return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

M06-2X/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0173 -0.2842 0.0000   0.0000 -0.2830 0.0311
C2 0.0173 0.5194 1.2135   1.2135 0.5196 -0.0081
C3 0.0173 0.5194 -1.2135   -1.2135 0.5196 -0.0081
C4 0.0173 -0.3722 2.4470   2.4470 -0.3709 0.0354
C5 0.0173 -0.3722 -2.4470   -2.4470 -0.3709 0.0354
H6 -0.8101 -0.8805 0.0000   0.0000 -0.9189 -0.7663
H7 -0.8335 1.2251 1.2563   1.2563 1.1831 -0.8921
H8 0.9270 1.1325 1.2025   1.2025 1.1763 0.8708
H9 -0.8335 1.2251 -1.2563   -1.2563 1.1831 -0.8921
H10 0.9270 1.1325 -1.2025   -1.2025 1.1763 0.8708
H11 0.0522 0.2234 3.3634   3.3634 0.2257 0.0412
H12 -0.8887 -0.9876 2.4827   2.4827 -1.0297 -0.8396
H13 0.8807 -1.0419 2.4263   2.4263 -0.9978 0.9304
H14 0.0522 0.2234 -3.3634   -3.3634 0.2257 0.0412
H15 -0.8887 -0.9876 -2.4827   -2.4827 -1.0297 -0.8396
H16 0.8807 -1.0419 -2.4263   -2.4263 -0.9978 0.9304
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
N1 1.4555 1.4555 2.4486 2.4486 1.0199 2.1401 2.0689 2.1401 2.0689 3.4016 2.7348 2.6845 3.4016 2.7348 2.6845
C2 1.4555 2.4271 1.5219 3.7675 2.0290 1.1062 1.0971 2.7059 2.6535 2.1704 2.1685 2.1573 4.5866 4.0932 4.0536
C3 1.4555 2.4271 3.7675 1.5219 2.0290 2.7059 2.6535 1.1062 1.0971 4.5866 4.0932 4.0536 2.1704 2.1685 2.1573
C4 2.4486 1.5219 3.7675 4.8940 2.6326 2.1662 2.1541 4.1218 4.0510 1.0935 1.0958 1.0929 5.8409 5.0499 4.9942
C5 2.4486 3.7675 1.5219 4.8940 2.6326 4.1218 4.0510 2.1662 2.1541 5.8409 5.0499 4.9942 1.0935 1.0958 1.0929
H6 1.0199 2.0290 2.0290 2.6326 2.6326 2.4520 2.9181 2.4520 2.9181 3.6434 2.4862 2.9617 3.6434 2.4862 2.9617
H7 2.1401 1.1062 2.7059 2.1662 4.1218 2.4520 1.7637 2.5126 3.0255 2.4955 2.5305 3.0735 4.8093 4.3450 4.6518
H8 2.0689 1.0971 2.6535 2.1541 4.0510 2.9181 1.7637 3.0255 2.4050 2.5022 3.0709 2.4955 4.7370 4.6230 4.2306
H9 2.1401 2.7059 1.1062 4.1218 2.1662 2.4520 2.5126 3.0255 1.7637 4.8093 4.3450 4.6518 2.4955 2.5305 3.0735
H10 2.0689 2.6535 1.0971 4.0510 2.1541 2.9181 3.0255 2.4050 1.7637 4.7370 4.6230 4.2306 2.5022 3.0709 2.4955
H11 3.4016 2.1704 4.5866 1.0935 5.8409 3.6434 2.4955 2.5022 4.8093 4.7370 1.7685 1.7792 6.7267 6.0439 5.9839
H12 2.7348 2.1685 4.0932 1.0958 5.0499 2.4862 2.5305 3.0709 4.3450 4.6230 1.7685 1.7711 6.0439 4.9654 5.2184
H13 2.6845 2.1573 4.0536 1.0929 4.9942 2.9617 3.0735 2.4955 4.6518 4.2306 1.7792 1.7711 5.9839 5.2184 4.8525
H14 3.4016 4.5866 2.1704 5.8409 1.0935 3.6434 4.8093 4.7370 2.4955 2.5022 6.7267 6.0439 5.9839 1.7685 1.7792
H15 2.7348 4.0932 2.1685 5.0499 1.0958 2.4862 4.3450 4.6230 2.5305 3.0709 6.0439 4.9654 5.2184 1.7685 1.7711
H16 2.6845 4.0536 2.1573 4.9942 1.0929 2.9617 4.6518 4.2306 3.0735 2.4955 5.9839 5.2184 4.8525 1.7792 1.7711
Maximum atom distance is 6.7267Å 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 110.630 N1 C3 C5 110.630
C2 N1 C3 112.980
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 112.611 N1 C2 H8 107.465
N1 C3 H9 112.611 N1 C3 H10 107.465
C2 N1 H6 108.832 C2 C4 H11 111.109
C2 C4 H12 110.819 C2 C4 H13 110.098
C3 N1 H6 108.832 C3 C5 H14 111.109
C3 C5 H15 110.819 C3 C5 H16 110.098
C4 C2 H7 110.023 C4 C2 H8 109.604
C5 C3 H8 150.844 C5 C3 H10 109.604
H7 C2 H8 106.356 H9 C3 H10 106.356
H11 C4 H12 107.758 H11 C4 H13 108.931
H12 C4 H13 108.032 H14 C5 H15 107.758
H14 C5 H16 108.931 H15 C5 H16 108.032

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