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

PBEPBE/STO-3G


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 0.1725   0.0000 -0.0000 -0.1725
C2 0.3727 1.3781 -0.3905   -0.6230 -1.2845 0.3905
C3 1.0071 -1.0118 -0.3905   -0.8009 1.1818 0.3905
C4 -1.3798 -0.3663 -0.3905   1.4239 0.1027 0.3905
C5 -0.3786 2.5261 0.3456   -0.0989 -2.5524 -0.3456
C6 2.3769 -0.9352 0.3456   -2.1610 1.3618 -0.3456
C7 -1.9984 -1.5909 0.3456   2.2599 1.1906 -0.3456
H8 1.4624 1.5098 -0.2253   -1.7181 -1.2108 0.2253
H9 0.1911 1.4495 -1.4931   -0.4579 -1.3884 1.4931
H10 0.5763 -2.0213 -0.2253   -0.1895 2.0933 0.2253
H11 1.1597 -0.8902 -1.4931   -0.9735 1.0908 1.4931
H12 -2.0387 0.5116 -0.2253   1.9076 -0.8826 0.2253
H13 -1.3508 -0.5592 -1.4931   1.4314 0.2977 1.4931
H14 -1.4668 2.4908 0.1553   0.9769 -2.7205 -0.1553
H15 -0.2115 2.4527 1.4358   -0.2493 -2.4491 -1.4358
H16 0.0000 3.5047 -0.0056   -0.6532 -3.4433 0.0056
H17 2.8905 0.0249 0.1553   -2.8445 0.5143 -0.1553
H18 2.2298 -1.0431 1.4358   -1.9963 1.4405 -1.4358
H19 3.0352 -1.7523 -0.0056   -2.6554 2.2873 0.0056
H20 -1.4237 -2.5157 0.1553   1.8676 2.2063 -0.1553
H21 -2.0183 -1.4095 1.4358   2.2456 1.0086 -1.4358
H22 -3.0352 -1.7523 -0.0056   3.3086 1.1559 0.0056
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 1.5346 1.5346 1.5346 2.5602 2.5602 2.5602 2.1392 2.2162 2.1392 2.2162 2.1392 2.2162 2.8906 2.7670 3.5092 2.8906 2.7670 3.5092 2.8906 2.7670 3.5092
C2 1.5346 2.4727 2.4727 1.5570 3.1481 3.8703 1.1100 1.1197 3.4096 2.6420 2.5677 2.8177 2.2181 2.1981 2.1930 2.9100 3.5562 4.1275 4.3228 4.1016 4.6434
C3 1.5346 2.4727 2.4727 3.8703 1.5570 3.1481 2.5677 2.8177 1.1100 1.1197 3.4096 2.6420 4.3228 4.1016 4.6434 2.2181 2.1981 2.1930 2.9100 3.5562 4.1275
C4 1.5346 2.4727 2.4727 3.1481 3.8703 1.5570 3.4096 2.6420 2.5677 2.8177 1.1100 1.1197 2.9100 3.5562 4.1275 4.3228 4.1016 4.6434 2.2181 2.1981 2.1930
C5 2.5602 1.5570 3.8703 3.1481 4.4242 4.4242 2.1790 2.2055 4.6816 4.1735 2.6721 3.7209 1.1053 1.1054 1.1065 4.1205 4.5532 5.4847 5.1525 4.4007 5.0484
C6 2.5602 3.1481 1.5570 3.8703 4.4242 4.4242 2.6721 3.7209 2.1790 2.2055 4.6816 4.1735 5.1525 4.4007 5.0484 1.1053 1.1054 1.1065 4.1205 4.5532 5.4847
C7 2.5602 3.8703 3.1481 1.5570 4.4242 4.4242 4.6816 4.1735 2.6721 3.7209 2.1790 2.2055 4.1205 4.5532 5.4847 5.1525 4.4007 5.0484 1.1053 1.1054 1.1065
H8 2.1392 1.1100 2.5677 3.4096 2.1790 2.6721 4.6816 1.7964 3.6406 2.7311 3.6406 3.7151 3.1124 2.5397 2.4832 2.0950 3.1410 3.6281 4.9677 4.8370 5.5603
H9 2.2162 1.1197 2.8177 2.6420 2.2055 3.7209 4.1735 1.7964 3.7151 2.5323 2.7311 2.5323 2.5593 3.1220 2.5442 3.4689 4.3529 4.5335 4.5877 4.6512 4.7825
H10 2.1392 3.4096 1.1100 2.5677 4.6816 2.1790 2.6721 3.6406 3.7151 1.7964 3.6406 2.7311 4.9677 4.8370 5.5603 3.1124 2.5397 2.4832 2.0950 3.1410 3.6281
H11 2.2162 2.6420 1.1197 2.8177 4.1735 2.2055 3.7209 2.7311 2.5323 1.7964 3.7151 2.5323 4.5877 4.6512 4.7825 2.5593 3.1220 2.5442 3.4689 4.3529 4.5335
H12 2.1392 2.5677 3.4096 1.1100 2.6721 4.6816 2.1790 3.6406 2.7311 3.6406 3.7151 1.7964 2.0950 3.1410 3.6281 4.9677 4.8370 5.5603 3.1124 2.5397 2.4832
H13 2.2162 2.8177 2.6420 1.1197 3.7209 4.1735 2.2055 3.7151 2.5323 2.7311 2.5323 1.7964 3.4689 4.3529 4.5335 4.5877 4.6512 4.7825 2.5593 3.1220 2.5442
H14 2.8906 2.2181 4.3228 2.9100 1.1053 5.1525 4.1205 3.1124 2.5593 4.9677 4.5877 2.0950 3.4689 1.7936 1.7904 5.0066 5.2719 6.1885 5.0066 4.1420 4.5266
H15 2.7670 2.1981 4.1016 3.5562 1.1054 4.4007 4.5532 2.5397 3.1220 4.8370 4.6512 3.1410 4.3529 1.7936 1.7970 4.1420 4.2639 5.5046 5.2719 4.2639 5.2662
H16 3.5092 2.1930 4.6434 4.1275 1.1065 5.0484 5.4847 2.4832 2.5442 5.5603 4.7825 3.6281 4.5335 1.7904 1.7970 4.5266 5.2662 6.0703 6.1885 5.5046 6.0703
H17 2.8906 2.9100 2.2181 4.3228 4.1205 1.1053 5.1525 2.0950 3.4689 3.1124 2.5593 4.9677 4.5877 5.0066 4.1420 4.5266 1.7936 1.7904 5.0066 5.2719 6.1885
H18 2.7670 3.5562 2.1981 4.1016 4.5532 1.1054 4.4007 3.1410 4.3529 2.5397 3.1220 4.8370 4.6512 5.2719 4.2639 5.2662 1.7936 1.7970 4.1420 4.2639 5.5046
H19 3.5092 4.1275 2.1930 4.6434 5.4847 1.1065 5.0484 3.6281 4.5335 2.4832 2.5442 5.5603 4.7825 6.1885 5.5046 6.0703 1.7904 1.7970 4.5266 5.2662 6.0703
H20 2.8906 4.3228 2.9100 2.2181 5.1525 4.1205 1.1053 4.9677 4.5877 2.0950 3.4689 3.1124 2.5593 5.0066 5.2719 6.1885 5.0066 4.1420 4.5266 1.7936 1.7904
H21 2.7670 4.1016 3.5562 2.1981 4.4007 4.5532 1.1054 4.8370 4.6512 3.1410 4.3529 2.5397 3.1220 4.1420 4.2639 5.5046 5.2719 4.2639 5.2662 1.7936 1.7970
H22 3.5092 4.6434 4.1275 2.1930 5.0484 5.4847 1.1065 5.5603 4.7825 3.6281 4.5335 2.4832 2.5442 4.5266 5.2662 6.0703 6.1885 5.5046 6.0703 1.7904 1.7970
Maximum atom distance is 6.1885Å between atoms H16 and H20.
picture of triethylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C5 111.807 N1 C3 C6 111.807
N1 C4 C7 111.807 C2 N1 C3 107.345
C2 N1 C4 107.345 C3 N1 C4 107.345
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H8 106.879 N1 C2 H9 112.275
N1 C3 H10 106.879 N1 C3 H11 112.275
N1 C4 H12 106.879 N1 C4 H13 112.275
C2 C5 H14 111.722 C2 C5 H15 110.146
C2 C5 H16 109.689 C3 C6 H17 111.722
C3 C6 H18 110.146 C3 C6 H19 109.689
C4 C7 H20 111.722 C4 C7 H21 110.146
C4 C7 H22 109.689 C5 C2 H8 108.413
C5 C2 H9 109.896 C6 C3 H10 108.413
C6 C3 H11 109.896 C7 C4 H12 108.413
C7 C4 H13 109.896 H8 C2 H9 107.354
H10 C3 H11 107.354 H12 C4 H13 107.354
H14 C5 H15 108.449 H14 C5 H16 108.086
H15 C5 H16 108.672 H17 C6 H18 108.449
H17 C6 H19 108.086 H18 C6 H19 108.672
H20 C7 H21 108.449 H20 C7 H22 108.086
H21 C7 H22 108.672

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