return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

HF/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3140 -0.2819 0.0000   1.1657 0.6687 0.0000
Cl2 -2.7293 0.9507 0.0000   2.8891 -0.0744 0.0000
C3 0.0000 0.4596 0.0000   0.1400 -0.4377 0.0000
C4 3.2295 -1.3775 0.0000   -3.4956 0.3286 0.0000
C5 2.3666 -0.1342 0.0000   -2.2951 -0.5929 0.0000
O6 0.9963 -0.5575 0.0000   -1.1187 0.2276 0.0000
H7 4.2809 -1.1131 0.0000   -4.4166 -0.2435 0.0000
H8 -1.4421 -0.8761 0.8847   1.1068 1.2737 0.8847
H9 -1.4421 -0.8761 -0.8847   1.1068 1.2737 -0.8847
H10 0.0899 1.0858 -0.8799   0.2450 -1.0616 -0.8799
H11 0.0899 1.0858 0.8799   0.2450 -1.0616 0.8799
H12 3.0233 -1.9770 -0.8769   -3.4817 0.9624 -0.8769
H13 3.0233 -1.9770 0.8769   -3.4817 0.9624 0.8769
H14 2.5557 0.4750 0.8788   -2.2896 -1.2307 0.8788
H15 2.5557 0.4750 -0.8788   -2.2896 -1.2307 -0.8788
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8768 1.5088 4.6737 3.6836 2.3267 5.6563 1.0734 1.0734 2.1485 2.1485 4.7386 4.7386 4.0397 4.0397
Cl2 1.8768 2.7731 6.3974 5.2101 4.0192 7.3077 2.4035 2.4035 2.9564 2.9564 6.5140 6.5140 5.3786 5.3786
C3 1.5088 2.7731 3.7154 2.4400 1.4237 4.5607 2.1556 2.1556 1.0837 1.0837 3.9807 3.9807 2.7026 2.7026
C4 4.6737 6.3974 3.7154 1.5134 2.3790 1.0842 4.7810 4.7810 4.0864 4.0864 1.0820 1.0820 2.1582 2.1582
C5 3.6836 5.2101 2.4400 1.5134 1.4342 2.1501 3.9799 3.9799 2.7287 2.7287 2.1438 2.1438 1.0859 1.0859
O6 2.3267 4.0192 1.4237 2.3790 1.4342 3.3313 2.6134 2.6134 2.0727 2.0727 2.6254 2.6254 2.0664 2.0664
H7 5.6563 7.3077 4.5607 1.0842 2.1501 3.3313 5.7959 5.7959 4.8139 4.8139 1.7598 1.7598 2.5041 2.5041
H8 1.0734 2.4035 2.1556 4.7810 3.9799 2.6134 5.7959 1.7694 3.0513 2.4892 4.9249 4.5991 4.2199 4.5736
H9 1.0734 2.4035 2.1556 4.7810 3.9799 2.6134 5.7959 1.7694 2.4892 3.0513 4.5991 4.9249 4.5736 4.2199
H10 2.1485 2.9564 1.0837 4.0864 2.7287 2.0727 4.8139 3.0513 2.4892 1.7599 4.2409 4.5904 3.0897 2.5403
H11 2.1485 2.9564 1.0837 4.0864 2.7287 2.0727 4.8139 2.4892 3.0513 1.7599 4.5904 4.2409 2.5403 3.0897
H12 4.7386 6.5140 3.9807 1.0820 2.1438 2.6254 1.7598 4.9249 4.5991 4.2409 4.5904 1.7537 3.0517 2.4961
H13 4.7386 6.5140 3.9807 1.0820 2.1438 2.6254 1.7598 4.5991 4.9249 4.5904 4.2409 1.7537 2.4961 3.0517
H14 4.0397 5.3786 2.7026 2.1582 1.0859 2.0664 2.5041 4.2199 4.5736 3.0897 2.5403 3.0517 2.4961 1.7576
H15 4.0397 5.3786 2.7026 2.1582 1.0859 2.0664 2.5041 4.5736 4.2199 2.5403 3.0897 2.4961 3.0517 1.7576
Maximum atom distance is 7.3077Å 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 104.973 Cl2 C1 C3 109.510
C3 O6 C5 117.242 C4 C5 O6 107.594
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.869 C1 C3 H11 110.869
Cl2 C1 H8 105.876 Cl2 C1 H9 105.876
C3 C1 H8 112.086 C3 C1 H9 112.086
C4 C5 H14 111.199 C4 C5 H15 111.199
C5 C4 H7 110.644 C5 C4 H12 110.275
C5 C4 H13 110.275 O6 C3 H10 110.776
O6 C3 H11 110.776 O6 C5 H14 109.385
O6 C5 H15 109.385 H7 C4 H12 108.658
H7 C4 H13 108.658 H8 C1 H9 111.016
H10 C3 H11 108.571 H12 C4 H13 108.268
H14 C5 H15 108.058

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