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 C6H15N (triethylamine) 1A C3

1910171554
InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3 INChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N

CCD/6-31G**


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 0.0003   0.0000 -0.0000 0.0003
C2 -0.3290 1.3572 0.4510   0.3932 -1.3400 0.4510
C3 -1.0109 -0.9635 0.4510   -1.3571 0.3294 0.4510
C4 1.3398 -0.3937 0.4510   0.9638 1.0105 0.4510
C5 0.2911 2.4287 -0.4385   1.4657 -1.9583 -0.4385
C6 -2.2488 -0.9623 -0.4385   -2.4288 -0.2902 -0.4385
C7 1.9578 -1.4664 -0.4385   0.9630 2.2485 -0.4385
H8 -1.4127 1.4709 0.4190   -0.4886 -1.9800 0.4190
H9 -0.0329 1.5100 1.5012   0.7260 -1.3244 1.5012
H10 -0.5675 -1.9589 0.4190   -1.4704 1.4132 0.4190
H11 -1.2912 -0.7835 1.5012   -1.5100 0.0335 1.5012
H12 1.9802 0.4880 0.4190   1.9591 0.5668 0.4190
H13 1.3242 -0.7265 1.5012   0.7840 1.2909 1.5012
H14 1.3797 2.3825 -0.4347   2.3857 -1.3742 -0.4347
H15 -0.0484 2.2969 -1.4649   1.1059 -2.0138 -1.4649
H16 0.0000 3.4229 -0.0965   1.7104 -2.9649 -0.0965
H17 -2.7532 0.0036 -0.4347   -2.3830 -1.3789 -0.4347
H18 -1.9650 -1.1904 -1.4649   -2.2969 0.0492 -1.4649
H19 -2.9643 -1.7114 -0.0965   -3.4229 0.0012 -0.0965
H20 1.3734 -2.3861 -0.4347   -0.0027 2.7532 -0.4347
H21 2.0134 -1.1066 -1.4649   1.1911 1.9646 -1.4649
H22 2.9643 -1.7114 -0.0965   1.7124 2.9637 -0.0965
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22
N1 1.4674 1.4674 1.4674 2.4851 2.4851 2.4851 2.0820 2.1293 2.0820 2.1293 2.0820 2.1293 2.7873 2.7249 3.4242 2.7873 2.7249 3.4242 2.7873 2.7249 3.4242
C2 1.4674 2.4188 2.4188 1.5244 3.1396 3.7407 1.0901 1.1018 3.3248 2.5713 2.4675 2.8596 2.1807 2.1524 2.1622 2.9143 3.5830 4.0818 4.2065 3.9023 4.5345
C3 1.4674 2.4188 2.4188 3.7407 1.5244 3.1396 2.4675 2.8596 1.0901 1.1018 3.3248 2.5713 4.2065 3.9023 4.5345 2.1807 2.1524 2.1622 2.9143 3.5830 4.0818
C4 1.4674 2.4188 2.4188 3.1396 3.7407 1.5244 3.3248 2.5713 2.4675 2.8596 1.0901 1.1018 2.9143 3.5830 4.0818 4.2065 3.9023 4.5345 2.1807 2.1524 2.1622
C5 2.4851 1.5244 3.7407 3.1396 4.2367 4.2367 2.1344 2.1706 4.5523 4.0724 2.7120 3.8451 1.0897 1.0891 1.0909 3.8921 4.3865 5.2778 4.9350 4.0642 4.9400
C6 2.4851 3.1396 1.5244 3.7407 4.2367 4.2367 2.7120 3.8451 2.1344 2.1706 4.5523 4.0724 4.9350 4.0642 4.9400 1.0897 1.0891 1.0909 3.8921 4.3865 5.2778
C7 2.4851 3.7407 3.1396 1.5244 4.2367 4.2367 4.5523 4.0724 2.7120 3.8451 2.1344 2.1706 3.8921 4.3865 5.2778 4.9350 4.0642 4.9400 1.0897 1.0891 1.0909
H8 2.0820 1.0901 2.4675 3.3248 2.1344 2.7120 4.5523 1.7540 3.5324 2.5036 3.5324 3.6728 3.0590 2.4684 2.4641 2.1630 3.3071 3.5778 4.8340 4.6830 5.4361
H9 2.1293 1.1018 2.8596 2.5713 2.1706 3.8451 4.0724 1.7540 3.6728 2.6160 2.5036 2.6160 2.5504 3.0688 2.4926 3.6628 4.4523 4.6393 4.5722 4.4533 4.6812
H10 2.0820 3.3248 1.0901 2.4675 4.5523 2.1344 2.7120 3.5324 3.6728 1.7540 3.5324 2.5036 4.8340 4.6830 5.4361 3.0590 2.4684 2.4641 2.1630 3.3071 3.5778
H11 2.1293 2.5713 1.1018 2.8596 4.0724 2.1706 3.8451 2.5036 2.6160 1.7540 3.6728 2.6160 4.5722 4.4533 4.6812 2.5504 3.0688 2.4926 3.6628 4.4523 4.6393
H12 2.0820 2.4675 3.3248 1.0901 2.7120 4.5523 2.1344 3.5324 2.5036 3.5324 3.6728 1.7540 2.1630 3.3071 3.5778 4.8340 4.6830 5.4361 3.0590 2.4684 2.4641
H13 2.1293 2.8596 2.5713 1.1018 3.8451 4.0724 2.1706 3.6728 2.6160 2.5036 2.6160 1.7540 3.6628 4.4523 4.6393 4.5722 4.4533 4.6812 2.5504 3.0688 2.4926
H14 2.7873 2.1807 4.2065 2.9143 1.0897 4.9350 3.8921 3.0590 2.5504 4.8340 4.5722 2.1630 3.6628 1.7630 1.7608 4.7686 5.0014 5.9787 4.7686 3.6928 4.4029
H15 2.7249 2.1524 3.9023 3.5830 1.0891 4.0642 4.3865 2.4684 3.0688 4.6830 4.4533 3.3071 4.4523 1.7630 1.7727 3.6928 3.9793 5.1422 5.0014 3.9793 5.1977
H16 3.4242 2.1622 4.5345 4.0818 1.0909 4.9400 5.2778 2.4641 2.4926 5.4361 4.6812 3.5778 4.6393 1.7608 1.7727 4.4029 5.1977 5.9286 5.9787 5.1422 5.9286
H17 2.7873 2.9143 2.1807 4.2065 3.8921 1.0897 4.9350 2.1630 3.6628 3.0590 2.5504 4.8340 4.5722 4.7686 3.6928 4.4029 1.7630 1.7608 4.7686 5.0014 5.9787
H18 2.7249 3.5830 2.1524 3.9023 4.3865 1.0891 4.0642 3.3071 4.4523 2.4684 3.0688 4.6830 4.4533 5.0014 3.9793 5.1977 1.7630 1.7727 3.6928 3.9793 5.1422
H19 3.4242 4.0818 2.1622 4.5345 5.2778 1.0909 4.9400 3.5778 4.6393 2.4641 2.4926 5.4361 4.6812 5.9787 5.1422 5.9286 1.7608 1.7727 4.4029 5.1977 5.9286
H20 2.7873 4.2065 2.9143 2.1807 4.9350 3.8921 1.0897 4.8340 4.5722 2.1630 3.6628 3.0590 2.5504 4.7686 5.0014 5.9787 4.7686 3.6928 4.4029 1.7630 1.7608
H21 2.7249 3.9023 3.5830 2.1524 4.0642 4.3865 1.0891 4.6830 4.4533 3.3071 4.4523 2.4684 3.0688 3.6928 3.9793 5.1422 5.0014 3.9793 5.1977 1.7630 1.7727
H22 3.4242 4.5345 4.0818 2.1622 4.9400 5.2778 1.0909 5.4361 4.6812 3.5778 4.6393 2.4641 2.4926 4.4029 5.1977 5.9286 5.9787 5.1422 5.9286 1.7608 1.7727
Maximum atom distance is 5.9787Å between atoms H14 and H19.
picture of triethylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C5 112.314 N1 C3 C6 112.314
N1 C4 C7 112.314 C2 N1 C3 111.008
C2 N1 C4 111.008 C3 N1 C4 111.008
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H8 108.079 N1 C2 H9 111.149
N1 C3 H10 108.079 N1 C3 H11 111.149
N1 C4 H12 108.079 N1 C4 H13 111.149
C2 C5 H14 111.993 C2 C5 H15 109.764
C2 C5 H16 110.433 C3 C6 H17 111.993
C3 C6 H18 109.764 C3 C6 H19 110.433
C4 C7 H20 111.993 C4 C7 H21 109.764
C4 C7 H22 110.433 C5 C2 H8 108.294
C5 C2 H9 110.454 C6 C3 H10 108.294
C6 C3 H11 110.454 C7 C4 H12 108.294
C7 C4 H13 110.454 H8 C2 H9 106.297
H10 C3 H11 106.297 H12 C4 H13 106.296
H14 C5 H15 108.037 H14 C5 H16 107.703
H15 C5 H16 108.817 H17 C6 H18 108.037
H17 C6 H19 107.703 H18 C6 H19 108.817
H20 C7 H21 108.037 H20 C7 H22 107.703
H21 C7 H22 108.817

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