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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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0174 -0.2892 0.0000   0.0000 -0.2880 0.0315
C2 0.0174 0.5198 1.2181   1.2181 0.5200 -0.0081
C3 0.0174 0.5198 -1.2181   -1.2181 0.5200 -0.0081
C4 0.0174 -0.3715 2.4542   2.4542 -0.3702 0.0356
C5 0.0174 -0.3715 -2.4542   -2.4542 -0.3702 0.0356
H6 -0.8222 -0.8718 0.0000   0.0000 -0.9111 -0.7785
H7 -0.8343 1.2263 1.2606   1.2606 1.1840 -0.8934
H8 0.9291 1.1326 1.2063   1.2063 1.1768 0.8725
H9 -0.8343 1.2263 -1.2606   -1.2606 1.1840 -0.8934
H10 0.9291 1.1326 -1.2063   -1.2063 1.1768 0.8725
H11 0.0606 0.2285 3.3709   3.3709 0.2312 0.0493
H12 -0.8932 -0.9831 2.4972   2.4972 -1.0257 -0.8440
H13 0.8795 -1.0460 2.4320   2.4320 -1.0017 0.9297
H14 0.0606 0.2285 -3.3709   -3.3709 0.2312 0.0493
H15 -0.8932 -0.9831 -2.4972   -2.4972 -1.0257 -0.8440
H16 0.8795 -1.0460 -2.4320   -2.4320 -1.0017 0.9297
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
N1 1.4623 1.4623 2.4556 2.4556 1.0219 2.1474 2.0756 2.1474 2.0756 3.4107 2.7471 2.6889 3.4107 2.7471 2.6889
C2 1.4623 2.4362 1.5239 3.7789 2.0311 1.1074 1.0986 2.7145 2.6616 2.1728 2.1735 2.1607 4.5984 4.1099 4.0642
C3 1.4623 2.4362 3.7789 1.5239 2.0311 2.7145 2.6616 1.1074 1.0986 4.5984 4.1099 4.0642 2.1728 2.1735 2.1607
C4 2.4556 1.5239 3.7789 4.9084 2.6417 2.1687 2.1566 4.1325 4.0611 1.0964 1.0978 1.0949 5.8560 5.0715 5.0073
C5 2.4556 3.7789 1.5239 4.9084 2.6417 4.1325 4.0611 2.1687 2.1566 5.8560 5.0715 5.0073 1.0964 1.0978 1.0949
H6 1.0219 2.0311 2.0311 2.6417 2.6417 2.4478 2.9223 2.4478 2.9223 3.6541 2.5007 2.9733 3.6541 2.5007 2.9733
H7 2.1474 1.1074 2.7145 2.1687 4.1325 2.4478 1.7667 2.5211 3.0337 2.4999 2.5327 3.0778 4.8215 4.3596 4.6621
H8 2.0756 1.0986 2.6616 2.1566 4.0611 2.9223 1.7667 3.0337 2.4125 2.5014 3.0763 2.5003 4.7457 4.6382 4.2409
H9 2.1474 2.7145 1.1074 4.1325 2.1687 2.4478 2.5211 3.0337 1.7667 4.8215 4.3596 4.6621 2.4999 2.5327 3.0778
H10 2.0756 2.6616 1.0986 4.0611 2.1566 2.9223 3.0337 2.4125 1.7667 4.7457 4.6382 4.2409 2.5014 3.0763 2.5003
H11 3.4107 2.1728 4.5984 1.0964 5.8560 3.6541 2.4999 2.5014 4.8215 4.7457 1.7723 1.7823 6.7417 6.0673 5.9973
H12 2.7471 2.1735 4.1099 1.0978 5.0715 2.5007 2.5327 3.0763 4.3596 4.6382 1.7723 1.7750 6.0673 4.9944 5.2386
H13 2.6889 2.1607 4.0642 1.0949 5.0073 2.9733 3.0778 2.5003 4.6621 4.2409 1.7823 1.7750 5.9973 5.2386 4.8639
H14 3.4107 4.5984 2.1728 5.8560 1.0964 3.6541 4.8215 4.7457 2.4999 2.5014 6.7417 6.0673 5.9973 1.7723 1.7823
H15 2.7471 4.1099 2.1735 5.0715 1.0978 2.5007 4.3596 4.6382 2.5327 3.0763 6.0673 4.9944 5.2386 1.7723 1.7750
H16 2.6889 4.0642 2.1607 5.0073 1.0949 2.9733 4.6621 4.2409 3.0778 2.5003 5.9973 5.2386 4.8639 1.7823 1.7750
Maximum atom distance is 6.7417Å 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 110.617 N1 C3 C5 110.617
C2 N1 C3 112.818
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 112.639 N1 C2 H8 107.436
N1 C3 H9 112.639 N1 C3 H10 107.436
C2 N1 H6 108.386 C2 C4 H11 110.984
C2 C4 H12 110.955 C2 C4 H13 110.112
C3 N1 H6 108.386 C3 C5 H14 110.984
C3 C5 H15 110.955 C3 C5 H16 110.112
C4 C2 H7 110.002 C4 C2 H8 109.571
C5 C3 H8 150.866 C5 C3 H10 109.571
H7 C2 H8 106.425 H9 C3 H10 106.425
H11 C4 H12 107.746 H11 C4 H13 108.853
H12 C4 H13 108.098 H14 C5 H15 107.746
H14 C5 H16 108.853 H15 C5 H16 108.098

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