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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
B3LYP/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1867 |
-0.9888 |
0.0000 |
|
-0.9525 |
-0.3247 |
0.0000 |
| H2 |
0.7180 |
-1.3311 |
0.8850 |
|
-1.5121 |
-0.0309 |
0.8850 |
| H3 |
0.7180 |
-1.3311 |
-0.8850 |
|
-1.5121 |
-0.0309 |
-0.8850 |
| C4 |
0.0000 |
0.5172 |
0.0000 |
|
0.4501 |
0.2548 |
0.0000 |
| H5 |
-0.5839 |
0.8073 |
0.8767 |
|
0.9902 |
-0.1104 |
0.8767 |
| H6 |
-0.5839 |
0.8073 |
-0.8767 |
|
0.9902 |
-0.1104 |
-0.8767 |
| C7 |
1.3421 |
1.2568 |
0.0000 |
|
0.4325 |
1.7871 |
0.0000 |
| H8 |
1.9249 |
0.9538 |
-0.8751 |
|
-0.1183 |
2.1450 |
-0.8751 |
| H9 |
1.9249 |
0.9538 |
0.8751 |
|
-0.1183 |
2.1450 |
0.8751 |
| C10 |
1.1764 |
2.7763 |
0.0000 |
|
1.8365 |
2.3915 |
0.0000 |
| H11 |
0.6269 |
3.1133 |
-0.8810 |
|
2.4005 |
2.0793 |
-0.8810 |
| H12 |
0.6269 |
3.1133 |
0.8810 |
|
2.4005 |
2.0793 |
0.8810 |
| H13 |
2.1439 |
3.2796 |
0.0000 |
|
1.7979 |
3.4814 |
0.0000 |
| Cl14 |
-1.3969 |
-1.8667 |
0.0000 |
|
-0.9363 |
-2.1352 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.0875 |
1.0875 |
1.5175 |
2.1420 |
2.1420 |
2.5254 |
2.7497 |
2.7497 |
3.8931 |
4.2187 |
4.2187 |
4.6958 |
1.8106 |
| H2 |
1.0875 |
| 1.7700 |
2.1714 |
2.5036 |
3.0613 |
2.8053 |
3.1265 |
2.5841 |
4.2267 |
4.7833 |
4.4454 |
4.9067 |
2.3543 |
| H3 |
1.0875 |
1.7700 |
| 2.1714 |
3.0613 |
2.5036 |
2.8053 |
2.5841 |
3.1265 |
4.2267 |
4.4454 |
4.7833 |
4.9067 |
2.3543 |
| C4 |
1.5175 |
2.1714 |
2.1714 |
|
1.0926 |
1.0926 |
1.5324 |
2.1590 |
2.1590 |
2.5471 |
2.8123 |
2.8123 |
3.4968 |
2.7630 |
| H5 |
2.1420 |
2.5036 |
3.0613 |
1.0926 |
| 1.7534 |
2.1634 |
3.0633 |
2.5130 |
2.7829 |
3.1422 |
2.6046 |
3.7844 |
2.9291 |
| H6 |
2.1420 |
3.0613 |
2.5036 |
1.0926 |
1.7534 |
| 2.1634 |
2.5130 |
3.0633 |
2.7829 |
2.6046 |
3.1422 |
3.7844 |
2.9291 |
| C7 |
2.5254 |
2.8053 |
2.8053 |
1.5324 |
2.1634 |
2.1634 |
|
1.0941 |
1.0941 |
1.5286 |
2.1759 |
2.1759 |
2.1760 |
4.1543 |
| H8 |
2.7497 |
3.1265 |
2.5841 |
2.1590 |
3.0633 |
2.5130 |
1.0941 |
| 1.7501 |
2.1558 |
2.5196 |
3.0711 |
2.4946 |
4.4447 |
| H9 |
2.7497 |
2.5841 |
3.1265 |
2.1590 |
2.5130 |
3.0633 |
1.0941 |
1.7501 |
| 2.1558 |
3.0711 |
2.5196 |
2.4946 |
4.4447 |
| C10 |
3.8931 |
4.2267 |
4.2267 |
2.5471 |
2.7829 |
2.7829 |
1.5286 |
2.1558 |
2.1558 |
|
1.0916 |
1.0916 |
1.0906 |
5.3085 |
| H11 |
4.2187 |
4.7833 |
4.4454 |
2.8123 |
3.1422 |
2.6046 |
2.1759 |
2.5196 |
3.0711 |
1.0916 |
| 1.7619 |
1.7621 |
5.4472 |
| H12 |
4.2187 |
4.4454 |
4.7833 |
2.8123 |
2.6046 |
3.1422 |
2.1759 |
3.0711 |
2.5196 |
1.0916 |
1.7619 |
| 1.7621 |
5.4472 |
| H13 |
4.6958 |
4.9067 |
4.9067 |
3.4968 |
3.7844 |
3.7844 |
2.1760 |
2.4946 |
2.4946 |
1.0906 |
1.7621 |
1.7621 |
| 6.2468 |
| Cl14 |
1.8106 |
2.3543 |
2.3543 |
2.7630 |
2.9291 |
2.9291 |
4.1543 |
4.4447 |
4.4447 |
5.3085 |
5.4472 |
5.4472 |
6.2468 |
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Maximum atom distance is 6.2468Å
between atoms H13 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
111.791 |
|
C4 |
C1 |
Cl14 |
111.938 |
|
C4 |
C7 |
C10 |
112.633 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
109.223 |
|
C1 |
C4 |
H6 |
109.223 |
|
H2 |
C1 |
H3 |
108.929 |
|
H2 |
C1 |
C4 |
111.869 |
|
H2 |
C1 |
Cl14 |
105.944 |
|
H3 |
C1 |
C4 |
111.869 |
|
H3 |
C1 |
Cl14 |
105.944 |
|
C4 |
C7 |
H8 |
109.440 |
|
C4 |
C7 |
H9 |
109.440 |
|
H5 |
C4 |
H6 |
106.725 |
|
H5 |
C4 |
C7 |
109.871 |
|
H6 |
C4 |
C7 |
109.871 |
|
C7 |
C10 |
H11 |
111.190 |
|
C7 |
C10 |
H12 |
111.190 |
|
C7 |
C10 |
H13 |
111.260 |
|
H8 |
C7 |
H9 |
106.218 |
|
H8 |
C7 |
C10 |
109.452 |
|
H9 |
C7 |
C10 |
109.452 |
|
H11 |
C10 |
H12 |
107.612 |
|
H11 |
C10 |
H13 |
107.705 |
|
H12 |
C10 |
H13 |
107.705 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.