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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 CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+ INChIKey=YTKRILODNOEEPX-NSCUHMNNSA-N
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1268 |
-1.2073 |
0.0000 |
|
2.4092 |
0.4203 |
0.0000 |
| H2 |
-2.6884 |
-0.2740 |
0.0000 |
|
2.6236 |
-0.6476 |
0.0000 |
| H3 |
-2.4309 |
-1.7831 |
0.8791 |
|
2.8894 |
0.8600 |
0.8791 |
| H4 |
-2.4309 |
-1.7831 |
-0.8791 |
|
2.8894 |
0.8600 |
-0.8791 |
| C5 |
0.0000 |
0.1748 |
0.0000 |
|
-0.0589 |
-0.1646 |
0.0000 |
| H6 |
-0.0320 |
-1.9021 |
0.0000 |
|
0.6709 |
1.7802 |
0.0000 |
| C7 |
-0.6419 |
-1.0018 |
0.0000 |
|
0.9418 |
0.7270 |
0.0000 |
| H8 |
-0.2360 |
2.1056 |
0.8806 |
|
-0.4871 |
-2.0621 |
0.8806 |
| H9 |
-0.2360 |
2.1056 |
-0.8806 |
|
-0.4871 |
-2.0621 |
-0.8806 |
| C10 |
-0.5756 |
1.5547 |
0.0000 |
|
0.0183 |
-1.6577 |
0.0000 |
| Cl11 |
1.7520 |
0.1690 |
0.0000 |
|
-1.7066 |
0.4311 |
0.0000 |
| H12 |
-1.6647 |
1.5359 |
0.0000 |
|
1.0500 |
-2.0069 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
Cl11 |
H12 |
| C1 |
|
1.0892 |
1.0940 |
1.0940 |
2.5364 |
2.2070 |
1.4991 |
3.9149 |
3.9149 |
3.1677 |
4.1158 |
2.7818 |
| H2 |
1.0892 |
| 1.7654 |
1.7654 |
2.7256 |
3.1156 |
2.1721 |
3.5288 |
3.5288 |
2.7942 |
4.4625 |
2.0793 |
| H3 |
1.0940 |
1.7654 |
| 1.7581 |
3.2427 |
2.5576 |
2.1410 |
4.4654 |
4.7996 |
3.9186 |
4.6989 |
3.5179 |
| H4 |
1.0940 |
1.7654 |
1.7581 |
| 3.2427 |
2.5576 |
2.1410 |
4.7996 |
4.4654 |
3.9186 |
4.6989 |
3.5179 |
| C5 |
2.5364 |
2.7256 |
3.2427 |
3.2427 |
| 2.0772 |
1.3402 |
2.1353 |
2.1353 |
1.4952 |
1.7521 |
2.1503 |
| H6 |
2.2070 |
3.1156 |
2.5576 |
2.5576 |
2.0772 |
|
1.0875 |
4.1085 |
4.1085 |
3.4993 |
2.7336 |
3.8060 |
| C7 |
1.4991 |
2.1721 |
2.1410 |
2.1410 |
1.3402 |
1.0875 |
| 3.2552 |
3.2552 |
2.5573 |
2.6648 |
2.7360 |
| H8 |
3.9149 |
3.5288 |
4.4654 |
4.7996 |
2.1353 |
4.1085 |
3.2552 |
| 1.7612 |
1.0929 |
2.9118 |
1.7723 |
| H9 |
3.9149 |
3.5288 |
4.7996 |
4.4654 |
2.1353 |
4.1085 |
3.2552 |
1.7612 |
|
1.0929 |
2.9118 |
1.7723 |
| C10 |
3.1677 |
2.7942 |
3.9186 |
3.9186 |
1.4952 |
3.4993 |
2.5573 |
1.0929 |
1.0929 |
| 2.7089 |
1.0892 |
| Cl11 |
4.1158 |
4.4625 |
4.6989 |
4.6989 |
1.7521 |
2.7336 |
2.6648 |
2.9118 |
2.9118 |
2.7089 |
| 3.6800 |
| H12 |
2.7818 |
2.0793 |
3.5179 |
3.5179 |
2.1503 |
3.8060 |
2.7360 |
1.7723 |
1.7723 |
1.0892 |
3.6800 |
|
Maximum atom distance is 4.7996Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
C5 |
126.494 |
|
C7 |
C5 |
C10 |
128.742 |
|
C7 |
C5 |
Cl11 |
118.425 |
|
C10 |
C5 |
Cl11 |
112.833 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
H6 |
116.229 |
|
H2 |
C1 |
H3 |
107.922 |
|
H2 |
C1 |
H4 |
107.922 |
|
H2 |
C1 |
C7 |
113.155 |
|
H3 |
C1 |
H4 |
106.944 |
|
H3 |
C1 |
C7 |
110.332 |
|
H4 |
C1 |
C7 |
110.332 |
|
C5 |
C7 |
H6 |
117.276 |
|
C5 |
C10 |
H8 |
110.221 |
|
C5 |
C10 |
H9 |
110.221 |
|
C5 |
C10 |
H12 |
111.656 |
|
H8 |
C10 |
H9 |
107.369 |
|
H8 |
C10 |
H12 |
108.627 |
|
H9 |
C10 |
H12 |
108.627 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.