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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 CHClCHCH2CH3 ((E)-1-Chloro-1-butene)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+ INChIKey=DUDKKPVINWLFBI-ONEGZZNKSA-N
B3LYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.2908 |
-0.8364 |
1.1288 |
|
-0.2952 |
-0.6903 |
1.2226 |
| C2 |
0.4097 |
-0.0027 |
0.4205 |
|
-0.4083 |
0.0525 |
0.4186 |
| H3 |
-0.6209 |
1.2983 |
-0.9689 |
|
0.6303 |
1.1648 |
-1.1206 |
| Cl4 |
-2.3123 |
-0.1987 |
-0.0252 |
|
2.3102 |
-0.2238 |
-0.0059 |
| C5 |
-0.6511 |
0.4720 |
-0.2437 |
|
0.6549 |
0.4324 |
-0.3006 |
| H6 |
1.8044 |
1.4088 |
-0.4611 |
|
-1.7921 |
1.3607 |
-0.6246 |
| H7 |
2.1924 |
0.9312 |
1.2136 |
|
-2.1791 |
1.0937 |
1.0964 |
| C8 |
1.8292 |
0.5554 |
0.2381 |
|
-1.8228 |
0.5988 |
0.1729 |
| H9 |
3.8298 |
-0.1035 |
-0.3845 |
|
-3.8319 |
-0.1105 |
-0.3608 |
| H10 |
2.8662 |
-1.3818 |
0.4087 |
|
-2.8782 |
-1.2929 |
0.5795 |
| H11 |
2.5010 |
-0.9031 |
-1.2728 |
|
-2.5141 |
-1.0254 |
-1.1484 |
| C12 |
2.8198 |
-0.5306 |
-0.2875 |
|
-2.8259 |
-0.5329 |
-0.2149 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
Cl4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.1003 |
3.1286 |
2.9180 |
2.1173 |
3.1399 |
2.5976 |
2.2576 |
3.9181 |
2.7292 |
3.2645 |
2.9147 |
| C2 |
1.1003 |
| 2.1645 |
2.7652 |
1.3386 |
2.1713 |
2.1632 |
1.5361 |
3.5150 |
2.8172 |
2.8375 |
2.5668 |
| H3 |
3.1286 |
2.1645 |
| 2.4480 |
1.0998 |
2.4804 |
3.5795 |
2.8305 |
4.7027 |
4.6087 |
3.8321 |
3.9557 |
| Cl4 |
2.9180 |
2.7652 |
2.4480 |
| 1.8048 |
4.4409 |
4.8067 |
4.2178 |
6.1534 |
5.3297 |
5.0221 |
5.1496 |
| C5 |
2.1173 |
1.3386 |
1.0998 |
1.8048 |
| 2.6371 |
3.2280 |
2.5280 |
4.5199 |
4.0291 |
3.5897 |
3.6131 |
| H6 |
3.1399 |
2.1713 |
2.4804 |
4.4409 |
2.6371 |
| 1.7841 |
1.1034 |
2.5288 |
3.1098 |
2.5473 |
2.1959 |
| H7 |
2.5976 |
2.1632 |
3.5795 |
4.8067 |
3.2280 |
1.7841 |
|
1.1067 |
2.5111 |
2.5401 |
3.1051 |
2.1872 |
| C8 |
2.2576 |
1.5361 |
2.8305 |
4.2178 |
2.5280 |
1.1034 |
1.1067 |
| 2.1965 |
2.2040 |
2.2049 |
1.5611 |
| H9 |
3.9181 |
3.5150 |
4.7027 |
6.1534 |
4.5199 |
2.5288 |
2.5111 |
2.1965 |
| 1.7866 |
1.7872 |
1.1009 |
| H10 |
2.7292 |
2.8172 |
4.6087 |
5.3297 |
4.0291 |
3.1098 |
2.5401 |
2.2040 |
1.7866 |
| 1.7860 |
1.1007 |
| H11 |
3.2645 |
2.8375 |
3.8321 |
5.0221 |
3.5897 |
2.5473 |
3.1051 |
2.2049 |
1.7872 |
1.7860 |
|
1.1005 |
| C12 |
2.9147 |
2.5668 |
3.9557 |
5.1496 |
3.6131 |
2.1959 |
2.1872 |
1.5611 |
1.1009 |
1.1007 |
1.1005 |
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Maximum atom distance is 6.1534Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
Cl4 |
122.517 |
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C2 |
C8 |
C12 |
111.937 |
|
C5 |
C2 |
C8 |
122.990 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
120.165 |
|
H1 |
C2 |
C8 |
116.843 |
|
C2 |
C5 |
H3 |
124.882 |
|
C2 |
C8 |
H6 |
109.604 |
|
C2 |
C8 |
H7 |
108.785 |
|
H3 |
C5 |
Cl4 |
112.601 |
|
H6 |
C8 |
H7 |
107.655 |
|
H6 |
C8 |
C12 |
109.807 |
|
H7 |
C8 |
C12 |
108.947 |
|
C8 |
C12 |
H9 |
109.999 |
|
C8 |
C12 |
H10 |
110.597 |
|
C8 |
C12 |
H11 |
110.677 |
|
H9 |
C12 |
H10 |
108.488 |
|
H9 |
C12 |
H11 |
108.552 |
|
H10 |
C12 |
H11 |
108.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.