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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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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 |
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Maximum atom distance is 6.1885Å
between atoms H16 and H20.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.