|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1807 |
-0.9881 |
0.0000 |
|
-0.9370 |
-0.3619 |
0.0000 |
| H2 |
0.7123 |
-1.3257 |
0.8858 |
|
-1.5026 |
-0.0850 |
0.8858 |
| H3 |
0.7123 |
-1.3257 |
-0.8858 |
|
-1.5026 |
-0.0850 |
-0.8858 |
| C4 |
0.0000 |
0.5130 |
0.0000 |
|
0.4375 |
0.2679 |
0.0000 |
| H5 |
-0.5778 |
0.8052 |
0.8780 |
|
0.9884 |
-0.0721 |
0.8780 |
| H6 |
-0.5778 |
0.8052 |
-0.8780 |
|
0.9884 |
-0.0721 |
-0.8780 |
| C7 |
1.3461 |
1.2274 |
0.0000 |
|
0.3437 |
1.7890 |
0.0000 |
| H8 |
1.9206 |
0.9194 |
-0.8760 |
|
-0.2190 |
2.1180 |
-0.8760 |
| H9 |
1.9206 |
0.9194 |
0.8760 |
|
-0.2190 |
2.1180 |
0.8760 |
| C10 |
1.1847 |
2.7419 |
0.0000 |
|
1.7195 |
2.4424 |
0.0000 |
| H11 |
0.6349 |
3.0727 |
-0.8803 |
|
2.2888 |
2.1462 |
-0.8803 |
| H12 |
0.6349 |
3.0727 |
0.8803 |
|
2.2888 |
2.1462 |
0.8803 |
| H13 |
2.1519 |
3.2416 |
0.0000 |
|
1.6404 |
3.5281 |
0.0000 |
| Cl14 |
-1.4001 |
-1.8324 |
0.0000 |
|
-0.8314 |
-2.1510 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.0868 |
1.0868 |
1.5120 |
2.1359 |
2.1359 |
2.5033 |
2.7264 |
2.7264 |
3.8628 |
4.1799 |
4.1799 |
4.6664 |
1.7921 |
| H2 |
1.0868 |
| 1.7716 |
2.1617 |
2.4910 |
3.0522 |
2.7758 |
3.0991 |
2.5496 |
4.1897 |
4.7405 |
4.3992 |
4.8701 |
2.3459 |
| H3 |
1.0868 |
1.7716 |
| 2.1617 |
3.0522 |
2.4910 |
2.7758 |
2.5496 |
3.0991 |
4.1897 |
4.3992 |
4.7405 |
4.8701 |
2.3459 |
| C4 |
1.5120 |
2.1617 |
2.1617 |
|
1.0909 |
1.0909 |
1.5239 |
2.1497 |
2.1497 |
2.5242 |
2.7803 |
2.7803 |
3.4750 |
2.7315 |
| H5 |
2.1359 |
2.4910 |
3.0522 |
1.0909 |
| 1.7560 |
2.1565 |
3.0547 |
2.5009 |
2.7619 |
3.1151 |
2.5714 |
3.7627 |
2.8990 |
| H6 |
2.1359 |
3.0522 |
2.4910 |
1.0909 |
1.7560 |
| 2.1565 |
2.5009 |
3.0547 |
2.7619 |
2.5714 |
3.1151 |
3.7627 |
2.8990 |
| C7 |
2.5033 |
2.7758 |
2.7758 |
1.5239 |
2.1565 |
2.1565 |
|
1.0919 |
1.0919 |
1.5231 |
2.1647 |
2.1647 |
2.1694 |
4.1114 |
| H8 |
2.7264 |
3.0991 |
2.5496 |
2.1497 |
3.0547 |
2.5009 |
1.0919 |
| 1.7521 |
2.1519 |
2.5080 |
3.0618 |
2.4927 |
4.4007 |
| H9 |
2.7264 |
2.5496 |
3.0991 |
2.1497 |
2.5009 |
3.0547 |
1.0919 |
1.7521 |
| 2.1519 |
3.0618 |
2.5080 |
2.4927 |
4.4007 |
| C10 |
3.8628 |
4.1897 |
4.1897 |
2.5242 |
2.7619 |
2.7619 |
1.5231 |
2.1519 |
2.1519 |
|
1.0894 |
1.0894 |
1.0886 |
5.2541 |
| H11 |
4.1799 |
4.7405 |
4.3992 |
2.7803 |
3.1151 |
2.5714 |
2.1647 |
2.5080 |
3.0618 |
1.0894 |
| 1.7607 |
1.7621 |
5.3830 |
| H12 |
4.1799 |
4.3992 |
4.7405 |
2.7803 |
2.5714 |
3.1151 |
2.1647 |
3.0618 |
2.5080 |
1.0894 |
1.7607 |
| 1.7621 |
5.3830 |
| H13 |
4.6664 |
4.8701 |
4.8701 |
3.4750 |
3.7627 |
3.7627 |
2.1694 |
2.4927 |
2.4927 |
1.0886 |
1.7621 |
1.7621 |
| 6.1937 |
| Cl14 |
1.7921 |
2.3459 |
2.3459 |
2.7315 |
2.8990 |
2.8990 |
4.1114 |
4.4007 |
4.4007 |
5.2541 |
5.3830 |
5.3830 |
6.1937 |
|
Maximum atom distance is 6.1937Å
between atoms H13 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
111.091 |
|
C4 |
C1 |
Cl14 |
111.241 |
|
C4 |
C7 |
C10 |
111.874 |
|
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 |
109.182 |
|
H2 |
C1 |
C4 |
111.524 |
|
H2 |
C1 |
Cl14 |
106.563 |
|
H3 |
C1 |
C4 |
111.524 |
|
H3 |
C1 |
Cl14 |
106.563 |
|
C4 |
C7 |
H8 |
109.418 |
|
C4 |
C7 |
H9 |
109.418 |
|
H5 |
C4 |
H6 |
107.188 |
|
H5 |
C4 |
C7 |
110.014 |
|
H6 |
C4 |
C7 |
110.014 |
|
C7 |
C10 |
H11 |
110.820 |
|
C7 |
C10 |
H12 |
110.820 |
|
C7 |
C10 |
H13 |
111.239 |
|
H8 |
C7 |
H9 |
106.696 |
|
H8 |
C7 |
C10 |
109.648 |
|
H9 |
C7 |
C10 |
109.648 |
|
H11 |
C10 |
H12 |
107.822 |
|
H11 |
C10 |
H13 |
108.003 |
|
H12 |
C10 |
H13 |
108.003 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.