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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
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1853 |
-0.9863 |
0.0000 |
|
-0.9339 |
-0.3673 |
0.0000 |
| H2 |
0.7178 |
-1.3264 |
0.8865 |
|
-1.5050 |
-0.0971 |
0.8865 |
| H3 |
0.7178 |
-1.3264 |
-0.8865 |
|
-1.5050 |
-0.0971 |
-0.8865 |
| C4 |
0.0000 |
0.5142 |
0.0000 |
|
0.4355 |
0.2733 |
0.0000 |
| H5 |
-0.5837 |
0.8045 |
0.8777 |
|
0.9917 |
-0.0667 |
0.8777 |
| H6 |
-0.5837 |
0.8045 |
-0.8777 |
|
0.9917 |
-0.0667 |
-0.8777 |
| C7 |
1.3379 |
1.2473 |
0.0000 |
|
0.3453 |
1.7962 |
0.0000 |
| H8 |
1.9196 |
0.9425 |
-0.8759 |
|
-0.2220 |
2.1270 |
-0.8759 |
| H9 |
1.9196 |
0.9425 |
0.8759 |
|
-0.2220 |
2.1270 |
0.8759 |
| C10 |
1.1723 |
2.7604 |
0.0000 |
|
1.7150 |
2.4603 |
0.0000 |
| H11 |
0.6216 |
3.0955 |
-0.8816 |
|
2.2916 |
2.1719 |
-0.8816 |
| H12 |
0.6216 |
3.0955 |
0.8816 |
|
2.2916 |
2.1719 |
0.8816 |
| H13 |
2.1396 |
3.2652 |
0.0000 |
|
1.6284 |
3.5480 |
0.0000 |
| Cl14 |
-1.3920 |
-1.8536 |
0.0000 |
|
-0.8301 |
-2.1643 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.0886 |
1.0886 |
1.5118 |
2.1374 |
2.1374 |
2.5134 |
2.7378 |
2.7378 |
3.8745 |
4.1987 |
4.1987 |
4.6792 |
1.8000 |
| H2 |
1.0886 |
| 1.7730 |
2.1654 |
2.4969 |
3.0573 |
2.7918 |
3.1142 |
2.5676 |
4.2065 |
4.7633 |
4.4230 |
4.8878 |
2.3484 |
| H3 |
1.0886 |
1.7730 |
| 2.1654 |
3.0573 |
2.4969 |
2.7918 |
2.5676 |
3.1142 |
4.2065 |
4.4230 |
4.7633 |
4.8878 |
2.3484 |
| C4 |
1.5118 |
2.1654 |
2.1654 |
|
1.0933 |
1.0933 |
1.5255 |
2.1531 |
2.1531 |
2.5337 |
2.7977 |
2.7977 |
3.4852 |
2.7466 |
| H5 |
2.1374 |
2.4969 |
3.0573 |
1.0933 |
| 1.7553 |
2.1584 |
3.0595 |
2.5071 |
2.7711 |
3.1299 |
2.5887 |
3.7738 |
2.9136 |
| H6 |
2.1374 |
3.0573 |
2.4969 |
1.0933 |
1.7553 |
| 2.1584 |
2.5071 |
3.0595 |
2.7711 |
2.5887 |
3.1299 |
3.7738 |
2.9136 |
| C7 |
2.5134 |
2.7918 |
2.7918 |
1.5255 |
2.1584 |
2.1584 |
|
1.0948 |
1.0948 |
1.5222 |
2.1694 |
2.1694 |
2.1714 |
4.1312 |
| H8 |
2.7378 |
3.1142 |
2.5676 |
2.1531 |
3.0595 |
2.5071 |
1.0948 |
| 1.7518 |
2.1518 |
2.5140 |
3.0674 |
2.4921 |
4.4218 |
| H9 |
2.7378 |
2.5676 |
3.1142 |
2.1531 |
2.5071 |
3.0595 |
1.0948 |
1.7518 |
| 2.1518 |
3.0674 |
2.5140 |
2.4921 |
4.4218 |
| C10 |
3.8745 |
4.2065 |
4.2065 |
2.5337 |
2.7711 |
2.7711 |
1.5222 |
2.1518 |
2.1518 |
|
1.0922 |
1.0922 |
1.0911 |
5.2787 |
| H11 |
4.1987 |
4.7633 |
4.4230 |
2.7977 |
3.1299 |
2.5887 |
2.1694 |
2.5140 |
3.0674 |
1.0922 |
| 1.7633 |
1.7637 |
5.4153 |
| H12 |
4.1987 |
4.4230 |
4.7633 |
2.7977 |
2.5887 |
3.1299 |
2.1694 |
3.0674 |
2.5140 |
1.0922 |
1.7633 |
| 1.7637 |
5.4153 |
| H13 |
4.6792 |
4.8878 |
4.8878 |
3.4852 |
3.7738 |
3.7738 |
2.1714 |
2.4921 |
2.4921 |
1.0911 |
1.7637 |
1.7637 |
| 6.2189 |
| Cl14 |
1.8000 |
2.3484 |
2.3484 |
2.7466 |
2.9136 |
2.9136 |
4.1312 |
4.4218 |
4.4218 |
5.2787 |
5.4153 |
5.4153 |
6.2189 |
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Maximum atom distance is 6.2189Å
between atoms H13 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
111.681 |
|
C4 |
C1 |
Cl14 |
111.766 |
|
C4 |
C7 |
C10 |
112.477 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
109.208 |
|
C1 |
C4 |
H6 |
109.208 |
|
H2 |
C1 |
H3 |
109.040 |
|
H2 |
C1 |
C4 |
111.717 |
|
H2 |
C1 |
Cl14 |
106.146 |
|
H3 |
C1 |
C4 |
111.717 |
|
H3 |
C1 |
Cl14 |
106.146 |
|
C4 |
C7 |
H8 |
109.408 |
|
C4 |
C7 |
H9 |
109.408 |
|
H5 |
C4 |
H6 |
106.793 |
|
H5 |
C4 |
C7 |
109.911 |
|
H6 |
C4 |
C7 |
109.911 |
|
C7 |
C10 |
H11 |
111.092 |
|
C7 |
C10 |
H12 |
111.092 |
|
C7 |
C10 |
H13 |
111.318 |
|
H8 |
C7 |
H9 |
106.274 |
|
H8 |
C7 |
C10 |
109.541 |
|
H9 |
C7 |
C10 |
109.541 |
|
H11 |
C10 |
H12 |
107.647 |
|
H11 |
C10 |
H13 |
107.761 |
|
H12 |
C10 |
H13 |
107.761 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.