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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
B2PLYP=FULLultrafine/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7721 |
0.8409 |
0.1041 |
|
0.7931 |
0.8265 |
0.0440 |
| C2 |
0.5195 |
0.1874 |
0.4552 |
|
-0.5129 |
0.2313 |
0.4423 |
| C3 |
1.6054 |
0.2329 |
-0.3335 |
|
-1.6004 |
0.2493 |
-0.3453 |
| C4 |
2.9303 |
-0.3898 |
-0.0058 |
|
-2.9390 |
-0.3160 |
0.0274 |
| Cl5 |
-2.1049 |
-0.4048 |
-0.1002 |
|
2.0938 |
-0.4632 |
-0.0765 |
| H6 |
-1.1352 |
1.5054 |
0.8949 |
|
1.1756 |
1.5349 |
0.7861 |
| H7 |
-0.7144 |
1.3827 |
-0.8449 |
|
0.7451 |
1.3027 |
-0.9400 |
| H8 |
0.5567 |
-0.3422 |
1.4108 |
|
-0.5596 |
-0.2298 |
1.4323 |
| H9 |
1.5336 |
0.7595 |
-1.2909 |
|
-1.5193 |
0.7065 |
-1.3371 |
| H10 |
2.9028 |
-0.8976 |
0.9666 |
|
-2.9203 |
-0.7559 |
1.0326 |
| H11 |
3.2152 |
-1.1243 |
-0.7736 |
|
-3.2450 |
-1.0945 |
-0.6871 |
| H12 |
3.7258 |
0.3696 |
0.0210 |
|
-3.7154 |
0.4631 |
0.0034 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4895 |
2.4927 |
3.9031 |
1.8357 |
1.0949 |
1.0942 |
2.2075 |
2.6961 |
4.1558 |
4.5311 |
4.5232 |
| C2 |
1.4895 |
|
1.3429 |
2.5214 |
2.7471 |
2.1607 |
2.1544 |
1.0932 |
2.0987 |
2.6681 |
3.2400 |
3.2407 |
| C3 |
2.4927 |
1.3429 |
|
1.5001 |
3.7720 |
3.2617 |
2.6391 |
2.1150 |
1.0950 |
2.1567 |
2.1511 |
2.1541 |
| C4 |
3.9031 |
2.5214 |
1.5001 |
| 5.0361 |
4.5751 |
4.1387 |
2.7646 |
2.2188 |
1.0974 |
1.1001 |
1.1001 |
| Cl5 |
1.8357 |
2.7471 |
3.7720 |
5.0361 |
| 2.3621 |
2.3840 |
3.0613 |
4.0015 |
5.1437 |
5.4106 |
5.8831 |
| H6 |
1.0949 |
2.1607 |
3.2617 |
4.5751 |
2.3621 |
| 1.7941 |
2.5578 |
3.5294 |
4.6994 |
5.3503 |
5.0678 |
| H7 |
1.0942 |
2.1544 |
2.6391 |
4.1387 |
2.3840 |
1.7941 |
| 3.1111 |
2.3750 |
4.6438 |
4.6617 |
4.6358 |
| H8 |
2.2075 |
1.0932 |
2.1150 |
2.7646 |
3.0613 |
2.5578 |
3.1111 |
| 3.0769 |
2.4514 |
3.5286 |
3.5328 |
| H9 |
2.6961 |
2.0987 |
1.0950 |
2.2188 |
4.0015 |
3.5294 |
2.3750 |
3.0769 |
| 3.1172 |
2.5776 |
2.5843 |
| H10 |
4.1558 |
2.6681 |
2.1567 |
1.0974 |
5.1437 |
4.6994 |
4.6438 |
2.4514 |
3.1172 |
| 1.7826 |
1.7825 |
| H11 |
4.5311 |
3.2400 |
2.1511 |
1.1001 |
5.4106 |
5.3503 |
4.6617 |
3.5286 |
2.5776 |
1.7826 |
| 1.7675 |
| H12 |
4.5232 |
3.2407 |
2.1541 |
1.1001 |
5.8831 |
5.0678 |
4.6358 |
3.5328 |
2.5843 |
1.7825 |
1.7675 |
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Maximum atom distance is 5.8831Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.222 |
|
C2 |
C1 |
Cl5 |
110.984 |
|
C2 |
C3 |
C4 |
124.878 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.627 |
|
C2 |
C1 |
H6 |
112.556 |
|
C2 |
C1 |
H7 |
112.082 |
|
C2 |
C3 |
H9 |
118.474 |
|
C3 |
C2 |
H8 |
120.150 |
|
C3 |
C4 |
H10 |
111.313 |
|
C3 |
C4 |
H11 |
110.699 |
|
C3 |
C4 |
H12 |
110.941 |
|
C4 |
C3 |
H9 |
116.648 |
|
Cl5 |
C1 |
H6 |
104.564 |
|
Cl5 |
C1 |
H7 |
106.129 |
|
H6 |
C1 |
H7 |
110.079 |
|
H10 |
C4 |
H11 |
108.420 |
|
H10 |
C4 |
H12 |
108.418 |
|
H11 |
C4 |
H12 |
106.900 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.