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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
MP4=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7821 |
0.8406 |
0.1181 |
|
0.8014 |
0.8304 |
0.0210 |
| C2 |
0.5150 |
0.1706 |
0.4586 |
|
-0.5078 |
0.2317 |
0.4395 |
| C3 |
1.6126 |
0.2483 |
-0.3311 |
|
-1.6090 |
0.2473 |
-0.3487 |
| C4 |
2.9425 |
-0.3906 |
-0.0115 |
|
-2.9505 |
-0.3220 |
0.0458 |
| Cl5 |
-2.1079 |
-0.4039 |
-0.1075 |
|
2.0976 |
-0.4615 |
-0.0725 |
| H6 |
-1.1403 |
1.4987 |
0.9247 |
|
1.1801 |
1.5648 |
0.7485 |
| H7 |
-0.7172 |
1.4020 |
-0.8264 |
|
0.7421 |
1.2857 |
-0.9793 |
| H8 |
0.5489 |
-0.3942 |
1.4004 |
|
-0.5473 |
-0.2250 |
1.4380 |
| H9 |
1.5419 |
0.8120 |
-1.2736 |
|
-1.5327 |
0.7021 |
-1.3479 |
| H10 |
2.8997 |
-0.9329 |
0.9484 |
|
-2.9127 |
-0.7562 |
1.0594 |
| H11 |
3.2337 |
-1.1040 |
-0.8037 |
|
-3.2632 |
-1.1114 |
-0.6616 |
| H12 |
3.7402 |
0.3715 |
0.0528 |
|
-3.7305 |
0.4607 |
0.0296 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4992 |
2.5074 |
3.9249 |
1.8324 |
1.1009 |
1.1007 |
2.2227 |
2.7090 |
4.1701 |
4.5560 |
4.5470 |
| C2 |
1.4992 |
|
1.3544 |
2.5354 |
2.7442 |
2.1729 |
2.1647 |
1.0987 |
2.1134 |
2.6728 |
3.2571 |
3.2568 |
| C3 |
2.5074 |
1.3544 |
|
1.5097 |
3.7839 |
3.2740 |
2.6465 |
2.1313 |
1.1005 |
2.1654 |
2.1633 |
2.1655 |
| C4 |
3.9249 |
2.5354 |
1.5097 |
| 5.0514 |
4.5951 |
4.1558 |
2.7790 |
2.2363 |
1.1033 |
1.1051 |
1.1051 |
| Cl5 |
1.8324 |
2.7442 |
3.7839 |
5.0514 |
| 2.3710 |
2.3900 |
3.0550 |
4.0199 |
5.1450 |
5.4321 |
5.9015 |
| H6 |
1.1009 |
2.1729 |
3.2740 |
4.5951 |
2.3710 |
| 1.8041 |
2.5812 |
3.5353 |
4.7154 |
5.3752 |
5.0843 |
| H7 |
1.1007 |
2.1647 |
2.6465 |
4.1558 |
2.3900 |
1.8041 |
| 3.1286 |
2.3773 |
4.6565 |
4.6786 |
4.6587 |
| H8 |
2.2227 |
1.0987 |
2.1313 |
2.7790 |
3.0550 |
2.5812 |
3.1286 |
| 3.0970 |
2.4537 |
3.5454 |
3.5478 |
| H9 |
2.7090 |
2.1134 |
1.1005 |
2.2363 |
4.0199 |
3.5353 |
2.3773 |
3.0970 |
| 3.1346 |
2.5989 |
2.6050 |
| H10 |
4.1701 |
2.6728 |
2.1654 |
1.1033 |
5.1450 |
4.7154 |
4.6565 |
2.4537 |
3.1346 |
| 1.7918 |
1.7917 |
| H11 |
4.5560 |
3.2571 |
2.1633 |
1.1051 |
5.4321 |
5.3752 |
4.6786 |
3.5454 |
2.5989 |
1.7918 |
| 1.7797 |
| H12 |
4.5470 |
3.2568 |
2.1655 |
1.1051 |
5.9015 |
5.0843 |
4.6587 |
3.5478 |
2.6050 |
1.7917 |
1.7797 |
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Maximum atom distance is 5.9015Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.891 |
|
C2 |
C1 |
Cl5 |
110.515 |
|
C2 |
C3 |
C4 |
124.481 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.816 |
|
C2 |
C1 |
H6 |
112.477 |
|
C2 |
C1 |
H7 |
111.830 |
|
C2 |
C3 |
H9 |
118.475 |
|
C3 |
C2 |
H8 |
120.291 |
|
C3 |
C4 |
H10 |
110.978 |
|
C3 |
C4 |
H11 |
110.705 |
|
C3 |
C4 |
H12 |
110.875 |
|
C4 |
C3 |
H9 |
117.044 |
|
Cl5 |
C1 |
H6 |
105.114 |
|
Cl5 |
C1 |
H7 |
106.464 |
|
H6 |
C1 |
H7 |
110.062 |
|
H10 |
C4 |
H11 |
108.456 |
|
H10 |
C4 |
H12 |
108.442 |
|
H11 |
C4 |
H12 |
107.262 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.