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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
MP2=FULL/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7871 |
0.8290 |
0.1008 |
|
0.8071 |
0.8154 |
0.0265 |
| C2 |
0.5092 |
0.1904 |
0.4574 |
|
-0.5022 |
0.2414 |
0.4407 |
| C3 |
1.5876 |
0.2329 |
-0.3368 |
|
-1.5833 |
0.2412 |
-0.3510 |
| C4 |
2.9113 |
-0.3839 |
-0.0045 |
|
-2.9196 |
-0.3125 |
0.0372 |
| Cl5 |
-2.0774 |
-0.4046 |
-0.0996 |
|
2.0667 |
-0.4617 |
-0.0703 |
| H6 |
-1.1338 |
1.5025 |
0.8857 |
|
1.1736 |
1.5455 |
0.7493 |
| H7 |
-0.7103 |
1.3743 |
-0.8401 |
|
0.7386 |
1.2792 |
-0.9578 |
| H8 |
0.5516 |
-0.3293 |
1.4129 |
|
-0.5522 |
-0.1927 |
1.4377 |
| H9 |
1.5083 |
0.7489 |
-1.2939 |
|
-1.4965 |
0.6706 |
-1.3494 |
| H10 |
2.8802 |
-0.8797 |
0.9685 |
|
-2.8954 |
-0.7231 |
1.0493 |
| H11 |
3.1944 |
-1.1234 |
-0.7604 |
|
-3.2239 |
-1.1074 |
-0.6511 |
| H12 |
3.7004 |
0.3743 |
0.0188 |
|
-3.6904 |
0.4637 |
-0.0028 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4884 |
2.4872 |
3.8936 |
1.7964 |
1.0907 |
1.0902 |
2.2035 |
2.6872 |
4.1378 |
4.5173 |
4.5113 |
| C2 |
1.4884 |
|
1.3400 |
2.5126 |
2.7119 |
2.1457 |
2.1383 |
1.0886 |
2.0922 |
2.6511 |
3.2279 |
3.2265 |
| C3 |
2.4872 |
1.3400 |
|
1.4977 |
3.7276 |
3.2422 |
2.6146 |
2.1098 |
1.0902 |
2.1477 |
2.1449 |
2.1473 |
| C4 |
3.8936 |
2.5126 |
1.4977 |
| 4.9896 |
4.5512 |
4.1116 |
2.7533 |
2.2168 |
1.0925 |
1.0947 |
1.0947 |
| Cl5 |
1.7964 |
2.7119 |
3.7276 |
4.9896 |
| 2.3448 |
2.3627 |
3.0340 |
3.9515 |
5.0935 |
5.3614 |
5.8313 |
| H6 |
1.0907 |
2.1457 |
3.2422 |
4.5512 |
2.3448 |
| 1.7816 |
2.5443 |
3.5070 |
4.6683 |
5.3233 |
5.0392 |
| H7 |
1.0902 |
2.1383 |
2.6146 |
4.1116 |
2.3627 |
1.7816 |
| 3.0937 |
2.3493 |
4.6090 |
4.6359 |
4.6035 |
| H8 |
2.2035 |
1.0886 |
2.1098 |
2.7533 |
3.0340 |
2.5443 |
3.0937 |
| 3.0668 |
2.4337 |
3.5126 |
3.5149 |
| H9 |
2.6872 |
2.0922 |
1.0902 |
2.2168 |
3.9515 |
3.5070 |
2.3493 |
3.0668 |
| 3.1069 |
2.5754 |
2.5825 |
| H10 |
4.1378 |
2.6511 |
2.1477 |
1.0925 |
5.0935 |
4.6683 |
4.6090 |
2.4337 |
3.1069 |
| 1.7741 |
1.7741 |
| H11 |
4.5173 |
3.2279 |
2.1449 |
1.0947 |
5.3614 |
5.3233 |
4.6359 |
3.5126 |
2.5754 |
1.7741 |
| 1.7625 |
| H12 |
4.5113 |
3.2265 |
2.1473 |
1.0947 |
5.8313 |
5.0392 |
4.6035 |
3.5149 |
2.5825 |
1.7741 |
1.7625 |
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Maximum atom distance is 5.8313Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.048 |
|
C2 |
C1 |
Cl5 |
110.955 |
|
C2 |
C3 |
C4 |
124.523 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.683 |
|
C2 |
C1 |
H6 |
111.675 |
|
C2 |
C1 |
H7 |
111.098 |
|
C2 |
C3 |
H9 |
118.478 |
|
C3 |
C2 |
H8 |
120.269 |
|
C3 |
C4 |
H10 |
111.061 |
|
C3 |
C4 |
H11 |
110.706 |
|
C3 |
C4 |
H12 |
110.893 |
|
C4 |
C3 |
H9 |
116.999 |
|
Cl5 |
C1 |
H6 |
106.022 |
|
Cl5 |
C1 |
H7 |
107.327 |
|
H6 |
C1 |
H7 |
109.549 |
|
H10 |
C4 |
H11 |
108.410 |
|
H10 |
C4 |
H12 |
108.413 |
|
H11 |
C4 |
H12 |
107.230 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.