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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 (Oxirane, (chloromethyl)-)
1A C1
1910171554
InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2 INChIKey=BRLQWZUYTZBJKN-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3897 |
-0.7181 |
-0.2663 |
|
0.4122 |
-0.7067 |
-0.2628 |
| Cl2 |
-1.8978 |
0.2263 |
0.0332 |
|
1.8899 |
0.2848 |
0.0364 |
| C3 |
0.7692 |
-0.1033 |
0.4681 |
|
-0.7667 |
-0.1253 |
0.4668 |
| C4 |
1.6625 |
0.8483 |
-0.1952 |
|
-1.6874 |
0.7959 |
-0.2020 |
| O5 |
2.0552 |
-0.5242 |
-0.0076 |
|
-2.0381 |
-0.5874 |
-0.0101 |
| H6 |
-0.2033 |
-0.7233 |
-1.3397 |
|
0.2285 |
-0.7216 |
-1.3366 |
| H7 |
-0.5783 |
-1.7369 |
0.0722 |
|
0.6314 |
-1.7179 |
0.0800 |
| H8 |
0.6713 |
-0.0646 |
1.5517 |
|
-0.6725 |
-0.0796 |
1.5505 |
| H9 |
1.4659 |
1.1378 |
-1.2252 |
|
-1.4975 |
1.0875 |
-1.2326 |
| H10 |
2.2136 |
1.5726 |
0.3990 |
|
-2.2619 |
1.5051 |
0.3883 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.8045 |
1.5034 |
2.5827 |
2.4662 |
1.0895 |
1.0900 |
2.2041 |
2.7941 |
3.5309 |
| Cl2 |
1.8045 |
| 2.7223 |
3.6215 |
4.0239 |
2.3787 |
2.3657 |
2.9985 |
3.7053 |
4.3417 |
| C3 |
1.5034 |
2.7223 |
|
1.4641 |
1.4343 |
2.1444 |
2.1543 |
1.0887 |
2.2120 |
2.2136 |
| C4 |
2.5827 |
3.6215 |
1.4641 |
|
1.4398 |
2.6946 |
3.4316 |
2.2063 |
1.0878 |
1.0870 |
| O5 |
2.4662 |
4.0239 |
1.4343 |
1.4398 |
| 2.6296 |
2.9004 |
2.1350 |
2.1429 |
2.1418 |
| H6 |
1.0895 |
2.3787 |
2.1444 |
2.6946 |
2.6296 |
| 1.7781 |
3.0918 |
2.5026 |
3.7598 |
| H7 |
1.0900 |
2.3657 |
2.1543 |
3.4316 |
2.9004 |
1.7781 |
| 2.5587 |
3.7584 |
4.3422 |
| H8 |
2.2041 |
2.9985 |
1.0887 |
2.2063 |
2.1350 |
3.0918 |
2.5587 |
| 3.1286 |
2.5275 |
| H9 |
2.7941 |
3.7053 |
2.2120 |
1.0878 |
2.1429 |
2.5026 |
3.7584 |
3.1286 |
| 1.8401 |
| H10 |
3.5309 |
4.3417 |
2.2136 |
1.0870 |
2.1418 |
3.7598 |
4.3422 |
2.5275 |
1.8401 |
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Maximum atom distance is 4.3422Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.984 |
|
C1 |
C3 |
O5 |
114.149 |
|
Cl2 |
C1 |
C3 |
110.436 |
|
C3 |
C4 |
O5 |
59.191 |
|
C3 |
O5 |
C4 |
61.247 |
|
C4 |
C3 |
O5 |
59.562 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
115.558 |
|
Cl2 |
C1 |
H6 |
108.001 |
|
Cl2 |
C1 |
H7 |
107.037 |
|
C3 |
C1 |
H6 |
110.568 |
|
C3 |
C1 |
H7 |
111.337 |
|
C3 |
C4 |
H9 |
119.449 |
|
C3 |
C4 |
H10 |
119.659 |
|
C4 |
C3 |
H8 |
118.860 |
|
O5 |
C3 |
H8 |
114.911 |
|
O5 |
C4 |
H9 |
115.235 |
|
O5 |
C4 |
H10 |
115.199 |
|
H6 |
C1 |
H7 |
109.339 |
|
H9 |
C4 |
H10 |
115.587 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.