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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 CH2ClCH2CH2CH3 (Butane, 1-chloro-)
1A' CS
1910171554
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3 INChIKey=VFWCMGCRMGJXDK-UHFFFAOYSA-N
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1727 |
-0.9914 |
0.0000 |
|
-0.9477 |
-0.3384 |
0.0000 |
| H2 |
0.7147 |
-1.3226 |
0.8834 |
|
-1.5031 |
-0.0301 |
0.8834 |
| H3 |
0.7147 |
-1.3226 |
-0.8834 |
|
-1.5031 |
-0.0301 |
-0.8834 |
| C4 |
0.0000 |
0.5146 |
0.0000 |
|
0.4477 |
0.2537 |
0.0000 |
| H5 |
-0.5793 |
0.8099 |
0.8770 |
|
0.9903 |
-0.1048 |
0.8770 |
| H6 |
-0.5793 |
0.8099 |
-0.8770 |
|
0.9903 |
-0.1048 |
-0.8770 |
| C7 |
1.3453 |
1.2356 |
0.0000 |
|
0.4118 |
1.7795 |
0.0000 |
| H8 |
1.9222 |
0.9267 |
-0.8755 |
|
-0.1413 |
2.1292 |
-0.8755 |
| H9 |
1.9222 |
0.9267 |
0.8755 |
|
-0.1413 |
2.1292 |
0.8755 |
| C10 |
1.1890 |
2.7519 |
0.0000 |
|
1.8082 |
2.3910 |
0.0000 |
| H11 |
0.6401 |
3.0844 |
-0.8809 |
|
2.3680 |
2.0774 |
-0.8809 |
| H12 |
0.6401 |
3.0844 |
0.8809 |
|
2.3680 |
2.0774 |
0.8809 |
| H13 |
2.1578 |
3.2495 |
0.0000 |
|
1.7635 |
3.4793 |
0.0000 |
| Cl14 |
-1.3997 |
-1.8418 |
0.0000 |
|
-0.9125 |
-2.1258 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.0881 |
1.0881 |
1.5158 |
2.1400 |
2.1400 |
2.5167 |
2.7397 |
2.7397 |
3.8788 |
4.1960 |
4.1960 |
4.6825 |
1.7877 |
| H2 |
1.0881 |
| 1.7669 |
2.1603 |
2.4945 |
3.0532 |
2.7789 |
3.1002 |
2.5529 |
4.1961 |
4.7477 |
4.4077 |
4.8752 |
2.3497 |
| H3 |
1.0881 |
1.7669 |
| 2.1603 |
3.0532 |
2.4945 |
2.7789 |
2.5529 |
3.1002 |
4.1961 |
4.4077 |
4.7477 |
4.8752 |
2.3497 |
| C4 |
1.5158 |
2.1603 |
2.1603 |
|
1.0918 |
1.0918 |
1.5263 |
2.1520 |
2.1520 |
2.5336 |
2.7910 |
2.7910 |
3.4836 |
2.7408 |
| H5 |
2.1400 |
2.4945 |
3.0532 |
1.0918 |
| 1.7541 |
2.1574 |
3.0566 |
2.5043 |
2.7690 |
3.1226 |
2.5808 |
3.7700 |
2.9110 |
| H6 |
2.1400 |
3.0532 |
2.4945 |
1.0918 |
1.7541 |
| 2.1574 |
2.5043 |
3.0566 |
2.7690 |
2.5808 |
3.1226 |
3.7700 |
2.9110 |
| C7 |
2.5167 |
2.7789 |
2.7789 |
1.5263 |
2.1574 |
2.1574 |
|
1.0930 |
1.0930 |
1.5244 |
2.1660 |
2.1660 |
2.1717 |
4.1237 |
| H8 |
2.7397 |
3.1002 |
2.5529 |
2.1520 |
3.0566 |
2.5043 |
1.0930 |
| 1.7509 |
2.1531 |
2.5099 |
3.0634 |
2.4935 |
4.4120 |
| H9 |
2.7397 |
2.5529 |
3.1002 |
2.1520 |
2.5043 |
3.0566 |
1.0930 |
1.7509 |
| 2.1531 |
3.0634 |
2.5099 |
2.4935 |
4.4120 |
| C10 |
3.8788 |
4.1961 |
4.1961 |
2.5336 |
2.7690 |
2.7690 |
1.5244 |
2.1531 |
2.1531 |
|
1.0899 |
1.0899 |
1.0891 |
5.2729 |
| H11 |
4.1960 |
4.7477 |
4.4077 |
2.7910 |
3.1226 |
2.5808 |
2.1660 |
2.5099 |
3.0634 |
1.0899 |
| 1.7619 |
1.7626 |
5.4041 |
| H12 |
4.1960 |
4.4077 |
4.7477 |
2.7910 |
2.5808 |
3.1226 |
2.1660 |
3.0634 |
2.5099 |
1.0899 |
1.7619 |
| 1.7626 |
5.4041 |
| H13 |
4.6825 |
4.8752 |
4.8752 |
3.4836 |
3.7700 |
3.7700 |
2.1717 |
2.4935 |
2.4935 |
1.0891 |
1.7626 |
1.7626 |
| 6.2111 |
| Cl14 |
1.7877 |
2.3497 |
2.3497 |
2.7408 |
2.9110 |
2.9110 |
4.1237 |
4.4120 |
4.4120 |
5.2729 |
5.4041 |
5.4041 |
6.2111 |
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Maximum atom distance is 6.2111Å
between atoms H13 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
111.644 |
|
C4 |
C1 |
Cl14 |
111.863 |
|
C4 |
C7 |
C10 |
112.302 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
109.221 |
|
C1 |
C4 |
H6 |
109.221 |
|
H2 |
C1 |
H3 |
108.566 |
|
H2 |
C1 |
C4 |
111.053 |
|
H2 |
C1 |
Cl14 |
107.056 |
|
H3 |
C1 |
C4 |
111.053 |
|
H3 |
C1 |
Cl14 |
107.056 |
|
C4 |
C7 |
H8 |
109.374 |
|
C4 |
C7 |
H9 |
109.374 |
|
H5 |
C4 |
H6 |
106.889 |
|
H5 |
C4 |
C7 |
109.872 |
|
H6 |
C4 |
C7 |
109.872 |
|
C7 |
C10 |
H11 |
110.799 |
|
C7 |
C10 |
H12 |
110.799 |
|
C7 |
C10 |
H13 |
111.298 |
|
H8 |
C7 |
H9 |
106.444 |
|
H8 |
C7 |
C10 |
109.588 |
|
H9 |
C7 |
C10 |
109.588 |
|
H11 |
C10 |
H12 |
107.861 |
|
H11 |
C10 |
H13 |
107.974 |
|
H12 |
C10 |
H13 |
107.974 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.