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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5842 |
0.0000 |
|
0.0338 |
-0.5832 |
0.0000 |
| C2 |
0.9053 |
-0.6362 |
0.0000 |
|
-0.9406 |
0.5828 |
0.0000 |
| C3 |
2.3800 |
-0.2315 |
0.0000 |
|
-2.3894 |
0.0934 |
0.0000 |
| Cl4 |
-1.7459 |
0.1288 |
0.0000 |
|
1.7504 |
-0.0275 |
0.0000 |
| H5 |
0.1585 |
1.2018 |
0.8880 |
|
-0.0887 |
-1.2089 |
0.8880 |
| H6 |
0.1585 |
1.2018 |
-0.8880 |
|
-0.0887 |
-1.2089 |
-0.8880 |
| H7 |
0.6810 |
-1.2500 |
-0.8803 |
|
-0.7522 |
1.2085 |
-0.8803 |
| H8 |
0.6810 |
-1.2500 |
0.8803 |
|
-0.7522 |
1.2085 |
0.8803 |
| H9 |
3.0233 |
-1.1177 |
0.0000 |
|
-3.0829 |
0.9408 |
0.0000 |
| H10 |
2.6330 |
0.3629 |
-0.8859 |
|
-2.6076 |
-0.5147 |
-0.8859 |
| H11 |
2.6330 |
0.3629 |
0.8859 |
|
-2.6076 |
-0.5147 |
0.8859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5195 |
2.5159 |
1.8043 |
1.0932 |
1.0932 |
2.1454 |
2.1454 |
3.4694 |
2.7869 |
2.7869 |
| C2 |
1.5195 |
|
1.5293 |
2.7593 |
2.1736 |
2.1736 |
1.0963 |
1.0963 |
2.1721 |
2.1836 |
2.1836 |
| C3 |
2.5159 |
1.5293 |
| 4.1416 |
2.7889 |
2.7889 |
2.1677 |
2.1677 |
1.0951 |
1.0964 |
1.0964 |
| Cl4 |
1.8043 |
2.7593 |
4.1416 |
| 2.3593 |
2.3593 |
2.9268 |
2.9268 |
4.9294 |
4.4738 |
4.4738 |
| H5 |
1.0932 |
2.1736 |
2.7889 |
2.3593 |
| 1.7760 |
3.0677 |
2.5068 |
3.7915 |
3.1581 |
2.6129 |
| H6 |
1.0932 |
2.1736 |
2.7889 |
2.3593 |
1.7760 |
| 2.5068 |
3.0677 |
3.7915 |
2.6129 |
3.1581 |
| H7 |
2.1454 |
1.0963 |
2.1677 |
2.9268 |
3.0677 |
2.5068 |
| 1.7605 |
2.5057 |
2.5322 |
3.0873 |
| H8 |
2.1454 |
1.0963 |
2.1677 |
2.9268 |
2.5068 |
3.0677 |
1.7605 |
| 2.5057 |
3.0873 |
2.5322 |
| H9 |
3.4694 |
2.1721 |
1.0951 |
4.9294 |
3.7915 |
3.7915 |
2.5057 |
2.5057 |
| 1.7690 |
1.7690 |
| H10 |
2.7869 |
2.1836 |
1.0964 |
4.4738 |
3.1581 |
2.6129 |
2.5322 |
3.0873 |
1.7690 |
| 1.7718 |
| H11 |
2.7869 |
2.1836 |
1.0964 |
4.4738 |
2.6129 |
3.1581 |
3.0873 |
2.5322 |
1.7690 |
1.7718 |
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Maximum atom distance is 4.9294Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.221 |
|
C2 |
C1 |
Cl4 |
111.950 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.136 |
|
C1 |
C2 |
H8 |
109.136 |
|
C2 |
C1 |
H5 |
111.553 |
|
C2 |
C1 |
H6 |
111.553 |
|
C2 |
C3 |
H9 |
110.629 |
|
C2 |
C3 |
H10 |
111.471 |
|
C2 |
C3 |
H11 |
111.471 |
|
C3 |
C2 |
H7 |
110.207 |
|
C3 |
C2 |
H8 |
110.207 |
|
Cl4 |
C1 |
H5 |
106.431 |
|
Cl4 |
C1 |
H6 |
106.431 |
|
H5 |
C1 |
H6 |
108.641 |
|
H7 |
C2 |
H8 |
106.822 |
|
H9 |
C3 |
H10 |
107.647 |
|
H9 |
C3 |
H11 |
107.647 |
|
H10 |
C3 |
H11 |
107.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.