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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 CH3CClCHCH3 (2-Butene, 2-chloro-, (Z)-)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2- INChIKey=YTKRILODNOEEPX-IHWYPQMZSA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2731 |
2.2150 |
0.0000 |
|
2.4931 |
-0.5581 |
0.0000 |
| Cl2 |
-1.8028 |
0.0168 |
0.0000 |
|
-1.2058 |
-1.3403 |
0.0000 |
| C3 |
0.7692 |
-1.9836 |
0.0000 |
|
-0.9425 |
1.9073 |
0.0000 |
| C4 |
0.2005 |
1.9836 |
0.0000 |
|
1.5978 |
-1.1925 |
0.0000 |
| H5 |
-0.2579 |
2.4419 |
0.8857 |
|
1.6259 |
-1.8401 |
0.8857 |
| H6 |
-0.2579 |
2.4419 |
-0.8857 |
|
1.6259 |
-1.8401 |
-0.8857 |
| C7 |
0.0000 |
0.4828 |
0.0000 |
|
0.3559 |
-0.3262 |
0.0000 |
| C8 |
0.9489 |
-0.4786 |
0.0000 |
|
0.2883 |
1.0229 |
0.0000 |
| H9 |
1.9790 |
-0.1105 |
0.0000 |
|
1.2558 |
1.5336 |
0.0000 |
| H10 |
-0.2870 |
-2.2653 |
0.0000 |
|
-1.8639 |
1.3190 |
0.0000 |
| H11 |
1.2480 |
-2.4288 |
-0.8843 |
|
-0.9472 |
2.5611 |
-0.8843 |
| H12 |
1.2480 |
-2.4288 |
0.8843 |
|
-0.9472 |
2.5611 |
0.8843 |
Atom - Atom Distances (Å)
| |
H1 |
Cl2 |
C3 |
C4 |
H5 |
H6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
| 3.7807 |
4.2287 |
1.0972 |
1.7832 |
1.7832 |
2.1497 |
2.7130 |
2.4303 |
4.7441 |
4.7273 |
4.7273 |
| Cl2 |
3.7807 |
| 3.2583 |
2.8075 |
3.0088 |
3.0088 |
1.8621 |
2.7960 |
3.7840 |
2.7396 |
4.0088 |
4.0088 |
| C3 |
4.2287 |
3.2583 |
| 4.0077 |
4.6287 |
4.6287 |
2.5835 |
1.5156 |
2.2298 |
1.0931 |
1.0998 |
1.0998 |
| C4 |
1.0972 |
2.8075 |
4.0077 |
|
1.0976 |
1.0976 |
1.5142 |
2.5735 |
2.7475 |
4.2768 |
4.6205 |
4.6205 |
| H5 |
1.7832 |
3.0088 |
4.6287 |
1.0976 |
| 1.7714 |
2.1655 |
3.2819 |
3.5076 |
4.7899 |
5.3967 |
5.0982 |
| H6 |
1.7832 |
3.0088 |
4.6287 |
1.0976 |
1.7714 |
| 2.1655 |
3.2819 |
3.5076 |
4.7899 |
5.0982 |
5.3967 |
| C7 |
2.1497 |
1.8621 |
2.5835 |
1.5142 |
2.1655 |
2.1655 |
|
1.3508 |
2.0661 |
2.7630 |
3.2889 |
3.2889 |
| C8 |
2.7130 |
2.7960 |
1.5156 |
2.5735 |
3.2819 |
3.2819 |
1.3508 |
|
1.0939 |
2.1725 |
2.1621 |
2.1621 |
| H9 |
2.4303 |
3.7840 |
2.2298 |
2.7475 |
3.5076 |
3.5076 |
2.0661 |
1.0939 |
| 3.1270 |
2.5867 |
2.5867 |
| H10 |
4.7441 |
2.7396 |
1.0931 |
4.2768 |
4.7899 |
4.7899 |
2.7630 |
2.1725 |
3.1270 |
| 1.7791 |
1.7791 |
| H11 |
4.7273 |
4.0088 |
1.0998 |
4.6205 |
5.3967 |
5.0982 |
3.2889 |
2.1621 |
2.5867 |
1.7791 |
| 1.7686 |
| H12 |
4.7273 |
4.0088 |
1.0998 |
4.6205 |
5.0982 |
5.3967 |
3.2889 |
2.1621 |
2.5867 |
1.7791 |
1.7686 |
|
Maximum atom distance is 5.3967Å
between atoms H5 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C7 |
C4 |
112.104 |
|
Cl2 |
C7 |
C8 |
120.132 |
|
C3 |
C8 |
C7 |
128.564 |
|
C4 |
C7 |
C8 |
127.765 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H5 |
108.678 |
|
H1 |
C4 |
H6 |
108.678 |
|
H1 |
C4 |
C7 |
109.782 |
|
C3 |
C8 |
H9 |
116.476 |
|
H5 |
C4 |
H6 |
107.599 |
|
H5 |
C4 |
C7 |
111.013 |
|
H6 |
C4 |
C7 |
111.013 |
|
C7 |
C8 |
H9 |
114.960 |
|
C8 |
C3 |
H10 |
111.744 |
|
C8 |
C3 |
H11 |
110.508 |
|
C8 |
C3 |
H12 |
110.508 |
|
H10 |
C3 |
H11 |
108.445 |
|
H10 |
C3 |
H12 |
108.445 |
|
H11 |
C3 |
H12 |
107.040 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.