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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

CISD/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0172 -0.2826 0.0000   0.0000 -0.2815 0.0308
C2 0.0172 0.5166 1.2124   1.2124 0.5169 -0.0078
C3 0.0172 0.5166 -1.2124   -1.2124 0.5169 -0.0078
C4 0.0172 -0.3702 2.4455   2.4455 -0.3689 0.0350
C5 0.0172 -0.3702 -2.4455   -2.4455 -0.3689 0.0350
H6 -0.7970 -0.8760 0.0000   0.0000 -0.9134 -0.7538
H7 -0.8327 1.2119 1.2534   1.2534 1.1703 -0.8902
H8 0.9180 1.1302 1.2051   1.2051 1.1731 0.8625
H9 -0.8327 1.2119 -1.2534   -1.2534 1.1703 -0.8902
H10 0.9180 1.1302 -1.2051   -1.2051 1.1731 0.8625
H11 0.0661 0.2252 3.3551   3.3551 0.2281 0.0552
H12 -0.8885 -0.9744 2.4953   2.4953 -1.0161 -0.8405
H13 0.8696 -1.0442 2.4234   2.4234 -1.0011 0.9189
H14 0.0661 0.2252 -3.3551   -3.3551 0.2281 0.0552
H15 -0.8885 -0.9744 -2.4953   -2.4953 -1.0161 -0.8405
H16 0.8696 -1.0442 -2.4234   -2.4234 -1.0011 0.9189
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
N1 1.4521 1.4521 2.4471 2.4471 1.0075 2.1276 2.0639 2.1276 2.0639 3.3936 2.7433 2.6795 3.3936 2.7433 2.6795
C2 1.4521 2.4248 1.5189 3.7639 2.0180 1.0988 1.0900 2.6992 2.6519 2.1630 2.1655 2.1516 4.5770 4.0976 4.0475
C3 1.4521 2.4248 3.7639 1.5189 2.0180 2.6992 2.6519 1.0988 1.0900 4.5770 4.0976 4.0475 2.1630 2.1655 2.1516
C4 2.4471 1.5189 3.7639 4.8911 2.6267 2.1555 2.1451 4.1119 4.0485 1.0882 1.0898 1.0869 5.8313 5.0594 4.9887
C5 2.4471 3.7639 1.5189 4.8911 2.6267 4.1119 4.0485 2.1555 2.1451 5.8313 5.0594 4.9887 1.0882 1.0898 1.0869
H6 1.0075 2.0180 2.0180 2.6267 2.6267 2.4355 2.9015 2.4355 2.9015 3.6351 2.4989 2.9460 3.6351 2.4989 2.9460
H7 2.1276 1.0988 2.6992 2.1555 4.1119 2.4355 1.7533 2.5069 3.0193 2.4897 2.5150 3.0589 4.7979 4.3400 4.6376
H8 2.0639 1.0900 2.6519 2.1451 4.0485 2.9015 1.7533 3.0193 2.4103 2.4834 3.0590 2.4929 4.7266 4.6245 4.2305
H9 2.1276 2.6992 1.0988 4.1119 2.1555 2.4355 2.5069 3.0193 1.7533 4.7979 4.3400 4.6376 2.4897 2.5150 3.0589
H10 2.0639 2.6519 1.0900 4.0485 2.1451 2.9015 3.0193 2.4103 1.7533 4.7266 4.6245 4.2305 2.4834 3.0590 2.4929
H11 3.3936 2.1630 4.5770 1.0882 5.8313 3.6351 2.4897 2.4834 4.7979 4.7266 1.7577 1.7678 6.7102 6.0479 5.9706
H12 2.7433 2.1655 4.0976 1.0898 5.0594 2.4989 2.5150 3.0590 4.3400 4.6245 1.7577 1.7609 6.0479 4.9907 5.2240
H13 2.6795 2.1516 4.0475 1.0869 4.9887 2.9460 3.0589 2.4929 4.6376 4.2305 1.7678 1.7609 5.9706 5.2240 4.8468
H14 3.3936 4.5770 2.1630 5.8313 1.0882 3.6351 4.7979 4.7266 2.4897 2.4834 6.7102 6.0479 5.9706 1.7577 1.7678
H15 2.7433 4.0976 2.1655 5.0594 1.0898 2.4989 4.3400 4.6245 2.5150 3.0590 6.0479 4.9907 5.2240 1.7577 1.7609
H16 2.6795 4.0475 2.1516 4.9887 1.0869 2.9460 4.6376 4.2305 3.0589 2.4929 5.9706 5.2240 4.8468 1.7678 1.7609
Maximum atom distance is 6.7102Å 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 110.883 N1 C3 C5 110.883
C2 N1 C3 113.212
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 112.299 N1 C2 H8 107.713
N1 C3 H9 112.299 N1 C3 H10 107.713
C2 N1 H6 108.917 C2 C4 H11 111.047
C2 C4 H12 111.148 C2 C4 H13 110.215
C3 N1 H6 108.917 C3 C5 H14 111.047
C3 C5 H15 111.148 C3 C5 H16 110.215
C4 C2 H7 109.823 C4 C2 H8 109.516
C5 C3 H8 151.068 C5 C3 H10 109.516
H7 C2 H8 106.459 H9 C3 H10 106.459
H11 C4 H12 107.608 H11 C4 H13 108.724
H12 C4 H13 107.992 H14 C5 H15 107.608
H14 C5 H16 108.724 H15 C5 H16 107.992

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