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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1813 |
-0.9902 |
0.0000 |
|
-0.9362 |
-0.3697 |
0.0000 |
| H2 |
0.7196 |
-1.3324 |
0.8877 |
|
-1.5114 |
-0.0937 |
0.8877 |
| H3 |
0.7196 |
-1.3324 |
-0.8877 |
|
-1.5114 |
-0.0937 |
-0.8877 |
| C4 |
0.0000 |
0.5173 |
0.0000 |
|
0.4390 |
0.2735 |
0.0000 |
| H5 |
-0.5857 |
0.8108 |
0.8803 |
|
0.9979 |
-0.0684 |
0.8803 |
| H6 |
-0.5857 |
0.8108 |
-0.8803 |
|
0.9979 |
-0.0684 |
-0.8803 |
| C7 |
1.3449 |
1.2502 |
0.0000 |
|
0.3499 |
1.8026 |
0.0000 |
| H8 |
1.9295 |
0.9433 |
-0.8787 |
|
-0.2197 |
2.1364 |
-0.8787 |
| H9 |
1.9295 |
0.9433 |
0.8787 |
|
-0.2197 |
2.1364 |
0.8787 |
| C10 |
1.1848 |
2.7689 |
0.0000 |
|
1.7237 |
2.4697 |
0.0000 |
| H11 |
0.6342 |
3.1098 |
-0.8848 |
|
2.3041 |
2.1827 |
-0.8848 |
| H12 |
0.6342 |
3.1098 |
0.8848 |
|
2.3041 |
2.1827 |
0.8848 |
| H13 |
2.1588 |
3.2703 |
0.0000 |
|
1.6341 |
3.5615 |
0.0000 |
| Cl14 |
-1.4012 |
-1.8594 |
0.0000 |
|
-0.8373 |
-2.1725 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.0932 |
1.0932 |
1.5183 |
2.1463 |
2.1463 |
2.5245 |
2.7507 |
2.7507 |
3.8907 |
4.2187 |
4.2187 |
4.6970 |
1.8055 |
| H2 |
1.0932 |
| 1.7754 |
2.1742 |
2.5095 |
3.0697 |
2.8015 |
3.1245 |
2.5773 |
4.2220 |
4.7835 |
4.4430 |
4.9034 |
2.3587 |
| H3 |
1.0932 |
1.7754 |
| 2.1742 |
3.0697 |
2.5095 |
2.8015 |
2.5773 |
3.1245 |
4.2220 |
4.4430 |
4.7835 |
4.9034 |
2.3587 |
| C4 |
1.5183 |
2.1742 |
2.1742 |
|
1.0973 |
1.0973 |
1.5317 |
2.1625 |
2.1625 |
2.5443 |
2.8118 |
2.8118 |
3.4985 |
2.7590 |
| H5 |
2.1463 |
2.5095 |
3.0697 |
1.0973 |
| 1.7606 |
2.1669 |
3.0721 |
2.5187 |
2.7828 |
3.1447 |
2.6026 |
3.7889 |
2.9275 |
| H6 |
2.1463 |
3.0697 |
2.5095 |
1.0973 |
1.7606 |
| 2.1669 |
2.5187 |
3.0721 |
2.7828 |
2.6026 |
3.1447 |
3.7889 |
2.9275 |
| C7 |
2.5245 |
2.8015 |
2.8015 |
1.5317 |
2.1669 |
2.1669 |
|
1.0991 |
1.0991 |
1.5272 |
2.1786 |
2.1786 |
2.1779 |
4.1486 |
| H8 |
2.7507 |
3.1245 |
2.5773 |
2.1625 |
3.0721 |
2.5187 |
1.0991 |
| 1.7573 |
2.1586 |
2.5242 |
3.0792 |
2.4979 |
4.4408 |
| H9 |
2.7507 |
2.5773 |
3.1245 |
2.1625 |
2.5187 |
3.0721 |
1.0991 |
1.7573 |
| 2.1586 |
3.0792 |
2.5242 |
2.4979 |
4.4408 |
| C10 |
3.8907 |
4.2220 |
4.2220 |
2.5443 |
2.7828 |
2.7828 |
1.5272 |
2.1586 |
2.1586 |
|
1.0965 |
1.0965 |
1.0955 |
5.3018 |
| H11 |
4.2187 |
4.7835 |
4.4430 |
2.8118 |
3.1447 |
2.6026 |
2.1786 |
2.5242 |
3.0792 |
1.0965 |
| 1.7696 |
1.7700 |
5.4423 |
| H12 |
4.2187 |
4.4430 |
4.7835 |
2.8118 |
2.6026 |
3.1447 |
2.1786 |
3.0792 |
2.5242 |
1.0965 |
1.7696 |
| 1.7700 |
5.4423 |
| H13 |
4.6970 |
4.9034 |
4.9034 |
3.4985 |
3.7889 |
3.7889 |
2.1779 |
2.4979 |
2.4979 |
1.0955 |
1.7700 |
1.7700 |
| 6.2440 |
| Cl14 |
1.8055 |
2.3587 |
2.3587 |
2.7590 |
2.9275 |
2.9275 |
4.1486 |
4.4408 |
4.4408 |
5.3018 |
5.4423 |
5.4423 |
6.2440 |
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Maximum atom distance is 6.2440Å
between atoms H13 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
111.732 |
|
C4 |
C1 |
Cl14 |
111.926 |
|
C4 |
C7 |
C10 |
112.569 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
109.228 |
|
C1 |
C4 |
H6 |
109.228 |
|
H2 |
C1 |
H3 |
108.596 |
|
H2 |
C1 |
C4 |
111.692 |
|
H2 |
C1 |
Cl14 |
106.315 |
|
H3 |
C1 |
C4 |
111.692 |
|
H3 |
C1 |
Cl14 |
106.315 |
|
C4 |
C7 |
H8 |
109.476 |
|
C4 |
C7 |
H9 |
109.476 |
|
H5 |
C4 |
H6 |
106.679 |
|
H5 |
C4 |
C7 |
109.919 |
|
H6 |
C4 |
C7 |
109.919 |
|
C7 |
C10 |
H11 |
111.213 |
|
C7 |
C10 |
H12 |
111.213 |
|
C7 |
C10 |
H13 |
111.216 |
|
H8 |
C7 |
H9 |
106.157 |
|
H8 |
C7 |
C10 |
109.480 |
|
H9 |
C7 |
C10 |
109.480 |
|
H11 |
C10 |
H12 |
107.602 |
|
H11 |
C10 |
H13 |
107.709 |
|
H12 |
C10 |
H13 |
107.709 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.