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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 CH2CClCH2CH3 (1-Butene, 2-chloro-)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-3-4(2)5/h2-3H2,1H3 INChIKey=HSEFPJMMKNHABB-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1314 |
-1.0941 |
0.0000 |
|
-2.3740 |
0.3221 |
0.0000 |
| H2 |
2.4865 |
-2.1330 |
0.0000 |
|
-3.0548 |
1.1835 |
0.0000 |
| H3 |
2.5446 |
-0.5984 |
0.8892 |
|
-2.5987 |
-0.2829 |
0.8892 |
| H4 |
2.5446 |
-0.5984 |
-0.8892 |
|
-2.5987 |
-0.2829 |
-0.8892 |
| C5 |
0.6040 |
-1.0629 |
0.0000 |
|
-0.9234 |
0.8012 |
0.0000 |
| H6 |
0.2113 |
-1.6066 |
-0.8752 |
|
-0.7341 |
1.4446 |
-0.8752 |
| H7 |
0.2113 |
-1.6066 |
0.8752 |
|
-0.7341 |
1.4446 |
0.8752 |
| C8 |
0.6316 |
1.4843 |
0.0000 |
|
-0.1014 |
-1.6099 |
0.0000 |
| H9 |
1.7205 |
1.5163 |
0.0000 |
|
-1.1176 |
-2.0025 |
0.0000 |
| C10 |
0.0000 |
0.3102 |
0.0000 |
|
0.1033 |
-0.2925 |
0.0000 |
| Cl11 |
-1.7654 |
0.2808 |
0.0000 |
|
1.7581 |
0.3230 |
0.0000 |
| H12 |
0.0907 |
2.4280 |
0.0000 |
|
0.7228 |
-2.3197 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
C10 |
Cl11 |
H12 |
| C1 |
|
1.0979 |
1.0987 |
1.0987 |
1.5276 |
2.1715 |
2.1715 |
2.9829 |
2.6425 |
2.5524 |
4.1322 |
4.0705 |
| H2 |
1.0979 |
| 1.7746 |
1.7746 |
2.1654 |
2.4940 |
2.4940 |
4.0652 |
3.7288 |
3.4860 |
4.8892 |
5.1519 |
| H3 |
1.0987 |
1.7746 |
| 1.7785 |
2.1845 |
3.0943 |
2.5419 |
2.9645 |
2.4375 |
2.8445 |
4.4877 |
3.9964 |
| H4 |
1.0987 |
1.7746 |
1.7785 |
| 2.1845 |
2.5419 |
3.0943 |
2.9645 |
2.4375 |
2.8445 |
4.4877 |
3.9964 |
| C5 |
1.5276 |
2.1654 |
2.1845 |
2.1845 |
|
1.1027 |
1.1027 |
2.5474 |
2.8104 |
1.5001 |
2.7239 |
3.5284 |
| H6 |
2.1715 |
2.4940 |
3.0943 |
2.5419 |
1.1027 |
| 1.7505 |
3.2399 |
3.5772 |
2.1178 |
2.8697 |
4.1302 |
| H7 |
2.1715 |
2.4940 |
2.5419 |
3.0943 |
1.1027 |
1.7505 |
| 3.2399 |
3.5772 |
2.1178 |
2.8697 |
4.1302 |
| C8 |
2.9829 |
4.0652 |
2.9645 |
2.9645 |
2.5474 |
3.2399 |
3.2399 |
|
1.0894 |
1.3332 |
2.6822 |
1.0877 |
| H9 |
2.6425 |
3.7288 |
2.4375 |
2.4375 |
2.8104 |
3.5772 |
3.5772 |
1.0894 |
| 2.1011 |
3.6983 |
1.8674 |
| C10 |
2.5524 |
3.4860 |
2.8445 |
2.8445 |
1.5001 |
2.1178 |
2.1178 |
1.3332 |
2.1011 |
| 1.7656 |
2.1197 |
| Cl11 |
4.1322 |
4.8892 |
4.4877 |
4.4877 |
2.7239 |
2.8697 |
2.8697 |
2.6822 |
3.6983 |
1.7656 |
| 2.8383 |
| H12 |
4.0705 |
5.1519 |
3.9964 |
3.9964 |
3.5284 |
4.1302 |
4.1302 |
1.0877 |
1.8674 |
2.1197 |
2.8383 |
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Maximum atom distance is 5.1519Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C10 |
114.915 |
|
C5 |
C10 |
C8 |
127.977 |
|
C5 |
C10 |
Cl11 |
112.788 |
|
C8 |
C10 |
Cl11 |
119.234 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.246 |
|
C1 |
C5 |
H7 |
110.246 |
|
H2 |
C1 |
H3 |
107.773 |
|
H2 |
C1 |
H4 |
107.773 |
|
H2 |
C1 |
C5 |
110.043 |
|
H3 |
C1 |
H4 |
108.060 |
|
H3 |
C1 |
C5 |
111.519 |
|
H4 |
C1 |
C5 |
111.519 |
|
H6 |
C5 |
H7 |
105.068 |
|
H6 |
C5 |
C10 |
107.934 |
|
H7 |
C5 |
C10 |
107.934 |
|
H9 |
C8 |
C10 |
119.956 |
|
H9 |
C8 |
H12 |
118.140 |
|
C10 |
C8 |
H12 |
121.903 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.