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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
QCISD/6-31G(2df,p)
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0023 |
|
0.0000 |
0.0000 |
0.0023 |
| C2 |
0.3320 |
1.3526 |
-0.4479 |
|
-0.5139 |
-1.2945 |
-0.4479 |
| C3 |
1.0054 |
-0.9639 |
-0.4479 |
|
1.3780 |
0.2022 |
-0.4479 |
| C4 |
-1.3374 |
-0.3888 |
-0.4479 |
|
-0.8641 |
1.0923 |
-0.4479 |
| C5 |
-0.2972 |
2.4279 |
0.4350 |
|
-1.6501 |
-1.8056 |
0.4350 |
| C6 |
2.2512 |
-0.9566 |
0.4350 |
|
2.3888 |
-0.5262 |
0.4350 |
| C7 |
-1.9541 |
-1.4713 |
0.4350 |
|
-0.7386 |
2.3318 |
0.4350 |
| H8 |
1.4176 |
1.4679 |
-0.4078 |
|
0.3036 |
-2.0179 |
-0.4078 |
| H9 |
0.0436 |
1.5037 |
-1.5031 |
|
-0.8365 |
-1.2503 |
-1.5031 |
| H10 |
0.5624 |
-1.9616 |
-0.4078 |
|
1.5958 |
1.2719 |
-0.4078 |
| H11 |
1.2804 |
-0.7896 |
-1.5031 |
|
1.5010 |
-0.0993 |
-1.5031 |
| H12 |
-1.9800 |
0.4937 |
-0.4078 |
|
-1.8994 |
0.7460 |
-0.4078 |
| H13 |
-1.3240 |
-0.7140 |
-1.5031 |
|
-0.6646 |
1.3496 |
-1.5031 |
| H14 |
-1.3886 |
2.3866 |
0.4204 |
|
-2.5153 |
-1.1390 |
0.4204 |
| H15 |
0.0303 |
2.2986 |
1.4686 |
|
-1.3083 |
-1.8902 |
1.4686 |
| H16 |
0.0000 |
3.4236 |
0.0943 |
|
-1.9855 |
-2.7891 |
0.0943 |
| H17 |
2.7611 |
0.0093 |
0.4204 |
|
2.2440 |
-1.6088 |
0.4204 |
| H18 |
1.9755 |
-1.1756 |
1.4686 |
|
2.2911 |
-0.1879 |
1.4686 |
| H19 |
2.9649 |
-1.7118 |
0.0943 |
|
3.4081 |
-0.3249 |
0.0943 |
| H20 |
-1.3725 |
-2.3958 |
0.4204 |
|
0.2713 |
2.7478 |
0.4204 |
| H21 |
-2.0058 |
-1.1230 |
1.4686 |
|
-0.9828 |
2.0781 |
1.4686 |
| H22 |
-2.9649 |
-1.7118 |
0.0943 |
|
-1.4227 |
3.1140 |
0.0943 |
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 |
|
1.4637 |
1.4637 |
1.4637 |
2.4840 |
2.4840 |
2.4840 |
2.0814 |
2.1281 |
2.0814 |
2.1281 |
2.0814 |
2.1281 |
2.7926 |
2.7266 |
3.4248 |
2.7926 |
2.7266 |
3.4248 |
2.7926 |
2.7266 |
3.4248 |
| C2 |
1.4637 |
| 2.4124 |
2.4124 |
1.5270 |
3.1297 |
3.7390 |
1.0924 |
1.1042 |
3.3225 |
2.5694 |
2.4668 |
2.8508 |
2.1872 |
2.1585 |
2.1664 |
2.9084 |
3.5729 |
4.0764 |
4.2084 |
3.9074 |
4.5337 |
| C3 |
1.4637 |
2.4124 |
| 2.4124 |
3.7390 |
1.5270 |
3.1298 |
2.4668 |
2.8508 |
1.0924 |
1.1042 |
3.3225 |
2.5694 |
4.2084 |
3.9074 |
4.5337 |
2.1872 |
2.1585 |
2.1664 |
2.9084 |
3.5729 |
4.0764 |
| C4 |
1.4637 |
2.4124 |
2.4124 |
| 3.1298 |
3.7390 |
1.5270 |
3.3225 |
2.5694 |
2.4668 |
2.8508 |
1.0924 |
1.1042 |
2.9085 |
3.5729 |
4.0764 |
4.2084 |
3.9074 |
4.5337 |
2.1872 |
2.1585 |
2.1664 |
| C5 |
2.4840 |
1.5270 |
3.7390 |
3.1298 |
| 4.2367 |
4.2367 |
2.1383 |
2.1740 |
4.5516 |
4.0740 |
2.6988 |
3.8318 |
1.0923 |
1.0920 |
1.0935 |
3.8991 |
4.3839 |
5.2815 |
4.9422 |
4.0740 |
4.9366 |
| C6 |
2.4840 |
3.1297 |
1.5270 |
3.7390 |
4.2367 |
| 4.2367 |
2.6988 |
3.8318 |
2.1383 |
2.1740 |
4.5516 |
4.0740 |
4.9422 |
4.0740 |
4.9366 |
1.0923 |
1.0920 |
1.0935 |
3.8991 |
4.3839 |
5.2815 |
| C7 |
2.4840 |
3.7390 |
3.1298 |
1.5270 |
4.2367 |
4.2367 |
| 4.5516 |
4.0740 |
2.6988 |
3.8318 |
2.1383 |
2.1740 |
3.8991 |
4.3839 |
5.2815 |
4.9422 |
4.0740 |
4.9366 |
1.0923 |
1.0920 |
1.0935 |
| H8 |
2.0814 |
1.0924 |
2.4668 |
3.3225 |
2.1383 |
2.6988 |
4.5516 |
| 1.7575 |
3.5345 |
2.5129 |
3.5345 |
3.6711 |
3.0667 |
2.4770 |
2.4671 |
2.1491 |
3.2894 |
3.5716 |
4.8373 |
4.6854 |
5.4377 |
| H9 |
2.1281 |
1.1042 |
2.8508 |
2.5694 |
2.1740 |
3.8318 |
4.0740 |
1.7575 |
| 3.6711 |
2.6055 |
2.5129 |
2.6055 |
2.5555 |
3.0762 |
2.4979 |
3.6494 |
4.4431 |
4.6287 |
4.5729 |
4.4644 |
4.6843 |
| H10 |
2.0814 |
3.3225 |
1.0924 |
2.4668 |
4.5516 |
2.1383 |
2.6988 |
3.5345 |
3.6711 |
| 1.7575 |
3.5345 |
2.5129 |
4.8373 |
4.6854 |
5.4377 |
3.0667 |
2.4770 |
2.4671 |
2.1491 |
3.2894 |
3.5716 |
| H11 |
2.1281 |
2.5694 |
1.1042 |
2.8508 |
4.0740 |
2.1740 |
3.8318 |
2.5129 |
2.6055 |
1.7575 |
| 3.6711 |
2.6055 |
4.5729 |
4.4644 |
4.6843 |
2.5555 |
3.0762 |
2.4979 |
3.6494 |
4.4431 |
4.6287 |
| H12 |
2.0814 |
2.4668 |
3.3225 |
1.0924 |
2.6988 |
4.5516 |
2.1383 |
3.5345 |
2.5129 |
3.5345 |
3.6711 |
| 1.7575 |
2.1491 |
3.2894 |
3.5716 |
4.8373 |
4.6854 |
5.4377 |
3.0667 |
2.4770 |
2.4671 |
| H13 |
2.1281 |
2.8508 |
2.5694 |
1.1042 |
3.8318 |
4.0740 |
2.1740 |
3.6711 |
2.6055 |
2.5129 |
2.6055 |
1.7575 |
| 3.6494 |
4.4431 |
4.6287 |
4.5729 |
4.4644 |
4.6843 |
2.5555 |
3.0762 |
2.4979 |
| H14 |
2.7926 |
2.1872 |
4.2084 |
2.9085 |
1.0923 |
4.9422 |
3.8991 |
3.0667 |
2.5555 |
4.8373 |
4.5729 |
2.1491 |
3.6494 |
| 1.7663 |
1.7635 |
4.7824 |
5.0104 |
5.9880 |
4.7824 |
3.7144 |
4.4031 |
| H15 |
2.7266 |
2.1585 |
3.9074 |
3.5729 |
1.0920 |
4.0740 |
4.3839 |
2.4770 |
3.0762 |
4.6854 |
4.4644 |
3.2894 |
4.4431 |
1.7663 |
| 1.7763 |
3.7144 |
3.9816 |
5.1559 |
5.0104 |
3.9816 |
5.1907 |
| H16 |
3.4248 |
2.1664 |
4.5337 |
4.0764 |
1.0935 |
4.9366 |
5.2815 |
2.4671 |
2.4979 |
5.4377 |
4.6843 |
3.5716 |
4.6287 |
1.7635 |
1.7763 |
| 4.4031 |
5.1907 |
5.9299 |
5.9880 |
5.1559 |
5.9299 |
| H17 |
2.7926 |
2.9084 |
2.1872 |
4.2084 |
3.8991 |
1.0923 |
4.9422 |
2.1491 |
3.6494 |
3.0667 |
2.5555 |
4.8373 |
4.5729 |
4.7824 |
3.7144 |
4.4031 |
| 1.7663 |
1.7635 |
4.7824 |
5.0104 |
5.9880 |
| H18 |
2.7266 |
3.5729 |
2.1585 |
3.9074 |
4.3839 |
1.0920 |
4.0740 |
3.2894 |
4.4431 |
2.4770 |
3.0762 |
4.6854 |
4.4644 |
5.0104 |
3.9816 |
5.1907 |
1.7663 |
| 1.7763 |
3.7144 |
3.9816 |
5.1559 |
| H19 |
3.4248 |
4.0764 |
2.1664 |
4.5337 |
5.2815 |
1.0935 |
4.9366 |
3.5716 |
4.6287 |
2.4671 |
2.4979 |
5.4377 |
4.6843 |
5.9880 |
5.1559 |
5.9299 |
1.7635 |
1.7763 |
| 4.4031 |
5.1907 |
5.9299 |
| H20 |
2.7926 |
4.2084 |
2.9084 |
2.1872 |
4.9422 |
3.8991 |
1.0923 |
4.8373 |
4.5729 |
2.1491 |
3.6494 |
3.0667 |
2.5555 |
4.7824 |
5.0104 |
5.9880 |
4.7824 |
3.7144 |
4.4031 |
| 1.7663 |
1.7635 |
| H21 |
2.7266 |
3.9074 |
3.5729 |
2.1585 |
4.0740 |
4.3839 |
1.0920 |
4.6854 |
4.4644 |
3.2894 |
4.4431 |
2.4770 |
3.0762 |
3.7144 |
3.9816 |
5.1559 |
5.0104 |
3.9816 |
5.1907 |
1.7663 |
| 1.7763 |
| H22 |
3.4248 |
4.5337 |
4.0764 |
2.1664 |
4.9366 |
5.2815 |
1.0935 |
5.4377 |
4.6843 |
3.5716 |
4.6287 |
2.4671 |
2.4979 |
4.4031 |
5.1907 |
5.9299 |
5.9880 |
5.1559 |
5.9299 |
1.7635 |
1.7763 |
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Maximum atom distance is 5.9880Å
between atoms H16 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.298 |
|
N1 |
C3 |
C6 |
112.298 |
|
N1 |
C4 |
C7 |
112.298 |
|
C2 |
N1 |
C3 |
110.984 |
|
C2 |
N1 |
C4 |
110.984 |
|
C3 |
N1 |
C4 |
110.984 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.156 |
|
N1 |
C2 |
H9 |
111.165 |
|
N1 |
C3 |
H10 |
108.156 |
|
N1 |
C3 |
H11 |
111.165 |
|
N1 |
C4 |
H12 |
108.156 |
|
N1 |
C4 |
H13 |
111.165 |
|
C2 |
C5 |
H14 |
112.172 |
|
C2 |
C5 |
H15 |
109.897 |
|
C2 |
C5 |
H16 |
110.432 |
|
C3 |
C6 |
H17 |
112.172 |
|
C3 |
C6 |
H18 |
109.897 |
|
C3 |
C6 |
H19 |
110.432 |
|
C4 |
C7 |
H20 |
112.172 |
|
C4 |
C7 |
H21 |
109.897 |
|
C4 |
C7 |
H22 |
110.432 |
|
C5 |
C2 |
H8 |
108.298 |
|
C5 |
C2 |
H9 |
110.398 |
|
C6 |
C3 |
H10 |
108.298 |
|
C6 |
C3 |
H11 |
110.398 |
|
C7 |
C4 |
H12 |
108.298 |
|
C7 |
C4 |
H13 |
110.399 |
|
H8 |
C2 |
H9 |
106.274 |
|
H10 |
C3 |
H11 |
106.274 |
|
H12 |
C4 |
H13 |
106.274 |
|
H14 |
C5 |
H15 |
107.926 |
|
H14 |
C5 |
H16 |
107.570 |
|
H15 |
C5 |
H16 |
108.736 |
|
H17 |
C6 |
H18 |
107.926 |
|
H17 |
C6 |
H19 |
107.570 |
|
H18 |
C6 |
H19 |
108.736 |
|
H20 |
C7 |
H21 |
107.926 |
|
H20 |
C7 |
H22 |
107.570 |
|
H21 |
C7 |
H22 |
108.737 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.