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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
PBE1PBE/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7876 |
0.8649 |
0.0447 |
|
0.8070 |
0.8464 |
-0.0528 |
| C2 |
0.5374 |
0.2653 |
0.4568 |
|
-0.5281 |
0.3254 |
0.4280 |
| C3 |
1.5895 |
0.1874 |
-0.3637 |
|
-1.5874 |
0.1835 |
-0.3744 |
| C4 |
2.9362 |
-0.3967 |
0.0206 |
|
-2.9441 |
-0.3245 |
0.0771 |
| Cl5 |
-2.1009 |
-0.4283 |
-0.0712 |
|
2.0902 |
-0.4817 |
-0.0342 |
| H6 |
-1.1603 |
1.5950 |
0.7843 |
|
1.2012 |
1.6433 |
0.6018 |
| H7 |
-0.7283 |
1.3401 |
-0.9481 |
|
0.7513 |
1.2127 |
-1.0909 |
| H8 |
0.5963 |
-0.1156 |
1.4829 |
|
-0.5881 |
0.0590 |
1.4895 |
| H9 |
1.5047 |
0.5706 |
-1.3898 |
|
-1.5015 |
0.4516 |
-1.4363 |
| H10 |
2.9282 |
-0.7551 |
1.0572 |
|
-2.9367 |
-0.5689 |
1.1463 |
| H11 |
3.1915 |
-1.2381 |
-0.6413 |
|
-3.2229 |
-1.2263 |
-0.4887 |
| H12 |
3.7298 |
0.3583 |
-0.0860 |
|
-3.7214 |
0.4326 |
-0.1069 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5117 |
2.5052 |
3.9318 |
1.8468 |
1.1041 |
1.1022 |
2.2238 |
2.7201 |
4.1781 |
4.5526 |
4.5476 |
| C2 |
1.5117 |
|
1.3364 |
2.5264 |
2.7786 |
2.1812 |
2.1751 |
1.0961 |
2.1069 |
2.6678 |
3.2419 |
3.2395 |
| C3 |
2.5052 |
1.3364 |
|
1.5174 |
3.7528 |
3.2955 |
2.6537 |
2.1185 |
1.0986 |
2.1678 |
2.1623 |
2.1650 |
| C4 |
3.9318 |
2.5264 |
1.5174 |
| 5.0380 |
4.6186 |
4.1693 |
2.7736 |
2.2303 |
1.0968 |
1.1005 |
1.1005 |
| Cl5 |
1.8468 |
2.7786 |
3.7528 |
5.0380 |
| 2.3896 |
2.4042 |
3.1285 |
3.9670 |
5.1644 |
5.3842 |
5.8835 |
| H6 |
1.1041 |
2.1812 |
3.2955 |
4.6186 |
2.3896 |
| 1.8036 |
2.5494 |
3.5886 |
4.7237 |
5.3848 |
5.1186 |
| H7 |
1.1022 |
2.1751 |
2.6537 |
4.1693 |
2.4042 |
1.8036 |
| 3.1278 |
2.4028 |
4.6670 |
4.7017 |
4.6456 |
| H8 |
2.2238 |
1.0961 |
2.1185 |
2.7736 |
3.1285 |
2.5494 |
3.1278 |
| 3.0901 |
2.4552 |
3.5366 |
3.5363 |
| H9 |
2.7201 |
2.1069 |
1.0986 |
2.2303 |
3.9670 |
3.5886 |
2.4028 |
3.0901 |
| 3.1259 |
2.5839 |
2.5876 |
| H10 |
4.1781 |
2.6678 |
2.1678 |
1.0968 |
5.1644 |
4.7237 |
4.6670 |
2.4552 |
3.1259 |
| 1.7853 |
1.7858 |
| H11 |
4.5526 |
3.2419 |
2.1623 |
1.1005 |
5.3842 |
5.3848 |
4.7017 |
3.5366 |
2.5839 |
1.7853 |
| 1.7738 |
| H12 |
4.5476 |
3.2395 |
2.1650 |
1.1005 |
5.8835 |
5.1186 |
4.6456 |
3.5363 |
2.5876 |
1.7858 |
1.7738 |
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Maximum atom distance is 5.8835Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.072 |
|
C2 |
C1 |
Cl5 |
111.262 |
|
C2 |
C3 |
C4 |
124.443 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.114 |
|
C2 |
C1 |
H6 |
112.057 |
|
C2 |
C1 |
H7 |
111.682 |
|
C2 |
C3 |
H9 |
119.500 |
|
C3 |
C2 |
H8 |
120.814 |
|
C3 |
C4 |
H10 |
111.015 |
|
C3 |
C4 |
H11 |
110.355 |
|
C3 |
C4 |
H12 |
110.572 |
|
C4 |
C3 |
H9 |
116.055 |
|
Cl5 |
C1 |
H6 |
105.367 |
|
Cl5 |
C1 |
H7 |
106.476 |
|
H6 |
C1 |
H7 |
109.665 |
|
H10 |
C4 |
H11 |
108.679 |
|
H10 |
C4 |
H12 |
108.725 |
|
H11 |
C4 |
H12 |
107.394 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.