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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
CCD/TZVP
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0056 |
|
-0.0000 |
-0.0000 |
0.0056 |
| C2 |
0.3323 |
1.3519 |
-0.4458 |
|
-0.6820 |
-1.2136 |
-0.4458 |
| C3 |
1.0046 |
-0.9637 |
-0.4458 |
|
1.3920 |
0.0162 |
-0.4458 |
| C4 |
-1.3369 |
-0.3882 |
-0.4458 |
|
-0.7100 |
1.1974 |
-0.4458 |
| C5 |
-0.2852 |
2.4329 |
0.4337 |
|
-1.8718 |
-1.5801 |
0.4337 |
| C6 |
2.2496 |
-0.9694 |
0.4337 |
|
2.3043 |
-0.8309 |
0.4337 |
| C7 |
-1.9643 |
-1.4635 |
0.4337 |
|
-0.4325 |
2.4111 |
0.4337 |
| H8 |
1.4170 |
1.4644 |
-0.4144 |
|
0.0325 |
-2.0374 |
-0.4144 |
| H9 |
0.0315 |
1.4972 |
-1.4974 |
|
-1.0008 |
-1.1139 |
-1.4974 |
| H10 |
0.5597 |
-1.9593 |
-0.4144 |
|
1.7482 |
1.0469 |
-0.4144 |
| H11 |
1.2809 |
-0.7758 |
-1.4974 |
|
1.4651 |
-0.3098 |
-1.4974 |
| H12 |
-1.9767 |
0.4949 |
-0.4144 |
|
-1.7807 |
0.9905 |
-0.4144 |
| H13 |
-1.3123 |
-0.7213 |
-1.4974 |
|
-0.4643 |
1.4237 |
-1.4974 |
| H14 |
-1.3751 |
2.3805 |
0.4371 |
|
-2.6312 |
-0.7967 |
0.4371 |
| H15 |
0.0634 |
2.3202 |
1.4613 |
|
-1.5403 |
-1.7363 |
1.4613 |
| H16 |
0.0000 |
3.4238 |
0.0726 |
|
-2.3413 |
-2.4982 |
0.0726 |
| H17 |
2.7491 |
0.0006 |
0.4371 |
|
2.0055 |
-1.8803 |
0.4371 |
| H18 |
1.9776 |
-1.2150 |
1.4613 |
|
2.2738 |
-0.4658 |
1.4613 |
| H19 |
2.9651 |
-1.7119 |
0.0726 |
|
3.3341 |
-0.7785 |
0.0726 |
| H20 |
-1.3741 |
-2.3811 |
0.4371 |
|
0.6256 |
2.6770 |
0.4371 |
| H21 |
-2.0410 |
-1.1052 |
1.4613 |
|
-0.7335 |
2.2021 |
1.4613 |
| H22 |
-2.9651 |
-1.7119 |
0.0726 |
|
-0.9929 |
3.2767 |
0.0726 |
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 |
|
1.4635 |
1.4635 |
1.4635 |
2.4867 |
2.4867 |
2.4867 |
2.0805 |
2.1217 |
2.0805 |
2.1217 |
2.0805 |
2.1217 |
2.7828 |
2.7397 |
3.4245 |
2.7828 |
2.7397 |
3.4245 |
2.7828 |
2.7397 |
3.4245 |
| C2 |
1.4635 |
| 2.4112 |
2.4112 |
1.5243 |
3.1365 |
3.7382 |
1.0909 |
1.1035 |
3.3191 |
2.5560 |
2.4630 |
2.8476 |
2.1801 |
2.1556 |
2.1615 |
2.9063 |
3.5962 |
4.0727 |
4.1983 |
3.9123 |
4.5308 |
| C3 |
1.4635 |
2.4112 |
| 2.4112 |
3.7382 |
1.5243 |
3.1365 |
2.4630 |
2.8476 |
1.0909 |
1.1035 |
3.3191 |
2.5560 |
4.1983 |
3.9123 |
4.5308 |
2.1801 |
2.1556 |
2.1615 |
2.9063 |
3.5962 |
4.0727 |
| C4 |
1.4635 |
2.4112 |
2.4112 |
| 3.1365 |
3.7382 |
1.5243 |
3.3191 |
2.5560 |
2.4630 |
2.8476 |
1.0909 |
1.1035 |
2.9063 |
3.5962 |
4.0727 |
4.1983 |
3.9123 |
4.5308 |
2.1801 |
2.1556 |
2.1615 |
| C5 |
2.4867 |
1.5243 |
3.7382 |
3.1365 |
| 4.2428 |
4.2428 |
2.1342 |
2.1692 |
4.5524 |
4.0593 |
2.7085 |
3.8384 |
1.0911 |
1.0909 |
1.0926 |
3.8889 |
4.4140 |
5.2796 |
4.9356 |
4.0812 |
4.9489 |
| C6 |
2.4867 |
3.1365 |
1.5243 |
3.7382 |
4.2428 |
| 4.2428 |
2.7085 |
3.8384 |
2.1342 |
2.1692 |
4.5524 |
4.0593 |
4.9356 |
4.0812 |
4.9489 |
1.0911 |
1.0909 |
1.0926 |
3.8889 |
4.4140 |
5.2796 |
| C7 |
2.4867 |
3.7382 |
3.1365 |
1.5243 |
4.2428 |
4.2428 |
| 4.5524 |
4.0593 |
2.7085 |
3.8384 |
2.1342 |
2.1692 |
3.8889 |
4.4140 |
5.2796 |
4.9356 |
4.0812 |
4.9489 |
1.0911 |
1.0909 |
1.0926 |
| H8 |
2.0805 |
1.0909 |
2.4630 |
3.3191 |
2.1342 |
2.7085 |
4.5524 |
| 1.7589 |
3.5294 |
2.4920 |
3.5294 |
3.6605 |
3.0594 |
2.4663 |
2.4666 |
2.1546 |
3.3183 |
3.5669 |
4.8273 |
4.6988 |
5.4340 |
| H9 |
2.1217 |
1.1035 |
2.8476 |
2.5560 |
2.1692 |
3.8384 |
4.0593 |
1.7589 |
| 3.6605 |
2.5938 |
2.4920 |
2.5938 |
2.5497 |
3.0712 |
2.4855 |
3.6562 |
4.4606 |
4.6227 |
4.5562 |
4.4521 |
4.6629 |
| H10 |
2.0805 |
3.3191 |
1.0909 |
2.4630 |
4.5524 |
2.1342 |
2.7085 |
3.5294 |
3.6605 |
| 1.7589 |
3.5294 |
2.4920 |
4.8273 |
4.6988 |
5.4340 |
3.0594 |
2.4663 |
2.4666 |
2.1546 |
3.3183 |
3.5669 |
| H11 |
2.1217 |
2.5560 |
1.1035 |
2.8476 |
4.0593 |
2.1692 |
3.8384 |
2.4920 |
2.5938 |
1.7589 |
| 3.6605 |
2.5938 |
4.5562 |
4.4521 |
4.6629 |
2.5497 |
3.0712 |
2.4855 |
3.6562 |
4.4606 |
4.6227 |
| H12 |
2.0805 |
2.4630 |
3.3191 |
1.0909 |
2.7085 |
4.5524 |
2.1342 |
3.5294 |
2.4920 |
3.5294 |
3.6605 |
| 1.7589 |
2.1546 |
3.3183 |
3.5669 |
4.8273 |
4.6988 |
5.4340 |
3.0594 |
2.4663 |
2.4666 |
| H13 |
2.1217 |
2.8476 |
2.5560 |
1.1035 |
3.8384 |
4.0593 |
2.1692 |
3.6605 |
2.5938 |
2.4920 |
2.5938 |
1.7589 |
| 3.6562 |
4.4606 |
4.6227 |
4.5562 |
4.4521 |
4.6629 |
2.5497 |
3.0712 |
2.4855 |
| H14 |
2.7828 |
2.1801 |
4.1983 |
2.9063 |
1.0911 |
4.9356 |
3.8889 |
3.0594 |
2.5497 |
4.8273 |
4.5562 |
2.1546 |
3.6562 |
| 1.7668 |
1.7641 |
4.7616 |
5.0217 |
5.9764 |
4.7616 |
3.6936 |
4.4056 |
| H15 |
2.7397 |
2.1556 |
3.9123 |
3.5962 |
1.0909 |
4.0812 |
4.4140 |
2.4663 |
3.0712 |
4.6988 |
4.4521 |
3.3183 |
4.4606 |
1.7668 |
| 1.7750 |
3.6936 |
4.0201 |
5.1581 |
5.0217 |
4.0201 |
5.2305 |
| H16 |
3.4245 |
2.1615 |
4.5308 |
4.0727 |
1.0926 |
4.9489 |
5.2796 |
2.4666 |
2.4855 |
5.4340 |
4.6629 |
3.5669 |
4.6227 |
1.7641 |
1.7750 |
| 4.4056 |
5.2305 |
5.9302 |
5.9764 |
5.1581 |
5.9302 |
| H17 |
2.7828 |
2.9063 |
2.1801 |
4.1983 |
3.8889 |
1.0911 |
4.9356 |
2.1546 |
3.6562 |
3.0594 |
2.5497 |
4.8273 |
4.5562 |
4.7616 |
3.6936 |
4.4056 |
| 1.7668 |
1.7641 |
4.7616 |
5.0217 |
5.9764 |
| H18 |
2.7397 |
3.5962 |
2.1556 |
3.9123 |
4.4140 |
1.0909 |
4.0812 |
3.3183 |
4.4606 |
2.4663 |
3.0712 |
4.6988 |
4.4521 |
5.0217 |
4.0201 |
5.2305 |
1.7668 |
| 1.7750 |
3.6936 |
4.0201 |
5.1581 |
| H19 |
3.4245 |
4.0727 |
2.1615 |
4.5308 |
5.2796 |
1.0926 |
4.9489 |
3.5669 |
4.6227 |
2.4666 |
2.4855 |
5.4340 |
4.6629 |
5.9764 |
5.1581 |
5.9302 |
1.7641 |
1.7750 |
| 4.4056 |
5.2305 |
5.9302 |
| H20 |
2.7828 |
4.1983 |
2.9063 |
2.1801 |
4.9356 |
3.8889 |
1.0911 |
4.8273 |
4.5562 |
2.1546 |
3.6562 |
3.0594 |
2.5497 |
4.7616 |
5.0217 |
5.9764 |
4.7616 |
3.6936 |
4.4056 |
| 1.7668 |
1.7641 |
| H21 |
2.7397 |
3.9123 |
3.5962 |
2.1556 |
4.0812 |
4.4140 |
1.0909 |
4.6988 |
4.4521 |
3.3183 |
4.4606 |
2.4663 |
3.0712 |
3.6936 |
4.0201 |
5.1581 |
5.0217 |
4.0201 |
5.2305 |
1.7668 |
| 1.7750 |
| H22 |
3.4245 |
4.5308 |
4.0727 |
2.1615 |
4.9489 |
5.2796 |
1.0926 |
5.4340 |
4.6629 |
3.5669 |
4.6227 |
2.4666 |
2.4855 |
4.4056 |
5.2305 |
5.9302 |
5.9764 |
5.1581 |
5.9302 |
1.7641 |
1.7750 |
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Maximum atom distance is 5.9764Å
between atoms H14 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.654 |
|
N1 |
C3 |
C6 |
112.654 |
|
N1 |
C4 |
C7 |
112.654 |
|
C2 |
N1 |
C3 |
110.934 |
|
C2 |
N1 |
C4 |
110.934 |
|
C3 |
N1 |
C4 |
110.934 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.189 |
|
N1 |
C2 |
H9 |
110.716 |
|
N1 |
C3 |
H10 |
108.189 |
|
N1 |
C3 |
H11 |
110.716 |
|
N1 |
C4 |
H12 |
108.189 |
|
N1 |
C4 |
H13 |
110.716 |
|
C2 |
C5 |
H14 |
111.862 |
|
C2 |
C5 |
H15 |
109.921 |
|
C2 |
C5 |
H16 |
110.288 |
|
C3 |
C6 |
H17 |
111.862 |
|
C3 |
C6 |
H18 |
109.921 |
|
C3 |
C6 |
H19 |
110.288 |
|
C4 |
C7 |
H20 |
111.863 |
|
C4 |
C7 |
H21 |
109.921 |
|
C4 |
C7 |
H22 |
110.288 |
|
C5 |
C2 |
H8 |
108.243 |
|
C5 |
C2 |
H9 |
110.248 |
|
C6 |
C3 |
H10 |
108.243 |
|
C6 |
C3 |
H11 |
110.248 |
|
C7 |
C4 |
H12 |
108.243 |
|
C7 |
C4 |
H13 |
110.248 |
|
H8 |
C2 |
H9 |
106.550 |
|
H10 |
C3 |
H11 |
106.550 |
|
H12 |
C4 |
H13 |
106.550 |
|
H14 |
C5 |
H15 |
108.140 |
|
H14 |
C5 |
H16 |
107.778 |
|
H15 |
C5 |
H16 |
108.762 |
|
H17 |
C6 |
H18 |
108.140 |
|
H17 |
C6 |
H19 |
107.778 |
|
H18 |
C6 |
H19 |
108.762 |
|
H20 |
C7 |
H21 |
108.140 |
|
H20 |
C7 |
H22 |
107.778 |
|
H21 |
C7 |
H22 |
108.762 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.