
0.2579 |
| H9 |
0.5630 |
-0.2727 |
-2.1644 |
|
-0.5699 |
-2.1644 |
0.2579 |
| H10 |
-0.2942 |
-1.5561 |
1.2883 |
|
-1.0071 |
1.2883 |
-1.2222 |
| H11 |
-0.2942 |
-1.5561 |
-1.2883 |
|
-1.0071 |
-1.2883 |
-1.2222 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8303 |
2.7431 |
2.7431 |
2.3592 |
3.7185 |
3.7185 |
2.9151 |
2.9151 |
2.9396 |
2.9396 |
| C2 |
1.8303 |
|
1.5347 |
1.5347 |
1.0875 |
2.1582 |
2.1582 |
2.1756 |
2.1756 |
2.1646 |
2.1646 |
| C3 |
2.7431 |
1.5347 |
| 2.5528 |
2.1706 |
1.0933 |
2.7970 |
1.0903 |
3.4985 |
1.0911 |
2.7872 |
| C4 |
2.7431 |
1.5347 |
2.5528 |
| 2.1706 |
2.7970 |
1.0933 |
3.4985 |
1.0903 |
2.7872 |
1.0911 |
| H5 |
2.3592 |
1.0875 |
2.1706 |
2.1706 |
| 2.5190 |
2.5190 |
2.4999 |
2.4999 |
3.0680 |
3.0680 |
| H6 |
3.7185 |
2.1582 |
1.0933 |
2.7970 |
2.5190 |
| 2.5963 |
1.7774 |
3.7945 |
1.7782 |
3.1388 |
| H7 |
3.7185 |
2.1582 |
2.7970 |
1.0933 |
2.5190 |
2.5963 |
| 3.7945 |
1.7774 |
3.1388 |
1.7782 |
| H8 |
2.9151 |
2.1756 |
1.0903 |
3.4985 |
2.4999 |
1.7774 |
3.7945 |
| 4.3288 |
1.7746 |
3.7820 |
| H9 |
2.9151 |
2.1756 |
3.4985 |
1.0903 |
2.4999 |
3.7945 |
1.7774 |
4.3288 |
| 3.7820 |
1.7746 |
| H10 |
2.9396 |
2.1646 |
1.0911 |
2.7872 |
3.0680 |
1.7782 |
3.1388 |
1.7746 |
3.7820 |
| 2.5767 |
| H11 |
2.9396 |
2.1646 |
2.7872 |
1.0911 |
3.0680 |
3.1388 |
1.7782 |
3.7820 |
1.7746 |
2.5767 |
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Maximum atom distance is 4.3288Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.893 |
|
Cl1 |
C2 |
C4 |
108.893 |
|
C3 |
C2 |
C4 |
112.549 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.935 |
|
C2 |
C3 |
H6 |
109.266 |
|
C2 |
C3 |
H8 |
110.815 |
|
C2 |
C3 |
H10 |
109.898 |
|
C2 |
C4 |
H7 |
109.266 |
|
C2 |
C4 |
H9 |
110.815 |
|
C2 |
C4 |
H11 |
109.898 |
|
C3 |
C2 |
H5 |
110.582 |
|
C4 |
C2 |
H5 |
110.582 |
|
H6 |
C3 |
H8 |
108.972 |
|
H6 |
C3 |
H10 |
108.977 |
|
H7 |
C4 |
H9 |
108.972 |
|
H7 |
C4 |
H11 |
108.977 |
|
H8 |
C3 |
H10 |
108.881 |
|
H9 |
C4 |
H11 |
108.881 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.