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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
Maximum atom distance is 4.3422Å between atoms H7 and H10.
picture of Oxirane, (chloromethyl)-
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.