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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
mPW1PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7720 |
0.8226 |
0.1075 |
|
0.7931 |
0.8078 |
0.0491 |
| C2 |
0.5199 |
0.1766 |
0.4526 |
|
-0.5133 |
0.2205 |
0.4408 |
| C3 |
1.5989 |
0.2296 |
-0.3291 |
|
-1.5939 |
0.2476 |
-0.3401 |
| C4 |
2.9226 |
-0.3804 |
-0.0083 |
|
-2.9314 |
-0.3047 |
0.0250 |
| Cl5 |
-2.1001 |
-0.3966 |
-0.1014 |
|
2.0888 |
-0.4565 |
-0.0792 |
| H6 |
-1.1227 |
1.4906 |
0.8956 |
|
1.1641 |
1.5190 |
0.7886 |
| H7 |
-0.7109 |
1.3768 |
-0.8289 |
|
0.7422 |
1.2981 |
-0.9230 |
| H8 |
0.5584 |
-0.3541 |
1.4013 |
|
-0.5613 |
-0.2430 |
1.4237 |
| H9 |
1.5265 |
0.7568 |
-1.2803 |
|
-1.5121 |
0.7066 |
-1.3253 |
| H10 |
2.9080 |
-0.8917 |
0.9562 |
|
-2.9257 |
-0.7491 |
1.0223 |
| H11 |
3.2138 |
-1.1058 |
-0.7754 |
|
-3.2442 |
-1.0732 |
-0.6899 |
| H12 |
3.7111 |
0.3793 |
0.0188 |
|
-3.7001 |
0.4751 |
0.0020 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4850 |
2.4826 |
3.8872 |
1.8149 |
1.0910 |
1.0899 |
2.1974 |
2.6857 |
4.1474 |
4.5149 |
4.5058 |
| C2 |
1.4850 |
|
1.3335 |
2.5091 |
2.7386 |
2.1496 |
2.1442 |
1.0878 |
2.0863 |
2.6642 |
3.2264 |
3.2269 |
| C3 |
2.4826 |
1.3335 |
|
1.4924 |
3.7585 |
3.2399 |
2.6269 |
2.1019 |
1.0899 |
2.1502 |
2.1425 |
2.1459 |
| C4 |
3.8872 |
2.5091 |
1.4924 |
| 5.0235 |
4.5477 |
4.1186 |
2.7527 |
2.2046 |
1.0918 |
1.0952 |
1.0952 |
| Cl5 |
1.8149 |
2.7386 |
3.7585 |
5.0235 |
| 2.3475 |
2.3673 |
3.0541 |
3.9840 |
5.1424 |
5.4031 |
5.8639 |
| H6 |
1.0910 |
2.1496 |
3.2399 |
4.5477 |
2.3475 |
| 1.7766 |
2.5466 |
3.5058 |
4.6825 |
5.3233 |
5.0367 |
| H7 |
1.0899 |
2.1442 |
2.6269 |
4.1186 |
2.3673 |
1.7766 |
| 3.0953 |
2.3651 |
4.6291 |
4.6442 |
4.6116 |
| H8 |
2.1974 |
1.0878 |
2.1019 |
2.7527 |
3.0541 |
2.5466 |
3.0953 |
| 3.0598 |
2.4511 |
3.5148 |
3.5197 |
| H9 |
2.6857 |
2.0863 |
1.0899 |
2.2046 |
3.9840 |
3.5058 |
2.3651 |
3.0598 |
| 3.1029 |
2.5634 |
2.5695 |
| H10 |
4.1474 |
2.6642 |
2.1502 |
1.0918 |
5.1424 |
4.6825 |
4.6291 |
2.4511 |
3.1029 |
| 1.7714 |
1.7717 |
| H11 |
4.5149 |
3.2264 |
2.1425 |
1.0952 |
5.4031 |
5.3233 |
4.6442 |
3.5148 |
2.5634 |
1.7714 |
| 1.7560 |
| H12 |
4.5058 |
3.2269 |
2.1459 |
1.0952 |
5.8639 |
5.0367 |
4.6116 |
3.5197 |
2.5695 |
1.7717 |
1.7560 |
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Maximum atom distance is 5.8639Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.394 |
|
C2 |
C1 |
Cl5 |
111.788 |
|
C2 |
C3 |
C4 |
125.129 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.466 |
|
C2 |
C1 |
H6 |
112.219 |
|
C2 |
C1 |
H7 |
111.843 |
|
C2 |
C3 |
H9 |
118.496 |
|
C3 |
C2 |
H8 |
120.138 |
|
C3 |
C4 |
H10 |
111.683 |
|
C3 |
C4 |
H11 |
110.853 |
|
C3 |
C4 |
H12 |
111.123 |
|
C4 |
C3 |
H9 |
116.375 |
|
Cl5 |
C1 |
H6 |
105.027 |
|
Cl5 |
C1 |
H7 |
106.482 |
|
H6 |
C1 |
H7 |
109.102 |
|
H10 |
C4 |
H11 |
108.186 |
|
H10 |
C4 |
H12 |
108.214 |
|
H11 |
C4 |
H12 |
106.584 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.