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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7877 |
0.8293 |
0.1027 |
|
0.8077 |
0.8158 |
0.0284 |
| C2 |
0.5098 |
0.1880 |
0.4576 |
|
-0.5029 |
0.2390 |
0.4412 |
| C3 |
1.5896 |
0.2346 |
-0.3364 |
|
-1.5853 |
0.2430 |
-0.3507 |
| C4 |
2.9149 |
-0.3842 |
-0.0053 |
|
-2.9232 |
-0.3128 |
0.0365 |
| Cl5 |
-2.0802 |
-0.4043 |
-0.1004 |
|
2.0695 |
-0.4615 |
-0.0713 |
| H6 |
-1.1338 |
1.5011 |
0.8897 |
|
1.1736 |
1.5445 |
0.7535 |
| H7 |
-0.7108 |
1.3770 |
-0.8374 |
|
0.7391 |
1.2821 |
-0.9552 |
| H8 |
0.5516 |
-0.3360 |
1.4113 |
|
-0.5523 |
-0.1997 |
1.4367 |
| H9 |
1.5110 |
0.7549 |
-1.2917 |
|
-1.4991 |
0.6769 |
-1.3476 |
| H10 |
2.8827 |
-0.8843 |
0.9661 |
|
-2.8981 |
-0.7279 |
1.0472 |
| H11 |
3.1985 |
-1.1206 |
-0.7645 |
|
-3.2281 |
-1.1048 |
-0.6556 |
| H12 |
3.7040 |
0.3747 |
0.0220 |
|
-3.6939 |
0.4644 |
0.0005 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4902 |
2.4896 |
3.8978 |
1.7983 |
1.0911 |
1.0907 |
2.2054 |
2.6896 |
4.1417 |
4.5215 |
4.5153 |
| C2 |
1.4902 |
|
1.3411 |
2.5152 |
2.7149 |
2.1477 |
2.1402 |
1.0890 |
2.0938 |
2.6531 |
3.2304 |
3.2291 |
| C3 |
2.4896 |
1.3411 |
|
1.4996 |
3.7325 |
3.2442 |
2.6168 |
2.1113 |
1.0906 |
2.1495 |
2.1467 |
2.1491 |
| C4 |
3.8978 |
2.5152 |
1.4996 |
| 4.9961 |
4.5549 |
4.1158 |
2.7558 |
2.2188 |
1.0930 |
1.0951 |
1.0951 |
| Cl5 |
1.7983 |
2.7149 |
3.7325 |
4.9961 |
| 2.3467 |
2.3646 |
3.0358 |
3.9573 |
5.0989 |
5.3684 |
5.8377 |
| H6 |
1.0911 |
2.1477 |
3.2442 |
4.5549 |
2.3467 |
| 1.7825 |
2.5471 |
3.5087 |
4.6721 |
5.3272 |
5.0424 |
| H7 |
1.0907 |
2.1402 |
2.6168 |
4.1158 |
2.3646 |
1.7825 |
| 3.0959 |
2.3516 |
4.6129 |
4.6396 |
4.6080 |
| H8 |
2.2054 |
1.0890 |
2.1113 |
2.7558 |
3.0358 |
2.5471 |
3.0959 |
| 3.0687 |
2.4358 |
3.5152 |
3.5175 |
| H9 |
2.6896 |
2.0938 |
1.0906 |
2.2188 |
3.9573 |
3.5087 |
2.3516 |
3.0687 |
| 3.1090 |
2.5774 |
2.5845 |
| H10 |
4.1417 |
2.6531 |
2.1495 |
1.0930 |
5.0989 |
4.6721 |
4.6129 |
2.4358 |
3.1090 |
| 1.7750 |
1.7750 |
| H11 |
4.5215 |
3.2304 |
2.1467 |
1.0951 |
5.3684 |
5.3272 |
4.6396 |
3.5152 |
2.5774 |
1.7750 |
| 1.7635 |
| H12 |
4.5153 |
3.2291 |
2.1491 |
1.0951 |
5.8377 |
5.0424 |
4.6080 |
3.5175 |
2.5845 |
1.7750 |
1.7635 |
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Maximum atom distance is 5.8377Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.029 |
|
C2 |
C1 |
Cl5 |
110.947 |
|
C2 |
C3 |
C4 |
124.503 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.682 |
|
C2 |
C1 |
H6 |
111.678 |
|
C2 |
C1 |
H7 |
111.100 |
|
C2 |
C3 |
H9 |
118.499 |
|
C3 |
C2 |
H8 |
120.290 |
|
C3 |
C4 |
H10 |
111.040 |
|
C3 |
C4 |
H11 |
110.687 |
|
C3 |
C4 |
H12 |
110.876 |
|
C4 |
C3 |
H9 |
116.998 |
|
Cl5 |
C1 |
H6 |
106.012 |
|
Cl5 |
C1 |
H7 |
107.324 |
|
H6 |
C1 |
H7 |
109.566 |
|
H10 |
C4 |
H11 |
108.426 |
|
H10 |
C4 |
H12 |
108.431 |
|
H11 |
C4 |
H12 |
107.254 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.