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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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N
BLYP/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7658 |
0.8712 |
0.0588 |
|
0.7882 |
0.8529 |
0.0151 |
| C2 |
0.5326 |
0.2504 |
0.4559 |
|
-0.5250 |
0.2863 |
0.4435 |
| C3 |
1.6124 |
0.1954 |
-0.3538 |
|
-1.6076 |
0.2195 |
-0.3615 |
| C4 |
2.9479 |
-0.3999 |
0.0147 |
|
-2.9572 |
-0.3220 |
0.0371 |
| Cl5 |
-2.1244 |
-0.4236 |
-0.0784 |
|
2.1125 |
-0.4819 |
-0.0595 |
| H6 |
-1.1565 |
1.5742 |
0.8115 |
|
1.1986 |
1.5817 |
0.7319 |
| H7 |
-0.7223 |
1.3507 |
-0.9313 |
|
0.7549 |
1.2840 |
-0.9973 |
| H8 |
0.5831 |
-0.1735 |
1.4704 |
|
-0.5841 |
-0.0857 |
1.4777 |
| H9 |
1.5298 |
0.6147 |
-1.3703 |
|
-1.5164 |
0.5861 |
-1.3975 |
| H10 |
2.9457 |
-0.7998 |
1.0446 |
|
-2.9631 |
-0.6707 |
1.0855 |
| H11 |
3.2159 |
-1.2220 |
-0.6789 |
|
-3.2480 |
-1.1700 |
-0.6149 |
| H12 |
3.7560 |
0.3545 |
-0.0653 |
|
-3.7457 |
0.4482 |
-0.0791 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4930 |
2.5065 |
3.9254 |
1.8818 |
1.1016 |
1.1009 |
2.2143 |
2.7162 |
4.1880 |
4.5585 |
4.5529 |
| C2 |
1.4930 |
|
1.3507 |
2.5398 |
2.7928 |
2.1754 |
2.1702 |
1.1006 |
2.1124 |
2.6968 |
3.2643 |
3.2669 |
| C3 |
2.5065 |
1.3507 |
|
1.5079 |
3.7977 |
3.3054 |
2.6681 |
2.1268 |
1.1027 |
2.1734 |
2.1647 |
2.1688 |
| C4 |
3.9254 |
2.5398 |
1.5079 |
| 5.0732 |
4.6236 |
4.1748 |
2.7861 |
2.2268 |
1.1048 |
1.1085 |
1.1084 |
| Cl5 |
1.8818 |
2.7928 |
3.7977 |
5.0732 |
| 2.3917 |
2.4169 |
3.1292 |
4.0125 |
5.2066 |
5.4330 |
5.9317 |
| H6 |
1.1016 |
2.1754 |
3.3054 |
4.6236 |
2.3917 |
| 1.8099 |
2.5524 |
3.5913 |
4.7454 |
5.3998 |
5.1371 |
| H7 |
1.1009 |
2.1702 |
2.6681 |
4.1748 |
2.4169 |
1.8099 |
| 3.1297 |
2.4096 |
4.6886 |
4.7108 |
4.6688 |
| H8 |
2.2143 |
1.1006 |
2.1268 |
2.7861 |
3.1292 |
2.5524 |
3.1297 |
| 3.0963 |
2.4811 |
3.5568 |
3.5644 |
| H9 |
2.7162 |
2.1124 |
1.1027 |
2.2268 |
4.0125 |
3.5913 |
2.4096 |
3.0963 |
| 3.1365 |
2.5874 |
2.5937 |
| H10 |
4.1880 |
2.6968 |
2.1734 |
1.1048 |
5.2066 |
4.7454 |
4.6886 |
2.4811 |
3.1365 |
| 1.7949 |
1.7947 |
| H11 |
4.5585 |
3.2643 |
2.1647 |
1.1085 |
5.4330 |
5.3998 |
4.7108 |
3.5568 |
2.5874 |
1.7949 |
| 1.7758 |
| H12 |
4.5529 |
3.2669 |
2.1688 |
1.1084 |
5.9317 |
5.1371 |
4.6688 |
3.5644 |
2.5937 |
1.7947 |
1.7758 |
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Maximum atom distance is 5.9317Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.552 |
|
C2 |
C1 |
Cl5 |
111.172 |
|
C2 |
C3 |
C4 |
125.279 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.433 |
|
C2 |
C1 |
H6 |
113.084 |
|
C2 |
C1 |
H7 |
112.703 |
|
C2 |
C3 |
H9 |
118.503 |
|
C3 |
C2 |
H8 |
120.014 |
|
C3 |
C4 |
H10 |
111.655 |
|
C3 |
C4 |
H11 |
110.734 |
|
C3 |
C4 |
H12 |
111.065 |
|
C4 |
C3 |
H9 |
116.218 |
|
Cl5 |
C1 |
H6 |
103.464 |
|
Cl5 |
C1 |
H7 |
105.226 |
|
H6 |
C1 |
H7 |
110.523 |
|
H10 |
C4 |
H11 |
108.379 |
|
H10 |
C4 |
H12 |
108.364 |
|
H11 |
C4 |
H12 |
106.455 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.