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Geometry for NH(C2H5)2 (diethylamine) 1A' CS

1910171554
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 INChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0175 -0.2948 0.0000   0.0131 -0.2945 0.0175
C2 0.0175 0.5246 1.2297   1.2052 0.5788 0.0175
C3 0.0175 0.5246 -1.2297   -1.2518 0.4694 0.0175
C4 0.0175 -0.3740 2.4866   2.5008 -0.2631 0.0175
C5 0.0175 -0.3740 -2.4866   -2.4675 -0.4842 0.0175
H6 -0.8266 -0.8780 0.0000   0.0390 -0.8772 -0.8266
H7 -0.8410 1.2353 1.2724   1.2163 1.2907 -0.8410
H8 0.9359 1.1411 1.2206   1.1686 1.1942 0.9359
H9 -0.8410 1.2353 -1.2724   -1.3261 1.1775 -0.8410
H10 0.9359 1.1411 -1.2206   -1.2701 1.0857 0.9359
H11 0.0457 0.2367 3.4067   3.3928 0.3880 0.0457
H12 -0.8928 -1.0014 2.5261   2.5682 -0.8881 -0.8928
H13 0.8940 -1.0441 2.4781   2.5221 -0.9329 0.8940
H14 0.0457 0.2367 -3.4067   -3.4139 0.0850 0.0457
H15 -0.8928 -1.0014 -2.5261   -2.4791 -1.1128 -0.8928
H16 0.8940 -1.0441 -2.4781   -2.4293 -1.1533 0.8940
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
N1 1.4777 1.4777 2.4879 2.4879 1.0260 2.1674 2.0964 2.1674 2.0964 3.4481 2.7765 2.7333 3.4481 2.7765 2.7333
C2 1.4777 2.4595 1.5451 3.8234 2.0475 1.1153 1.1061 2.7392 2.6884 2.1961 2.1996 2.1881 4.6455 4.1550 4.1204
C3 1.4777 2.4595 3.8234 1.5451 2.0475 2.7392 2.6884 1.1153 1.1061 4.6455 4.1550 4.1204 2.1961 2.1996 2.1881
C4 2.4879 1.5451 3.8234 4.9732 2.6739 2.1911 2.1776 4.1782 4.1088 1.1047 1.1063 1.1033 5.9250 5.1332 5.0859
C5 2.4879 3.8234 1.5451 4.9732 2.6739 4.1782 4.1088 2.1911 2.1776 5.9250 5.1332 5.0859 1.1047 1.1063 1.1033
H6 1.0260 2.0475 2.0475 2.6739 2.6739 2.4669 2.9450 2.4669 2.9450 3.6891 2.5300 3.0215 3.6891 2.5300 3.0215
H7 2.1674 1.1153 2.7392 2.1911 4.1782 2.4669 1.7801 2.5449 3.0629 2.5176 2.5646 3.1080 4.8660 4.4085 4.7194
H8 2.0964 1.1061 2.6884 2.1776 4.1088 2.9450 1.7801 3.0629 2.4412 2.5278 3.1046 2.5216 4.7982 4.6874 4.2962
H9 2.1674 2.7392 1.1153 4.1782 2.1911 2.4669 2.5449 3.0629 1.7801 4.8660 4.4085 4.7194 2.5176 2.5646 3.1080
H10 2.0964 2.6884 1.1061 4.1088 2.1776 2.9450 3.0629 2.4412 1.7801 4.7982 4.6874 4.2962 2.5278 3.1046 2.5216
H11 3.4481 2.1961 4.6455 1.1047 5.9250 3.6891 2.5176 2.5278 4.8660 4.7982 1.7858 1.7951 6.8135 6.1329 6.0821
H12 2.7765 2.1996 4.1550 1.1063 5.1332 2.5300 2.5646 3.1046 4.4085 4.6874 1.7858 1.7879 6.1329 5.0522 5.3139
H13 2.7333 2.1881 4.1204 1.1033 5.0859 3.0215 3.1080 2.5216 4.7194 4.2962 1.7951 1.7879 6.0821 5.3139 4.9563
H14 3.4481 4.6455 2.1961 5.9250 1.1047 3.6891 4.8660 4.7982 2.5176 2.5278 6.8135 6.1329 6.0821 1.7858 1.7951
H15 2.7765 4.1550 2.1996 5.1332 1.1063 2.5300 4.4085 4.6874 2.5646 3.1046 6.1329 5.0522 5.3139 1.7858 1.7879
H16 2.7333 4.1204 2.1881 5.0859 1.1033 3.0215 4.7194 4.2962 3.1080 2.5216 6.0821 5.3139 4.9563 1.7951 1.7879
Maximum atom distance is 6.8135Å between atoms H11 and H14.
picture of diethylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C4 110.759 N1 C3 C5 110.759
C2 N1 C3 112.644
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 112.658 N1 C2 H8 107.588
N1 C3 H9 112.658 N1 C3 H10 107.588
C2 N1 H6 108.373 C2 C4 H11 110.855
C2 C4 H12 111.032 C2 C4 H13 110.304
C3 N1 H6 108.373 C3 C5 H14 110.855
C3 C5 H15 111.032 C3 C5 H16 110.304
C4 C2 H7 109.843 C4 C2 H8 109.322
C5 C3 H8 151.022 C5 C3 H10 109.322
H7 C2 H8 106.513 H9 C3 H10 106.513
H11 C4 H12 107.745 H11 C4 H13 108.778
H12 C4 H13 108.028 H14 C5 H15 107.745
H14 C5 H16 108.778 H15 C5 H16 108.028

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