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

PBE1PBE/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 0.0735   -0.0000 -0.0000 0.0735
C2 -0.3354 1.3767 0.4580   -1.1242 -0.8625 0.4580
C3 -1.0245 -0.9788 0.4580   -0.1848 1.4048 0.4580
C4 1.3599 -0.3979 0.4580   1.3090 -0.5424 0.4580
C5 0.3006 2.4154 -0.4587   -1.2797 -2.0705 -0.4587
C6 -2.2421 -0.9473 -0.4587   -1.1532 2.1435 -0.4587
C7 1.9415 -1.4681 -0.4587   2.4329 -0.0730 -0.4587
H8 -1.4241 1.4815 0.4027   -2.0383 -0.2618 0.4027
H9 -0.0589 1.5769 1.5133   -1.0343 -1.1918 1.5133
H10 -0.5710 -1.9741 0.4027   0.7924 1.8961 0.4027
H11 -1.3362 -0.8395 1.5133   -0.5150 1.4916 1.5133
H12 1.9951 0.4926 0.4027   1.2458 -1.6343 0.4027
H13 1.3951 -0.7375 1.5133   1.5493 -0.2998 1.5133
H14 1.3949 2.3742 -0.4281   -0.4012 -2.7243 -0.4281
H15 -0.0128 2.2407 -1.4922   -1.4144 -1.7379 -1.4922
H16 0.0000 3.4270 -0.1632   -2.1480 -2.6703 -0.1632
H17 -2.7536 0.0209 -0.4281   -2.1587 1.7096 -0.4281
H18 -1.9341 -1.1314 -1.4922   -0.7978 2.0938 -1.4922
H19 -2.9679 -1.7135 -0.1632   -1.2385 3.1954 -0.1632
H20 1.3587 -2.3951 -0.4281   2.5599 1.0147 -0.4281
H21 1.9469 -1.1092 -1.4922   2.2122 -0.3560 -1.4922
H22 2.9679 -1.7135 -0.1632   3.3865 -0.5251 -0.1632
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 1.4682 1.4682 1.4682 2.4915 2.4915 2.4915 2.0812 2.1361 2.0812 2.1361 2.0812 2.1361 2.7990 2.7335 3.4352 2.7990 2.7335 3.4352 2.7990 2.7335 3.4352
C2 1.4682 2.4542 2.4542 1.5244 3.1428 3.7572 1.0952 1.1091 3.3595 2.6507 2.4932 2.9288 2.1850 2.1573 2.1685 2.9105 3.5566 4.1067 4.2286 3.8977 4.5658
C3 1.4682 2.4542 2.4542 3.7572 1.5244 3.1428 2.4932 2.9288 1.0952 1.1091 3.3595 2.6507 4.2286 3.8977 4.5658 2.1850 2.1573 2.1685 2.9105 3.5566 4.1067
C4 1.4682 2.4542 2.4542 3.1428 3.7572 1.5244 3.3595 2.6507 2.4932 2.9288 1.0952 1.1091 2.9105 3.5566 4.1067 4.2286 3.8977 4.5658 2.1850 2.1573 2.1685
C5 2.4915 1.5244 3.7572 3.1428 4.2159 4.2159 2.1422 2.1728 4.5573 4.1427 2.7038 3.8765 1.0955 1.0940 1.0959 3.8811 4.3176 5.2743 4.9256 4.0251 4.9243
C6 2.4915 3.1428 1.5244 3.7572 4.2159 4.2159 2.7038 3.8765 2.1422 2.1728 4.5573 4.1427 4.9256 4.0251 4.9243 1.0955 1.0940 1.0959 3.8811 4.3176 5.2743
C7 2.4915 3.7572 3.1428 1.5244 4.2159 4.2159 4.5573 4.1427 2.7038 3.8765 2.1422 2.1728 3.8811 4.3176 5.2743 4.9256 4.0251 4.9243 1.0955 1.0940 1.0959
H8 2.0812 1.0952 2.4932 3.3595 2.1422 2.7038 4.5573 1.7625 3.5594 2.5745 3.5594 3.7557 3.0715 2.4817 2.4765 2.1427 3.2678 3.5933 4.8438 4.6547 5.4606
H9 2.1361 1.1091 2.9288 2.6507 2.1728 3.8765 4.1427 1.7625 3.7557 2.7333 2.5745 2.7333 2.5530 3.0782 2.4973 3.6676 4.4592 4.7010 4.6428 4.5024 4.7748
H10 2.0812 3.3595 1.0952 2.4932 4.5573 2.1422 2.7038 3.5594 3.7557 1.7625 3.5594 2.5745 4.8438 4.6547 5.4606 3.0715 2.4817 2.4765 2.1427 3.2678 3.5933
H11 2.1361 2.6507 1.1091 2.9288 4.1427 2.1728 3.8765 2.5745 2.7333 1.7625 3.7557 2.7333 4.6428 4.5024 4.7748 2.5530 3.0782 2.4973 3.6676 4.4592 4.7010
H12 2.0812 2.4932 3.3595 1.0952 2.7038 4.5573 2.1422 3.5594 2.5745 3.5594 3.7557 1.7625 2.1427 3.2678 3.5933 4.8438 4.6547 5.4606 3.0715 2.4817 2.4765
H13 2.1361 2.9288 2.6507 1.1091 3.8765 4.1427 2.1728 3.7557 2.7333 2.5745 2.7333 1.7625 3.6676 4.4592 4.7010 4.6428 4.5024 4.7748 2.5530 3.0782 2.4973
H14 2.7990 2.1850 4.2286 2.9105 1.0955 4.9256 3.8811 3.0715 2.5530 4.8438 4.6428 2.1427 3.6676 1.7697 1.7676 4.7695 4.9501 5.9844 4.7695 3.6839 4.3879
H15 2.7335 2.1573 3.8977 3.5566 1.0940 4.0251 4.3176 2.4817 3.0782 4.6547 4.5024 3.2678 4.4592 1.7697 1.7815 3.6839 3.8810 5.1121 4.9501 3.8810 5.1270
H16 3.4352 2.1685 4.5658 4.1067 1.0959 4.9243 5.2743 2.4765 2.4973 5.4606 4.7748 3.5933 4.7010 1.7676 1.7815 4.3879 5.1270 5.9357 5.9844 5.1121 5.9357
H17 2.7990 2.9105 2.1850 4.2286 3.8811 1.0955 4.9256 2.1427 3.6676 3.0715 2.5530 4.8438 4.6428 4.7695 3.6839 4.3879 1.7697 1.7676 4.7695 4.9501 5.9844
H18 2.7335 3.5566 2.1573 3.8977 4.3176 1.0940 4.0251 3.2678 4.4592 2.4817 3.0782 4.6547 4.5024 4.9501 3.8810 5.1270 1.7697 1.7815 3.6839 3.8810 5.1121
H19 3.4352 4.1067 2.1685 4.5658 5.2743 1.0959 4.9243 3.5933 4.7010 2.4765 2.4973 5.4606 4.7748 5.9844 5.1121 5.9357 1.7676 1.7815 4.3879 5.1270 5.9357
H20 2.7990 4.2286 2.9105 2.1850 4.9256 3.8811 1.0955 4.8438 4.6428 2.1427 3.6676 3.0715 2.5530 4.7695 4.9501 5.9844 4.7695 3.6839 4.3879 1.7697 1.7676
H21 2.7335 3.8977 3.5566 2.1573 4.0251 4.3176 1.0940 4.6547 4.5024 3.2678 4.4592 2.4817 3.0782 3.6839 3.8810 5.1121 4.9501 3.8810 5.1270 1.7697 1.7815
H22 3.4352 4.5658 4.1067 2.1685 4.9243 5.2743 1.0959 5.4606 4.7748 3.5933 4.7010 2.4765 2.4973 4.3879 5.1270 5.9357 5.9844 5.1121 5.9357 1.7676 1.7815
Maximum atom distance is 5.9844Å between atoms H17 and H22.
picture of triethylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C5 112.713 N1 C3 C6 112.713
N1 C4 C7 112.713 C2 N1 C3 113.398
C2 N1 C4 113.398 C3 N1 C4 113.398
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H8 107.678 N1 C2 H9 111.195
N1 C3 H10 107.678 N1 C3 H11 111.195
N1 C4 H12 107.678 N1 C4 H13 111.195
C2 C5 H14 111.982 C2 C5 H15 109.860
C2 C5 H16 110.630 C3 C6 H17 111.982
C3 C6 H18 109.860 C3 C6 H19 110.630
C4 C7 H20 111.982 C4 C7 H21 109.860
C4 C7 H22 110.630 C5 C2 H8 108.611
C5 C2 H9 110.187 C6 C3 H10 108.611
C6 C3 H11 110.187 C7 C4 H12 108.611
C7 C4 H13 110.187 H8 C2 H9 106.177
H10 C3 H11 106.177 H12 C4 H13 106.177
H14 C5 H15 107.856 H14 C5 H16 107.528
H15 C5 H16 108.879 H17 C6 H18 107.856
H17 C6 H19 107.528 H18 C6 H19 108.879
H20 C7 H21 107.856 H20 C7 H22 107.528
H21 C7 H22 108.879

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