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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7719 |
0.8391 |
0.0898 |
|
0.7913 |
0.8257 |
0.0010 |
| C2 |
0.5242 |
0.2037 |
0.4574 |
|
-0.5164 |
0.2612 |
0.4367 |
| C3 |
1.6084 |
0.2145 |
-0.3406 |
|
-1.6053 |
0.2163 |
-0.3537 |
| C4 |
2.9391 |
-0.3859 |
0.0002 |
|
-2.9470 |
-0.3154 |
0.0518 |
| Cl5 |
-2.1144 |
-0.4065 |
-0.0935 |
|
2.1040 |
-0.4630 |
-0.0608 |
| H6 |
-1.1384 |
1.5298 |
0.8655 |
|
1.1785 |
1.5827 |
0.7011 |
| H7 |
-0.7128 |
1.3718 |
-0.8714 |
|
0.7380 |
1.2596 |
-1.0090 |
| H8 |
0.5683 |
-0.2879 |
1.4384 |
|
-0.5651 |
-0.1275 |
1.4626 |
| H9 |
1.5303 |
0.7018 |
-1.3241 |
|
-1.5226 |
0.5996 |
-1.3819 |
| H10 |
2.9318 |
-0.8579 |
0.9965 |
|
-2.9439 |
-0.6841 |
1.0908 |
| H11 |
3.2284 |
-1.1530 |
-0.7424 |
|
-3.2586 |
-1.1468 |
-0.6079 |
| H12 |
3.7391 |
0.3780 |
-0.0138 |
|
-3.7295 |
0.4615 |
-0.0361 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4895 |
2.4983 |
3.9090 |
1.8405 |
1.1015 |
1.1006 |
2.2102 |
2.7052 |
4.1736 |
4.5457 |
4.5357 |
| C2 |
1.4895 |
|
1.3463 |
2.5276 |
2.7637 |
2.1654 |
2.1588 |
1.0981 |
2.1057 |
2.6860 |
3.2548 |
3.2539 |
| C3 |
2.4983 |
1.3463 |
|
1.4991 |
3.7824 |
3.2756 |
2.6475 |
2.1211 |
1.1004 |
2.1655 |
2.1578 |
2.1617 |
| C4 |
3.9090 |
2.5276 |
1.4991 |
| 5.0545 |
4.5875 |
4.1455 |
2.7747 |
2.2185 |
1.1025 |
1.1062 |
1.1062 |
| Cl5 |
1.8405 |
2.7637 |
3.7824 |
5.0545 |
| 2.3710 |
2.3942 |
3.0915 |
4.0033 |
5.1823 |
5.4336 |
5.9064 |
| H6 |
1.1015 |
2.1654 |
3.2756 |
4.5875 |
2.3710 |
| 1.7953 |
2.5583 |
3.5499 |
4.7207 |
5.3714 |
5.0882 |
| H7 |
1.1006 |
2.1588 |
2.6475 |
4.1455 |
2.3942 |
1.7953 |
| 3.1194 |
2.3843 |
4.6630 |
4.6824 |
4.6413 |
| H8 |
2.2102 |
1.0981 |
2.1211 |
2.7747 |
3.0915 |
2.5583 |
3.1194 |
| 3.0881 |
2.4712 |
3.5469 |
3.5505 |
| H9 |
2.7052 |
2.1057 |
1.1004 |
2.2185 |
4.0033 |
3.5499 |
2.3843 |
3.0881 |
| 3.1276 |
2.5812 |
2.5885 |
| H10 |
4.1736 |
2.6860 |
2.1655 |
1.1025 |
5.1823 |
4.7207 |
4.6630 |
2.4712 |
3.1276 |
| 1.7885 |
1.7888 |
| H11 |
4.5457 |
3.2548 |
2.1578 |
1.1062 |
5.4336 |
5.3714 |
4.6824 |
3.5469 |
2.5812 |
1.7885 |
| 1.7708 |
| H12 |
4.5357 |
3.2539 |
2.1617 |
1.1062 |
5.9064 |
5.0882 |
4.6413 |
3.5505 |
2.5885 |
1.7888 |
1.7708 |
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Maximum atom distance is 5.9064Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.438 |
|
C2 |
C1 |
Cl5 |
111.755 |
|
C2 |
C3 |
C4 |
125.232 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.512 |
|
C2 |
C1 |
H6 |
112.531 |
|
C2 |
C1 |
H7 |
112.043 |
|
C2 |
C3 |
H9 |
118.433 |
|
C3 |
C2 |
H8 |
120.050 |
|
C3 |
C4 |
H10 |
111.781 |
|
C3 |
C4 |
H11 |
110.934 |
|
C3 |
C4 |
H12 |
111.253 |
|
C4 |
C3 |
H9 |
116.334 |
|
Cl5 |
C1 |
H6 |
104.587 |
|
Cl5 |
C1 |
H7 |
106.248 |
|
H6 |
C1 |
H7 |
109.232 |
|
H10 |
C4 |
H11 |
108.147 |
|
H10 |
C4 |
H12 |
108.171 |
|
H11 |
C4 |
H12 |
106.336 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.