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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
HF/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7589 |
-0.8695 |
0.0052 |
|
1.2359 |
-1.5237 |
-0.0294 |
| H2 |
1.9260 |
-0.8701 |
-1.0699 |
|
1.4053 |
-1.5551 |
-1.1036 |
| H3 |
2.6214 |
-0.4193 |
0.4886 |
|
2.1993 |
-1.4922 |
0.4716 |
| H4 |
1.6713 |
-1.9037 |
0.3434 |
|
0.7194 |
-2.4385 |
0.2674 |
| C5 |
0.4680 |
-0.1181 |
0.3573 |
|
0.3701 |
-0.3155 |
0.3524 |
| H6 |
0.3261 |
-0.0556 |
1.4293 |
|
0.2494 |
-0.2383 |
1.4259 |
| Cl7 |
0.7081 |
1.7101 |
-0.1361 |
|
1.3588 |
1.2623 |
-0.0679 |
| C8 |
-0.7856 |
-0.6733 |
-0.3405 |
|
-0.9890 |
-0.2713 |
-0.3670 |
| H9 |
-0.8086 |
-1.7447 |
-0.1252 |
|
-1.4602 |
-1.2424 |
-0.1945 |
| H10 |
-0.6709 |
-0.5675 |
-1.4181 |
|
-0.8227 |
-0.1841 |
-1.4396 |
| C11 |
-2.1115 |
-0.0334 |
0.1239 |
|
-1.9349 |
0.8463 |
0.1224 |
| H12 |
-2.2430 |
-0.1439 |
1.2019 |
|
-2.1184 |
0.7618 |
1.1951 |
| H13 |
-2.1424 |
1.0275 |
-0.1135 |
|
-1.5166 |
1.8311 |
-0.0726 |
| H14 |
-2.9562 |
-0.5161 |
-0.3673 |
|
-2.8956 |
0.7782 |
-0.3877 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0880 |
1.0863 |
1.0916 |
1.5346 |
2.1779 |
2.7890 |
2.5753 |
2.7157 |
2.8321 |
3.9615 |
4.2396 |
4.3396 |
4.7430 |
| H2 |
1.0880 |
| 1.7651 |
1.7693 |
2.1744 |
3.0771 |
3.0021 |
2.8148 |
3.0224 |
2.6375 |
4.2926 |
4.8030 |
4.5898 |
4.9451 |
| H3 |
1.0863 |
1.7651 |
| 1.7684 |
2.1782 |
2.5070 |
2.9300 |
3.5155 |
3.7280 |
3.8074 |
4.7626 |
4.9241 |
5.0148 |
5.6437 |
| H4 |
1.0916 |
1.7693 |
1.7684 |
| 2.1532 |
2.5306 |
3.7706 |
2.8316 |
2.5288 |
3.2209 |
4.2256 |
4.3767 |
4.8316 |
4.8831 |
| C5 |
1.5346 |
2.1744 |
2.1782 |
2.1532 |
|
1.0831 |
1.9088 |
1.5384 |
2.1233 |
2.1567 |
2.5915 |
2.8397 |
2.8893 |
3.5226 |
| H6 |
2.1779 |
3.0771 |
2.5070 |
2.5306 |
1.0831 |
| 2.3904 |
2.1793 |
2.5606 |
3.0600 |
2.7652 |
2.5807 |
3.1059 |
3.7701 |
| Cl7 |
2.7890 |
3.0021 |
2.9300 |
3.7706 |
1.9088 |
2.3904 |
| 2.8202 |
3.7731 |
2.9551 |
3.3253 |
3.7332 |
2.9312 |
4.2938 |
| C8 |
2.5753 |
2.8148 |
3.5155 |
2.8316 |
1.5384 |
2.1793 |
2.8202 |
|
1.0931 |
1.0889 |
1.5438 |
2.1871 |
2.1875 |
2.1765 |
| H9 |
2.7157 |
3.0224 |
3.7280 |
2.5288 |
2.1233 |
2.5606 |
3.7731 |
1.0931 |
| 1.7540 |
2.1652 |
2.5261 |
3.0764 |
2.4860 |
| H10 |
2.8321 |
2.6375 |
3.8074 |
3.2209 |
2.1567 |
3.0600 |
2.9551 |
1.0889 |
1.7540 |
| 2.1768 |
3.0847 |
2.5320 |
2.5158 |
| C11 |
3.9615 |
4.2926 |
4.7626 |
4.2256 |
2.5915 |
2.7652 |
3.3253 |
1.5438 |
2.1652 |
2.1768 |
|
1.0916 |
1.0876 |
1.0899 |
| H12 |
4.2396 |
4.8030 |
4.9241 |
4.3767 |
2.8397 |
2.5807 |
3.7332 |
2.1871 |
2.5261 |
3.0847 |
1.0916 |
| 1.7643 |
1.7634 |
| H13 |
4.3396 |
4.5898 |
5.0148 |
4.8316 |
2.8893 |
3.1059 |
2.9312 |
2.1875 |
3.0764 |
2.5320 |
1.0876 |
1.7643 |
| 1.7634 |
| H14 |
4.7430 |
4.9451 |
5.6437 |
4.8831 |
3.5226 |
3.7701 |
4.2938 |
2.1765 |
2.4860 |
2.5158 |
1.0899 |
1.7634 |
1.7634 |
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Maximum atom distance is 5.6437Å
between atoms H3 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
Cl7 |
107.687 |
|
C1 |
C5 |
C8 |
113.873 |
|
C5 |
C8 |
C11 |
114.449 |
|
Cl7 |
C5 |
C8 |
109.321 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.444 |
|
H2 |
C1 |
H3 |
108.543 |
|
H2 |
C1 |
H4 |
108.538 |
|
H2 |
C1 |
C5 |
110.866 |
|
H3 |
C1 |
H4 |
108.572 |
|
H3 |
C1 |
C5 |
111.274 |
|
H4 |
C1 |
C5 |
108.980 |
|
C5 |
C8 |
H9 |
106.351 |
|
C5 |
C8 |
H10 |
109.150 |
|
H6 |
C5 |
Cl7 |
102.537 |
|
H6 |
C5 |
C8 |
111.282 |
|
C8 |
C11 |
H12 |
111.012 |
|
C8 |
C11 |
H13 |
111.286 |
|
C8 |
C11 |
H14 |
110.274 |
|
H9 |
C8 |
H10 |
107.000 |
|
H9 |
C8 |
C11 |
109.205 |
|
H10 |
C8 |
C11 |
110.359 |
|
H12 |
C11 |
H13 |
108.116 |
|
H12 |
C11 |
H14 |
107.872 |
|
H13 |
C11 |
H14 |
108.159 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.