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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/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.2630 |
-0.9610 |
1.0270 |
|
0.2438 |
-0.6839 |
1.2330 |
| C2 |
-0.1848 |
-0.0816 |
0.3870 |
|
0.1896 |
0.0095 |
0.3932 |
| H3 |
-1.3180 |
1.2420 |
-0.8972 |
|
1.3503 |
0.9132 |
-1.1946 |
| Cl4 |
-2.9128 |
-0.4009 |
-0.0549 |
|
2.8909 |
-0.5393 |
0.0174 |
| C5 |
-1.2763 |
0.3836 |
-0.2371 |
|
1.2861 |
0.2510 |
-0.3393 |
| H6 |
1.1394 |
1.4204 |
-0.4139 |
|
-1.0858 |
1.3233 |
-0.7461 |
| H7 |
1.5127 |
0.9122 |
1.2350 |
|
-1.4443 |
1.2635 |
0.9813 |
| C8 |
1.1888 |
0.5461 |
0.2488 |
|
-1.1583 |
0.6467 |
0.1157 |
| H9 |
3.2307 |
0.0087 |
-0.3384 |
|
-3.2340 |
0.0765 |
-0.2959 |
| H10 |
2.3148 |
-1.3356 |
0.3730 |
|
-2.3616 |
-1.0881 |
0.7214 |
| H11 |
1.9704 |
-0.8125 |
-1.2873 |
|
-2.0315 |
-1.0153 |
-1.0207 |
| C12 |
2.2394 |
-0.4594 |
-0.2844 |
|
-2.2629 |
-0.4095 |
-0.1362 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
Cl4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0904 |
3.1095 |
2.9165 |
2.1054 |
3.1167 |
2.5895 |
2.2326 |
3.8743 |
2.6857 |
3.2196 |
2.8694 |
| C2 |
1.0904 |
| 2.1646 |
2.7820 |
1.3407 |
2.1566 |
2.1420 |
1.5165 |
3.4928 |
2.7966 |
2.8253 |
2.5437 |
| H3 |
3.1095 |
2.1646 |
| 2.4397 |
1.0836 |
2.5108 |
3.5591 |
2.8428 |
4.7459 |
4.6319 |
3.8970 |
3.9907 |
| Cl4 |
2.9165 |
2.7820 |
2.4397 |
| 1.8240 |
4.4572 |
4.7930 |
4.2205 |
6.1637 |
5.3278 |
5.0532 |
5.1577 |
| C5 |
2.1054 |
1.3407 |
1.0836 |
1.8240 |
| 2.6347 |
3.1976 |
2.5177 |
4.5237 |
4.0279 |
3.6159 |
3.6157 |
| H6 |
3.1167 |
2.1566 |
2.5108 |
4.4572 |
2.6347 |
| 1.7653 |
1.0982 |
2.5243 |
3.0978 |
2.5375 |
2.1818 |
| H7 |
2.5895 |
2.1420 |
3.5591 |
4.7930 |
3.1976 |
1.7653 |
|
1.1007 |
2.4987 |
2.5375 |
3.0897 |
2.1721 |
| C8 |
2.2326 |
1.5165 |
2.8428 |
4.2205 |
2.5177 |
1.0982 |
1.1007 |
| 2.1915 |
2.1964 |
2.1946 |
1.5489 |
| H9 |
3.8743 |
3.4928 |
4.7459 |
6.1637 |
4.5237 |
2.5243 |
2.4987 |
2.1915 |
| 1.7754 |
1.7785 |
1.0975 |
| H10 |
2.6857 |
2.7966 |
4.6319 |
5.3278 |
4.0279 |
3.0978 |
2.5375 |
2.1964 |
1.7754 |
| 1.7746 |
1.0981 |
| H11 |
3.2196 |
2.8253 |
3.8970 |
5.0532 |
3.6159 |
2.5375 |
3.0897 |
2.1946 |
1.7785 |
1.7746 |
|
1.0967 |
| C12 |
2.8694 |
2.5437 |
3.9907 |
5.1577 |
3.6157 |
2.1818 |
2.1721 |
1.5489 |
1.0975 |
1.0981 |
1.0967 |
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Maximum atom distance is 6.1637Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
Cl4 |
122.326 |
|
C2 |
C8 |
C12 |
112.156 |
|
C5 |
C2 |
C8 |
123.460 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
119.650 |
|
H1 |
C2 |
C8 |
116.888 |
|
C2 |
C5 |
H3 |
126.143 |
|
C2 |
C8 |
H6 |
110.109 |
|
C2 |
C8 |
H7 |
108.814 |
|
H3 |
C5 |
Cl4 |
111.532 |
|
H6 |
C8 |
H7 |
106.800 |
|
H6 |
C8 |
C12 |
109.850 |
|
H7 |
C8 |
C12 |
108.953 |
|
C8 |
C12 |
H9 |
110.654 |
|
C8 |
C12 |
H10 |
111.004 |
|
C8 |
C12 |
H11 |
110.940 |
|
H9 |
C12 |
H10 |
107.921 |
|
H9 |
C12 |
H11 |
108.298 |
|
H10 |
C12 |
H11 |
107.904 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.