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Geometry for C4H9ClO (1-Chloro-2-ethoxyethane) 1A' CS

1910171554
InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3 INChIKey=GPTVQTPMFOLLOA-UHFFFAOYSA-N

B3LYP/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3502 -0.2791 0.0000   1.1976 0.6830 0.0000
Cl2 -2.6909 0.9422 0.0000   2.8503 -0.0636 0.0000
C3 0.0000 0.4149 0.0000   0.1283 -0.3946 0.0000
C4 3.2541 -1.3024 0.0000   -3.4974 0.2319 0.0000
C5 2.3088 -0.1167 0.0000   -2.2317 -0.6032 0.0000
O6 0.9745 -0.6073 0.0000   -1.1146 0.2761 0.0000
H7 4.2941 -0.9654 0.0000   -4.3821 -0.4102 0.0000
H8 -1.4748 -0.8938 0.8887   1.1260 1.3061 0.8887
H9 -1.4748 -0.8938 -0.8887   1.1260 1.3061 -0.8887
H10 0.0983 1.0550 -0.8883   0.2328 -1.0337 -0.8883
H11 0.0983 1.0550 0.8883   0.2328 -1.0337 0.8883
H12 3.0922 -1.9222 -0.8847   -3.5351 0.8715 -0.8847
H13 3.0922 -1.9222 0.8847   -3.5351 0.8715 0.8847
H14 2.4732 0.5144 0.8864   -2.1928 -1.2541 0.8864
H15 2.4732 0.5144 -0.8864   -2.1928 -1.2541 -0.8864
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8135 1.5181 4.7167 3.6626 2.3478 5.6859 1.0878 1.0878 2.1603 2.1603 4.8184 4.8184 4.0041 4.0041
Cl2 1.8135 2.7420 6.3546 5.1105 3.9794 7.2408 2.3747 2.3747 2.9294 2.9294 6.5139 6.5139 5.2570 5.2570
C3 1.5181 2.7420 3.6795 2.3692 1.4124 4.5105 2.1628 2.1628 1.0993 1.0993 3.9758 3.9758 2.6291 2.6291
C4 4.7167 6.3546 3.6795 1.5164 2.3832 1.0932 4.8290 4.8290 4.0380 4.0380 1.0923 1.0923 2.1670 2.1670
C5 3.6626 5.1105 2.3692 1.5164 1.4216 2.1591 3.9635 3.9635 2.6548 2.6548 2.1579 2.1579 1.1004 1.1004
O6 2.3478 3.9794 1.4124 2.3832 1.4216 3.3388 2.6213 2.6213 2.0785 2.0785 2.6450 2.6450 2.0712 2.0712
H7 5.6859 7.2408 4.5105 1.0932 2.1591 3.3388 5.8374 5.8374 4.7408 4.7408 1.7728 1.7728 2.5082 2.5082
H8 1.0878 2.3747 2.1628 4.8290 3.9635 2.6213 5.8374 1.7775 3.0709 2.5045 5.0060 4.6814 4.1916 4.5520
H9 1.0878 2.3747 2.1628 4.8290 3.9635 2.6213 5.8374 1.7775 2.5045 3.0709 4.6814 5.0060 4.5520 4.1916
H10 2.1603 2.9294 1.0993 4.0380 2.6548 2.0785 4.7408 3.0709 2.5045 1.7765 4.2222 4.5794 3.0135 2.4356
H11 2.1603 2.9294 1.0993 4.0380 2.6548 2.0785 4.7408 2.5045 3.0709 1.7765 4.5794 4.2222 2.4356 3.0135
H12 4.8184 6.5139 3.9758 1.0923 2.1579 2.6450 1.7728 5.0060 4.6814 4.2222 4.5794 1.7694 3.0752 2.5140
H13 4.8184 6.5139 3.9758 1.0923 2.1579 2.6450 1.7728 4.6814 5.0060 4.5794 4.2222 1.7694 2.5140 3.0752
H14 4.0041 5.2570 2.6291 2.1670 1.1004 2.0712 2.5082 4.1916 4.5520 3.0135 2.4356 3.0752 2.5140 1.7728
H15 4.0041 5.2570 2.6291 2.1670 1.1004 2.0712 2.5082 4.5520 4.1916 2.4356 3.0135 2.5140 3.0752 1.7728
Maximum atom distance is 7.2408Å between atoms Cl2 and H7.
picture of 1-Chloro-2-ethoxyethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 O6 106.425 Cl2 C1 C3 110.464
C3 O6 C5 113.440 C4 C5 O6 108.376
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.228 C1 C3 H11 110.228
Cl2 C1 H8 107.209 Cl2 C1 H9 107.209
C3 C1 H8 111.114 C3 C1 H9 111.114
C4 C5 H14 110.810 C4 C5 H15 110.810
C5 C4 H7 110.611 C5 C4 H12 110.566
C5 C4 H13 110.566 O6 C3 H10 111.085
O6 C3 H11 111.085 O6 C5 H14 109.762
O6 C5 H15 109.762 H7 C4 H12 108.420
H7 C4 H13 108.420 H8 C1 H9 109.578
H10 C3 H11 107.811 H12 C4 H13 108.177
H14 C5 H15 107.316

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