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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

MP3=FULL/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0178 -0.2918 0.0000   0.0000 -0.2906 0.0320
C2 0.0178 0.5195 1.2158   1.2158 0.5198 -0.0077
C3 0.0178 0.5195 -1.2158   -1.2158 0.5198 -0.0077
C4 0.0178 -0.3714 2.4569   2.4569 -0.3701 0.0359
C5 0.0178 -0.3714 -2.4569   -2.4569 -0.3701 0.0359
H6 -0.8336 -0.8579 0.0000   0.0000 -0.8977 -0.7906
H7 -0.8380 1.2304 1.2604   1.2604 1.1879 -0.8972
H8 0.9337 1.1373 1.2059   1.2059 1.1816 0.8769
H9 -0.8380 1.2304 -1.2604   -1.2604 1.1879 -0.8972
H10 0.9337 1.1373 -1.2059   -1.2059 1.1816 0.8769
H11 0.0702 0.2316 3.3777   3.3777 0.2347 0.0588
H12 -0.9025 -0.9794 2.5047   2.5047 -1.0224 -0.8535
H13 0.8781 -1.0584 2.4304   2.4304 -1.0141 0.9289
H14 0.0702 0.2316 -3.3777   -3.3777 0.2347 0.0588
H15 -0.9025 -0.9794 -2.5047   -2.5047 -1.0224 -0.8535
H16 0.8781 -1.0584 -2.4304   -2.4304 -1.0141 0.9289
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
N1 1.4616 1.4616 2.4582 2.4582 1.0224 2.1536 2.0821 2.1536 2.0821 3.4184 2.7556 2.6897 3.4184 2.7556 2.6897
C2 1.4616 2.4315 1.5278 3.7792 2.0249 1.1134 1.1048 2.7146 2.6617 2.1817 2.1806 2.1692 4.6028 4.1153 4.0650
C3 1.4616 2.4315 3.7792 1.5278 2.0249 2.7146 2.6617 1.1134 1.1048 4.6028 4.1153 4.0650 2.1817 2.1806 2.1692
C4 2.4582 1.5278 3.7792 4.9139 2.6454 2.1748 2.1633 4.1372 4.0658 1.1019 1.1040 1.1013 5.8660 5.0828 5.0098
C5 2.4582 3.7792 1.5278 4.9139 2.6454 4.1372 4.0658 2.1748 2.1633 5.8660 5.0828 5.0098 1.1019 1.1040 1.1013
H6 1.0224 2.0249 2.0249 2.6454 2.6454 2.4391 2.9254 2.4391 2.9254 3.6623 2.5086 2.9794 3.6623 2.5086 2.9794
H7 2.1536 1.1134 2.7146 2.1748 4.1372 2.4391 1.7749 2.5208 3.0381 2.5111 2.5369 3.0907 4.8306 4.3661 4.6696
H8 2.0821 1.1048 2.6617 2.1633 4.0658 2.9254 1.7749 3.0381 2.4118 2.5065 3.0885 2.5146 4.7513 4.6498 4.2481
H9 2.1536 2.7146 1.1134 4.1372 2.1748 2.4391 2.5208 3.0381 1.7749 4.8306 4.3661 4.6696 2.5111 2.5369 3.0907
H10 2.0821 2.6617 1.1048 4.0658 2.1633 2.9254 3.0381 2.4118 1.7749 4.7513 4.6498 4.2481 2.5065 3.0885 2.5146
H11 3.4184 2.1817 4.6028 1.1019 5.8660 3.6623 2.5111 2.5065 4.8306 4.7513 1.7818 1.7928 6.7554 6.0840 6.0042
H12 2.7556 2.1806 4.1153 1.1040 5.0828 2.5086 2.5369 3.0885 4.3661 4.6498 1.7818 1.7840 6.0840 5.0094 5.2471
H13 2.6897 2.1692 4.0650 1.1013 5.0098 2.9794 3.0907 2.5146 4.6696 4.2481 1.7928 1.7840 6.0042 5.2471 4.8608
H14 3.4184 4.6028 2.1817 5.8660 1.1019 3.6623 4.8306 4.7513 2.5111 2.5065 6.7554 6.0840 6.0042 1.7818 1.7928
H15 2.7556 4.1153 2.1806 5.0828 1.1040 2.5086 4.3661 4.6498 2.5369 3.0885 6.0840 5.0094 5.2471 1.7818 1.7840
H16 2.6897 4.0650 2.1692 5.0098 1.1013 2.9794 4.6696 4.2481 3.0907 2.5146 6.0042 5.2471 4.8608 1.7928 1.7840
Maximum atom distance is 6.7554Å 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 110.612 N1 C3 C5 110.612
C2 N1 C3 112.564
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 112.815 N1 C2 H8 107.635
N1 C3 H9 112.815 N1 C3 H10 107.635
C2 N1 H6 107.899 C2 C4 H11 111.088
C2 C4 H12 110.872 C2 C4 H13 110.130
C3 N1 H6 107.899 C3 C5 H14 111.088
C3 C5 H15 110.872 C3 C5 H16 110.130
C4 C2 H7 109.861 C4 C2 H8 109.469
C5 C3 H8 150.978 C5 C3 H10 109.469
H7 C2 H8 106.294 H9 C3 H10 106.294
H11 C4 H12 107.750 H11 C4 H13 108.923
H12 C4 H13 107.981 H14 C5 H15 107.750
H14 C5 H16 108.923 H15 C5 H16 107.981

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