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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
HF/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7733 |
0.8203 |
0.1207 |
|
0.7920 |
0.8108 |
0.0284 |
| C2 |
0.5241 |
0.1573 |
0.4440 |
|
-0.5173 |
0.2157 |
0.4271 |
| C3 |
1.5967 |
0.2457 |
-0.3178 |
|
-1.5932 |
0.2463 |
-0.3345 |
| C4 |
2.9257 |
-0.3816 |
-0.0148 |
|
-2.9334 |
-0.3148 |
0.0404 |
| Cl5 |
-2.1010 |
-0.3924 |
-0.1064 |
|
2.0910 |
-0.4489 |
-0.0740 |
| H6 |
-1.1119 |
1.4591 |
0.9209 |
|
1.1503 |
1.5238 |
0.7539 |
| H7 |
-0.7230 |
1.3868 |
-0.7941 |
|
0.7474 |
1.2772 |
-0.9416 |
| H8 |
0.5510 |
-0.4080 |
1.3614 |
|
-0.5499 |
-0.2474 |
1.4000 |
| H9 |
1.5382 |
0.8072 |
-1.2385 |
|
-1.5291 |
0.7047 |
-1.3103 |
| H10 |
2.9053 |
-0.9311 |
0.9185 |
|
-2.9183 |
-0.7616 |
1.0271 |
| H11 |
3.2152 |
-1.0670 |
-0.8057 |
|
-3.2436 |
-1.0742 |
-0.6711 |
| H12 |
3.7031 |
0.3737 |
0.0530 |
|
-3.6935 |
0.4608 |
0.0308 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4924 |
2.4777 |
3.8917 |
1.8125 |
1.0784 |
1.0772 |
2.1913 |
2.6815 |
4.1516 |
4.5087 |
4.4991 |
| C2 |
1.4924 |
|
1.3185 |
2.5037 |
2.7379 |
2.1445 |
2.1447 |
1.0780 |
2.0692 |
2.6608 |
3.2098 |
3.2102 |
| C3 |
2.4777 |
1.3185 |
|
1.5005 |
3.7583 |
3.2161 |
2.6286 |
2.0834 |
1.0800 |
2.1508 |
2.1404 |
2.1426 |
| C4 |
3.8917 |
2.5037 |
1.5005 |
| 5.0275 |
4.5350 |
4.1288 |
2.7448 |
2.1990 |
1.0832 |
1.0859 |
1.0860 |
| Cl5 |
1.8125 |
2.7379 |
3.7583 |
5.0275 |
| 2.3370 |
2.3532 |
3.0311 |
3.9956 |
5.1384 |
5.4043 |
5.8566 |
| H6 |
1.0784 |
2.1445 |
3.2161 |
4.5350 |
2.3370 |
| 1.7600 |
2.5388 |
3.4801 |
4.6746 |
5.2997 |
5.0116 |
| H7 |
1.0772 |
2.1447 |
2.6286 |
4.1288 |
2.3532 |
1.7600 |
| 3.0807 |
2.3762 |
4.6336 |
4.6401 |
4.6189 |
| H8 |
2.1913 |
1.0780 |
2.0834 |
2.7448 |
3.0311 |
2.5388 |
3.0807 |
| 3.0350 |
2.4521 |
3.4970 |
3.5012 |
| H9 |
2.6815 |
2.0692 |
1.0800 |
2.1990 |
3.9956 |
3.4801 |
2.3762 |
3.0350 |
| 3.0892 |
2.5520 |
2.5579 |
| H10 |
4.1516 |
2.6608 |
2.1508 |
1.0832 |
5.1384 |
4.6746 |
4.6336 |
2.4521 |
3.0892 |
| 1.7571 |
1.7572 |
| H11 |
4.5087 |
3.2098 |
2.1404 |
1.0859 |
5.4043 |
5.2997 |
4.6401 |
3.4970 |
2.5520 |
1.7571 |
| 1.7468 |
| H12 |
4.4991 |
3.2102 |
2.1426 |
1.0860 |
5.8566 |
5.0116 |
4.6189 |
3.5012 |
2.5579 |
1.7572 |
1.7468 |
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Maximum atom distance is 5.8566Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.521 |
|
C2 |
C1 |
Cl5 |
111.513 |
|
C2 |
C3 |
C4 |
125.155 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.038 |
|
C2 |
C1 |
H6 |
112.052 |
|
C2 |
C1 |
H7 |
112.145 |
|
C2 |
C3 |
H9 |
118.904 |
|
C3 |
C2 |
H8 |
120.439 |
|
C3 |
C4 |
H10 |
111.678 |
|
C3 |
C4 |
H11 |
110.671 |
|
C3 |
C4 |
H12 |
110.847 |
|
C4 |
C3 |
H9 |
115.941 |
|
Cl5 |
C1 |
H6 |
105.028 |
|
Cl5 |
C1 |
H7 |
106.242 |
|
H6 |
C1 |
H7 |
109.465 |
|
H10 |
C4 |
H11 |
108.202 |
|
H10 |
C4 |
H12 |
108.203 |
|
H11 |
C4 |
H12 |
107.074 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.