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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 CH2ClCH2CH3 (Propane, 1-chloro-)
1A' anti
1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6037 |
0.0000 |
|
0.0606 |
-0.6007 |
0.0000 |
| C2 |
0.9409 |
-0.6187 |
0.0000 |
|
-0.9983 |
0.5212 |
0.0000 |
| C3 |
2.4311 |
-0.1592 |
0.0000 |
|
-2.4348 |
-0.0856 |
0.0000 |
| Cl4 |
-1.7865 |
0.0717 |
0.0000 |
|
1.7847 |
0.1080 |
0.0000 |
| H5 |
0.1306 |
1.2190 |
0.9003 |
|
-0.0076 |
-1.2260 |
0.9003 |
| H6 |
0.1306 |
1.2190 |
-0.9003 |
|
-0.0076 |
-1.2260 |
-0.9003 |
| H7 |
0.7341 |
-1.2335 |
-0.8911 |
|
-0.8542 |
1.1536 |
-0.8911 |
| H8 |
0.7341 |
-1.2335 |
0.8911 |
|
-0.8542 |
1.1536 |
0.8911 |
| H9 |
3.0989 |
-1.0360 |
0.0000 |
|
-3.1872 |
0.7198 |
0.0000 |
| H10 |
2.6549 |
0.4456 |
-0.8949 |
|
-2.5968 |
-0.7098 |
-0.8949 |
| H11 |
2.6549 |
0.4456 |
0.8949 |
|
-2.5968 |
-0.7098 |
0.8949 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5426 |
2.5479 |
1.8640 |
1.0983 |
1.0983 |
2.1699 |
2.1699 |
3.5059 |
2.8062 |
2.8062 |
| C2 |
1.5426 |
|
1.5594 |
2.8134 |
2.2010 |
2.2010 |
1.1022 |
1.1022 |
2.1979 |
2.2072 |
2.2072 |
| C3 |
2.5479 |
1.5594 |
| 4.2239 |
2.8288 |
2.8288 |
2.1972 |
2.1972 |
1.1022 |
1.1031 |
1.1031 |
| Cl4 |
1.8640 |
2.8134 |
4.2239 |
| 2.4088 |
2.4088 |
2.9751 |
2.9751 |
5.0094 |
4.5461 |
4.5461 |
| H5 |
1.0983 |
2.2010 |
2.8288 |
2.4088 |
| 1.8007 |
3.0965 |
2.5257 |
3.8348 |
3.1927 |
2.6401 |
| H6 |
1.0983 |
2.2010 |
2.8288 |
2.4088 |
1.8007 |
| 2.5257 |
3.0965 |
3.8348 |
2.6401 |
3.1927 |
| H7 |
2.1699 |
1.1022 |
2.1972 |
2.9751 |
3.0965 |
2.5257 |
| 1.7823 |
2.5348 |
2.5513 |
3.1143 |
| H8 |
2.1699 |
1.1022 |
2.1972 |
2.9751 |
2.5257 |
3.0965 |
1.7823 |
| 2.5348 |
3.1143 |
2.5513 |
| H9 |
3.5059 |
2.1979 |
1.1022 |
5.0094 |
3.8348 |
3.8348 |
2.5348 |
2.5348 |
| 1.7870 |
1.7870 |
| H10 |
2.8062 |
2.2072 |
1.1031 |
4.5461 |
3.1927 |
2.6401 |
2.5513 |
3.1143 |
1.7870 |
| 1.7898 |
| H11 |
2.8062 |
2.2072 |
1.1031 |
4.5461 |
2.6401 |
3.1927 |
3.1143 |
2.5513 |
1.7870 |
1.7898 |
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Maximum atom distance is 5.0094Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.445 |
|
C2 |
C1 |
Cl4 |
111.002 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.119 |
|
C1 |
C2 |
H8 |
109.119 |
|
C2 |
C1 |
H5 |
111.801 |
|
C2 |
C1 |
H6 |
111.801 |
|
C2 |
C3 |
H9 |
110.152 |
|
C2 |
C3 |
H10 |
110.826 |
|
C2 |
C3 |
H11 |
110.826 |
|
C3 |
C2 |
H7 |
110.101 |
|
C3 |
C2 |
H8 |
110.101 |
|
Cl4 |
C1 |
H5 |
105.896 |
|
Cl4 |
C1 |
H6 |
105.896 |
|
H5 |
C1 |
H6 |
110.121 |
|
H7 |
C2 |
H8 |
107.903 |
|
H9 |
C3 |
H10 |
108.253 |
|
H9 |
C3 |
H11 |
108.253 |
|
H10 |
C3 |
H11 |
108.444 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.