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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 CH3CHClCH2CH3 (Butane, 2-chloro-)
1A C1
1910171554
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 INChIKey=BSPCSKHALVHRSR-UHFFFAOYSA-N
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3590 |
1.4436 |
-0.0128 |
|
1.5758 |
1.2030 |
-0.0261 |
| H2 |
-1.5208 |
1.4527 |
-1.0947 |
|
1.7357 |
1.1752 |
-1.1080 |
| H3 |
-2.3043 |
1.1998 |
0.4777 |
|
2.4693 |
0.8135 |
0.4672 |
| H4 |
-1.0528 |
2.4488 |
0.3008 |
|
1.4375 |
2.2476 |
0.2775 |
| C5 |
-0.2716 |
0.4478 |
0.3637 |
|
0.3412 |
0.4011 |
0.3595 |
| H6 |
-0.1454 |
0.4009 |
1.4485 |
|
0.2103 |
0.3859 |
1.4446 |
| Cl7 |
-0.8546 |
-1.2350 |
-0.0704 |
|
0.6422 |
-1.3582 |
-0.0580 |
| C8 |
1.0661 |
0.7180 |
-0.3197 |
|
-0.9354 |
0.8787 |
-0.3272 |
| H9 |
1.3284 |
1.7597 |
-0.0861 |
|
-1.0244 |
1.9515 |
-0.1038 |
| H10 |
0.9244 |
0.6655 |
-1.4057 |
|
-0.8054 |
0.7934 |
-1.4126 |
| C11 |
2.2013 |
-0.2094 |
0.1152 |
|
-2.2059 |
0.1527 |
0.1162 |
| H12 |
2.3701 |
-0.1466 |
1.1962 |
|
-2.3611 |
0.2526 |
1.1964 |
| H13 |
1.9732 |
-1.2500 |
-0.1312 |
|
-2.1504 |
-0.9135 |
-0.1201 |
| H14 |
3.1343 |
0.0650 |
-0.3865 |
|
-3.0823 |
0.5704 |
-0.3887 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0940 |
1.0925 |
1.0966 |
1.5218 |
2.1669 |
2.7263 |
2.5499 |
2.7069 |
2.7857 |
3.9274 |
4.2305 |
4.2864 |
4.7148 |
| H2 |
1.0940 |
| 1.7748 |
1.7772 |
2.1673 |
3.0766 |
2.9524 |
2.7987 |
3.0380 |
2.5876 |
4.2521 |
4.7901 |
4.5212 |
4.9088 |
| H3 |
1.0925 |
1.7748 |
| 1.7769 |
2.1703 |
2.4983 |
2.8863 |
3.4968 |
3.7185 |
3.7759 |
4.7347 |
4.9172 |
4.9668 |
5.6225 |
| H4 |
1.0966 |
1.7772 |
1.7769 |
| 2.1490 |
2.5168 |
3.7078 |
2.8055 |
2.5088 |
3.1625 |
4.2059 |
4.3880 |
4.7984 |
4.8668 |
| C5 |
1.5218 |
2.1673 |
2.1703 |
2.1490 |
|
1.0931 |
1.8331 |
1.5263 |
2.1174 |
2.1468 |
2.5708 |
2.8329 |
2.8577 |
3.5085 |
| H6 |
2.1669 |
3.0766 |
2.4983 |
2.5168 |
1.0931 |
| 2.3423 |
2.1668 |
2.5245 |
3.0596 |
2.7672 |
2.5868 |
3.1161 |
3.7731 |
| Cl7 |
2.7263 |
2.9524 |
2.8863 |
3.7078 |
1.8331 |
2.3423 |
| 2.7505 |
3.7059 |
2.9257 |
3.2287 |
3.6315 |
2.8285 |
4.2072 |
| C8 |
2.5499 |
2.7987 |
3.4968 |
2.8055 |
1.5263 |
2.1668 |
2.7505 |
|
1.0994 |
1.0964 |
1.5290 |
2.1785 |
2.1751 |
2.1698 |
| H9 |
2.7069 |
3.0380 |
3.7185 |
2.5088 |
2.1174 |
2.5245 |
3.7059 |
1.0994 |
| 1.7612 |
2.1633 |
2.5226 |
3.0784 |
2.4947 |
| H10 |
2.7857 |
2.5876 |
3.7759 |
3.1625 |
2.1468 |
3.0596 |
2.9257 |
1.0964 |
1.7612 |
| 2.1700 |
3.0854 |
2.5285 |
2.5065 |
| C11 |
3.9274 |
4.2521 |
4.7347 |
4.2059 |
2.5708 |
2.7672 |
3.2287 |
1.5290 |
2.1633 |
2.1700 |
|
1.0959 |
1.0935 |
1.0943 |
| H12 |
4.2305 |
4.7901 |
4.9172 |
4.3880 |
2.8329 |
2.5868 |
3.6315 |
2.1785 |
2.5226 |
3.0854 |
1.0959 |
| 1.7712 |
1.7702 |
| H13 |
4.2864 |
4.5212 |
4.9668 |
4.7984 |
2.8577 |
3.1161 |
2.8285 |
2.1751 |
3.0784 |
2.5285 |
1.0935 |
1.7712 |
| 1.7727 |
| H14 |
4.7148 |
4.9088 |
5.6225 |
4.8668 |
3.5085 |
3.7731 |
4.2072 |
2.1698 |
2.4947 |
2.5065 |
1.0943 |
1.7702 |
1.7727 |
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Maximum atom distance is 5.6225Å
between atoms H3 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
Cl7 |
108.354 |
|
C1 |
C5 |
C8 |
113.559 |
|
C5 |
C8 |
C11 |
114.581 |
|
Cl7 |
C5 |
C8 |
109.583 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.858 |
|
H2 |
C1 |
H3 |
108.536 |
|
H2 |
C1 |
H4 |
108.449 |
|
H2 |
C1 |
C5 |
110.841 |
|
H3 |
C1 |
H4 |
108.530 |
|
H3 |
C1 |
C5 |
111.174 |
|
H4 |
C1 |
C5 |
109.240 |
|
C5 |
C8 |
H9 |
106.357 |
|
C5 |
C8 |
H10 |
108.771 |
|
H6 |
C5 |
Cl7 |
103.436 |
|
H6 |
C5 |
C8 |
110.536 |
|
C8 |
C11 |
H12 |
111.115 |
|
C8 |
C11 |
H13 |
110.990 |
|
C8 |
C11 |
H14 |
110.514 |
|
H9 |
C8 |
H10 |
106.659 |
|
H9 |
C8 |
C11 |
109.704 |
|
H10 |
C8 |
C11 |
110.406 |
|
H12 |
C11 |
H13 |
108.001 |
|
H12 |
C11 |
H14 |
107.851 |
|
H13 |
C11 |
H14 |
108.249 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.