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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
HF/Def2TZVPP
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0487 |
|
0.0000 |
0.0000 |
0.0487 |
| C2 |
-0.3187 |
1.3582 |
0.4586 |
|
0.3328 |
-1.3549 |
0.4586 |
| C3 |
-1.0169 |
-0.9551 |
0.4586 |
|
-1.3397 |
0.3892 |
0.4586 |
| C4 |
1.3356 |
-0.4031 |
0.4586 |
|
1.0069 |
0.9657 |
0.4586 |
| C5 |
0.2795 |
2.4178 |
-0.4564 |
|
1.3469 |
-2.0272 |
-0.4564 |
| C6 |
-2.2336 |
-0.9668 |
-0.4564 |
|
-2.4291 |
-0.1529 |
-0.4564 |
| C7 |
1.9541 |
-1.4509 |
-0.4564 |
|
1.0821 |
2.1801 |
-0.4564 |
| H8 |
-1.3934 |
1.4752 |
0.4497 |
|
-0.5716 |
-1.9471 |
0.4497 |
| H9 |
-0.0030 |
1.5373 |
1.4896 |
|
0.6954 |
-1.3710 |
1.4896 |
| H10 |
-0.5808 |
-1.9443 |
0.4497 |
|
-1.4004 |
1.4686 |
0.4497 |
| H11 |
-1.3299 |
-0.7713 |
1.4896 |
|
-1.5351 |
0.0832 |
1.4896 |
| H12 |
1.9742 |
0.4692 |
0.4497 |
|
1.9720 |
0.4785 |
0.4497 |
| H13 |
1.3329 |
-0.7661 |
1.4896 |
|
0.8396 |
1.2878 |
1.4896 |
| H14 |
1.3611 |
2.3739 |
-0.4815 |
|
2.2906 |
-1.4969 |
-0.4815 |
| H15 |
-0.0831 |
2.2854 |
-1.4680 |
|
0.9638 |
-2.0739 |
-1.4680 |
| H16 |
0.0000 |
3.4092 |
-0.1167 |
|
1.5482 |
-3.0374 |
-0.1167 |
| H17 |
-2.7364 |
-0.0082 |
-0.4815 |
|
-2.4417 |
-1.2353 |
-0.4815 |
| H18 |
-1.9377 |
-1.2147 |
-1.4680 |
|
-2.2780 |
0.2023 |
-1.4680 |
| H19 |
-2.9525 |
-1.7046 |
-0.1167 |
|
-3.4046 |
0.1780 |
-0.1167 |
| H20 |
1.3753 |
-2.3657 |
-0.4815 |
|
0.1511 |
2.7322 |
-0.4815 |
| H21 |
2.0208 |
-1.0708 |
-1.4680 |
|
1.3142 |
1.8716 |
-1.4680 |
| H22 |
2.9525 |
-1.7046 |
-0.1167 |
|
1.8564 |
2.8595 |
-0.1167 |
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 |
|
1.4541 |
1.4541 |
1.4541 |
2.4857 |
2.4857 |
2.4857 |
2.0685 |
2.1070 |
2.0685 |
2.1070 |
2.0685 |
2.1070 |
2.7873 |
2.7441 |
3.4132 |
2.7873 |
2.7441 |
3.4132 |
2.7873 |
2.7441 |
3.4132 |
| C2 |
1.4541 |
| 2.4164 |
2.4164 |
1.5224 |
3.1480 |
3.7275 |
1.0811 |
1.0930 |
3.3130 |
2.5729 |
2.4593 |
2.8815 |
2.1765 |
2.1510 |
2.1539 |
2.9319 |
3.5990 |
4.0803 |
4.1978 |
3.8840 |
4.5181 |
| C3 |
1.4541 |
2.4164 |
| 2.4164 |
3.7275 |
1.5224 |
3.1480 |
2.4593 |
2.8815 |
1.0811 |
1.0930 |
3.3130 |
2.5729 |
4.1978 |
3.8840 |
4.5181 |
2.1765 |
2.1510 |
2.1539 |
2.9319 |
3.5990 |
4.0803 |
| C4 |
1.4541 |
2.4164 |
2.4164 |
| 3.1480 |
3.7275 |
1.5224 |
3.3130 |
2.5729 |
2.4593 |
2.8815 |
1.0811 |
1.0930 |
2.9319 |
3.5990 |
4.0803 |
4.1978 |
3.8840 |
4.5181 |
2.1765 |
2.1510 |
2.1539 |
| C5 |
2.4857 |
1.5224 |
3.7275 |
3.1480 |
| 4.2156 |
4.2156 |
2.1233 |
2.1545 |
4.5375 |
4.0678 |
2.7368 |
3.8773 |
1.0828 |
1.0827 |
1.0847 |
3.8706 |
4.3742 |
5.2493 |
4.9074 |
4.0281 |
4.9249 |
| C6 |
2.4857 |
3.1480 |
1.5224 |
3.7275 |
4.2156 |
| 4.2156 |
2.7368 |
3.8773 |
2.1232 |
2.1545 |
4.5375 |
4.0678 |
4.9074 |
4.0281 |
4.9249 |
1.0828 |
1.0827 |
1.0847 |
3.8706 |
4.3742 |
5.2493 |
| C7 |
2.4857 |
3.7275 |
3.1480 |
1.5224 |
4.2156 |
4.2156 |
| 4.5375 |
4.0678 |
2.7368 |
3.8773 |
2.1232 |
2.1545 |
3.8706 |
4.3742 |
5.2493 |
4.9074 |
4.0281 |
4.9249 |
1.0828 |
1.0827 |
1.0847 |
| H8 |
2.0685 |
1.0811 |
2.4593 |
3.3130 |
2.1233 |
2.7368 |
4.5375 |
| 1.7374 |
3.5147 |
2.4763 |
3.5147 |
3.6793 |
3.0434 |
2.4598 |
2.4501 |
2.2070 |
3.3479 |
3.5864 |
4.8255 |
4.6707 |
5.4147 |
| H9 |
2.1070 |
1.0930 |
2.8815 |
2.5729 |
2.1545 |
3.8773 |
4.0678 |
1.7374 |
| 3.6793 |
2.6627 |
2.4763 |
2.6627 |
2.5388 |
3.0517 |
2.4666 |
3.7075 |
4.4792 |
4.6679 |
4.5846 |
4.4322 |
4.6717 |
| H10 |
2.0685 |
3.3130 |
1.0811 |
2.4593 |
4.5375 |
2.1232 |
2.7368 |
3.5147 |
3.6793 |
| 1.7374 |
3.5147 |
2.4763 |
4.8255 |
4.6707 |
5.4147 |
3.0434 |
2.4598 |
2.4501 |
2.2070 |
3.3479 |
3.5864 |
| H11 |
2.1070 |
2.5729 |
1.0930 |
2.8815 |
4.0678 |
2.1545 |
3.8773 |
2.4763 |
2.6627 |
1.7374 |
| 3.6793 |
2.6627 |
4.5846 |
4.4322 |
4.6717 |
2.5388 |
3.0517 |
2.4666 |
3.7075 |
4.4792 |
4.6679 |
| H12 |
2.0685 |
2.4593 |
3.3130 |
1.0811 |
2.7368 |
4.5375 |
2.1232 |
3.5147 |
2.4763 |
3.5147 |
3.6793 |
| 1.7374 |
2.2070 |
3.3479 |
3.5864 |
4.8255 |
4.6707 |
5.4147 |
3.0434 |
2.4598 |
2.4501 |
| H13 |
2.1070 |
2.8815 |
2.5729 |
1.0930 |
3.8773 |
4.0678 |
2.1545 |
3.6793 |
2.6627 |
2.4763 |
2.6627 |
1.7374 |
| 3.7075 |
4.4792 |
4.6679 |
4.5846 |
4.4322 |
4.6717 |
2.5388 |
3.0517 |
2.4666 |
| H14 |
2.7873 |
2.1765 |
4.1978 |
2.9319 |
1.0828 |
4.9074 |
3.8706 |
3.0434 |
2.5388 |
4.8255 |
4.5846 |
2.2070 |
3.7075 |
| 1.7511 |
1.7486 |
4.7396 |
4.9732 |
5.9476 |
4.7396 |
3.6433 |
4.3932 |
| H15 |
2.7441 |
2.1510 |
3.8840 |
3.5990 |
1.0827 |
4.0281 |
4.3742 |
2.4598 |
3.0517 |
4.6707 |
4.4322 |
3.3479 |
4.4792 |
1.7511 |
| 1.7595 |
3.6433 |
3.9611 |
5.0970 |
4.9732 |
3.9611 |
5.1924 |
| H16 |
3.4132 |
2.1539 |
4.5181 |
4.0803 |
1.0847 |
4.9249 |
5.2493 |
2.4501 |
2.4666 |
5.4147 |
4.6717 |
3.5864 |
4.6679 |
1.7486 |
1.7595 |
| 4.3932 |
5.1924 |
5.9050 |
5.9476 |
5.0970 |
5.9050 |
| H17 |
2.7873 |
2.9319 |
2.1765 |
4.1978 |
3.8706 |
1.0828 |
4.9074 |
2.2070 |
3.7075 |
3.0434 |
2.5388 |
4.8255 |
4.5846 |
4.7396 |
3.6433 |
4.3932 |
| 1.7511 |
1.7486 |
4.7396 |
4.9732 |
5.9476 |
| H18 |
2.7441 |
3.5990 |
2.1510 |
3.8840 |
4.3742 |
1.0827 |
4.0281 |
3.3479 |
4.4792 |
2.4598 |
3.0517 |
4.6707 |
4.4322 |
4.9732 |
3.9611 |
5.1924 |
1.7511 |
| 1.7595 |
3.6433 |
3.9611 |
5.0970 |
| H19 |
3.4132 |
4.0803 |
2.1539 |
4.5181 |
5.2493 |
1.0847 |
4.9249 |
3.5864 |
4.6679 |
2.4501 |
2.4666 |
5.4147 |
4.6717 |
5.9476 |
5.0970 |
5.9050 |
1.7486 |
1.7595 |
| 4.3932 |
5.1924 |
5.9050 |
| H20 |
2.7873 |
4.1978 |
2.9319 |
2.1765 |
4.9074 |
3.8706 |
1.0828 |
4.8255 |
4.5846 |
2.2070 |
3.7075 |
3.0434 |
2.5388 |
4.7396 |
4.9732 |
5.9476 |
4.7396 |
3.6433 |
4.3932 |
| 1.7511 |
1.7486 |
| H21 |
2.7441 |
3.8840 |
3.5990 |
2.1510 |
4.0281 |
4.3742 |
1.0827 |
4.6707 |
4.4322 |
3.3479 |
4.4792 |
2.4598 |
3.0517 |
3.6433 |
3.9611 |
5.0970 |
4.9732 |
3.9611 |
5.1924 |
1.7511 |
| 1.7595 |
| H22 |
3.4132 |
4.5181 |
4.0803 |
2.1539 |
4.9249 |
5.2493 |
1.0847 |
5.4147 |
4.6717 |
3.5864 |
4.6679 |
2.4501 |
2.4666 |
4.3932 |
5.1924 |
5.9050 |
5.9476 |
5.0970 |
5.9050 |
1.7486 |
1.7595 |
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Maximum atom distance is 5.9476Å
between atoms H17 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
113.233 |
|
N1 |
C3 |
C6 |
113.233 |
|
N1 |
C4 |
C7 |
113.233 |
|
C2 |
N1 |
C3 |
112.381 |
|
C2 |
N1 |
C4 |
112.381 |
|
C3 |
N1 |
C4 |
112.381 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.455 |
|
N1 |
C2 |
H9 |
110.835 |
|
N1 |
C3 |
H10 |
108.455 |
|
N1 |
C3 |
H11 |
110.835 |
|
N1 |
C4 |
H12 |
108.455 |
|
N1 |
C4 |
H13 |
110.835 |
|
C2 |
C5 |
H14 |
112.225 |
|
C2 |
C5 |
H15 |
110.174 |
|
C2 |
C5 |
H16 |
110.283 |
|
C3 |
C6 |
H17 |
112.225 |
|
C3 |
C6 |
H18 |
110.174 |
|
C3 |
C6 |
H19 |
110.283 |
|
C4 |
C7 |
H20 |
112.225 |
|
C4 |
C7 |
H21 |
110.174 |
|
C4 |
C7 |
H22 |
110.283 |
|
C5 |
C2 |
H8 |
108.081 |
|
C5 |
C2 |
H9 |
109.838 |
|
C6 |
C3 |
H10 |
108.081 |
|
C6 |
C3 |
H11 |
109.838 |
|
C7 |
C4 |
H12 |
108.081 |
|
C7 |
C4 |
H13 |
109.838 |
|
H8 |
C2 |
H9 |
106.098 |
|
H10 |
C3 |
H11 |
106.098 |
|
H12 |
C4 |
H13 |
106.098 |
|
H14 |
C5 |
H15 |
107.933 |
|
H14 |
C5 |
H16 |
107.560 |
|
H15 |
C5 |
H16 |
108.546 |
|
H17 |
C6 |
H18 |
107.932 |
|
H17 |
C6 |
H19 |
107.560 |
|
H18 |
C6 |
H19 |
108.546 |
|
H20 |
C7 |
H21 |
107.933 |
|
H20 |
C7 |
H22 |
107.560 |
|
H21 |
C7 |
H22 |
108.546 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.