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Geometry for (Diethylhydroxylamine) 1A' CS

1910171554
InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3 INChIKey=FVCOIAYSJZGECG-UHFFFAOYSA-N

MP2/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.2400 0.0000   -0.2342 0.0524 0.0000
O2 -1.3623 -0.3939 0.0000   0.3844 -0.0860 -1.3623
H3 -1.2153 -1.3814 0.0000   1.3481 -0.3014 -1.2153
C4 -0.0107 0.3577 2.4943   -0.8934 -2.3562 -0.0107
C5 -0.0107 0.3577 -2.4943   0.1952 2.5123 -0.0107
C6 0.6968 -0.1876 1.2467   -0.0889 -1.2576 0.6968
C7 0.6968 -0.1876 -1.2467   0.4552 1.1758 0.6968
H8 -1.0324 -0.0325 2.5567   -0.5262 -2.5022 -1.0324
H9 -1.0324 -0.0325 -2.5567   0.5896 2.4880 -1.0324
H10 0.7771 -1.2965 -1.2903   1.5468 0.9763 0.7771
H11 0.7771 -1.2965 1.2903   0.9837 -1.5421 0.7771
H12 1.7179 0.2140 -1.1743   0.0474 1.1927 1.7179
H13 1.7179 0.2140 1.1743   -0.4651 -1.0993 1.7179
H14 -0.0613 1.4520 2.4406   -1.9495 -2.0649 -0.0613
H15 -0.0613 1.4520 -2.4406   -0.8845 2.6986 -0.0613
H16 0.5390 0.0688 3.4012   -0.8093 -3.3043 0.5390
H17 0.5390 0.0688 -3.4012   0.6750 3.3343 0.5390
Atom - Atom Distances (Å)
  N1 O2 H3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
N1 1.5026 2.0263 2.4971 2.4971 1.4909 1.4909 2.7707 2.7707 2.1516 2.1516 2.0811 2.0811 2.7256 2.7256 3.4479 3.4479
O2 1.5026 0.9983 2.9348 2.9348 2.4159 2.4159 2.6032 2.6032 2.6564 2.6564 3.3520 3.3520 3.3251 3.3251 3.9239 3.9239
H3 2.0263 0.9983 3.2706 3.2706 2.5759 2.5759 2.8965 2.8965 2.3752 2.3752 3.5395 3.5395 3.9135 3.9135 4.0925 4.0925
C4 2.4971 2.9348 3.2706 4.9887 1.5344 3.8462 1.0954 5.1681 4.2048 2.1924 4.0581 2.1797 1.0968 5.0550 1.0992 5.9282
C5 2.4971 2.9348 3.2706 4.9887 3.8462 1.5344 5.1681 1.0954 2.1924 4.2048 2.1797 4.0581 5.0550 1.0968 5.9282 1.0992
C6 1.4909 2.4159 2.5759 1.5344 3.8462 2.4935 2.1749 4.1810 2.7699 1.1126 2.6581 1.0996 2.1653 4.1060 2.1754 4.6577
C7 1.4909 2.4159 2.5759 3.8462 1.5344 2.4935 4.1810 2.1749 1.1126 2.7699 1.0996 2.6581 4.1060 2.1653 4.6577 2.1754
H8 2.7707 2.6032 2.8965 1.0954 5.1681 2.1749 4.1810 5.1135 4.4353 2.5448 4.6417 3.0880 1.7777 5.3028 1.7868 6.1626
H9 2.7707 2.6032 2.8965 5.1681 1.0954 4.1810 2.1749 5.1135 2.5448 4.4353 3.0880 4.6417 5.3028 1.7777 6.1626 1.7868
H10 2.1516 2.6564 2.3752 4.2048 2.1924 2.7699 1.1126 4.4353 2.5448 2.5806 1.7833 3.0399 4.7091 3.0952 4.8919 2.5252
H11 2.1516 2.6564 2.3752 2.1924 4.2048 1.1126 2.7699 2.5448 4.4353 2.5806 3.0399 1.7833 3.0952 4.7091 2.5252 4.8919
H12 2.0811 3.3520 3.5395 4.0581 2.1797 2.6581 1.0996 4.6417 3.0880 1.7833 3.0399 2.3487 4.2149 2.5103 4.7272 2.5239
H13 2.0811 3.3520 3.5395 2.1797 4.0581 1.0996 2.6581 3.0880 4.6417 3.0399 1.7833 2.3487 2.5103 4.2149 2.5239 4.7272
H14 2.7256 3.3251 3.9135 1.0968 5.0550 2.1653 4.1060 1.7777 5.3028 4.7091 3.0952 4.2149 2.5103 4.8811 1.7879 6.0332
H15 2.7256 3.3251 3.9135 5.0550 1.0968 4.1060 2.1653 5.3028 1.7777 3.0952 4.7091 2.5103 4.2149 4.8811 6.0332 1.7879
H16 3.4479 3.9239 4.0925 1.0992 5.9282 2.1754 4.6577 1.7868 6.1626 4.8919 2.5252 4.7272 2.5239 1.7879 6.0332 6.8025
H17 3.4479 3.9239 4.0925 5.9282 1.0992 4.6577 2.1754 6.1626 1.7868 2.5252 4.8919 2.5239 4.7272 6.0332 1.7879 6.8025
Maximum atom distance is 6.8025Å between atoms H16 and H17.
picture of Diethylhydroxylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C6 C4 111.250 N1 C7 C5 111.250
O2 N1 C6 107.621 O2 N1 C7 107.621
C6 N1 C7 113.488
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 O2 H3 106.489 N1 C6 H11 110.629
N1 C6 H13 105.911 N1 C7 H10 110.629
N1 C7 H12 105.911 C4 C6 H11 110.834
C4 C6 H13 110.603 C5 C7 H10 110.834
C5 C7 H12 110.603 C6 C4 H8 110.475
C6 C4 H14 109.634 C6 C4 H16 110.293
C7 C5 H9 110.475 C7 C5 H15 109.634
C7 C5 H17 110.293 H8 C4 H14 108.370
H8 C4 H16 109.016 H9 C5 H15 108.370
H9 C5 H17 109.016 H10 C7 H12 107.436
H11 C6 H13 107.436 H14 C4 H16 109.012
H15 C5 H17 109.012

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