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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
CID/6-31G*
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0255 |
|
0.0000 |
-0.0000 |
-0.0255 |
| C2 |
-0.3237 |
1.3547 |
0.4543 |
|
-1.3153 |
0.4584 |
-0.4543 |
| C3 |
-1.0114 |
-0.9577 |
0.4543 |
|
1.0546 |
0.9098 |
-0.4543 |
| C4 |
1.3351 |
-0.3970 |
0.4543 |
|
0.2606 |
-1.3683 |
-0.4543 |
| C5 |
0.2904 |
2.4139 |
-0.4464 |
|
-2.4309 |
-0.0460 |
0.4464 |
| C6 |
-2.2357 |
-0.9554 |
-0.4464 |
|
1.1756 |
2.1282 |
0.4464 |
| C7 |
1.9453 |
-1.4585 |
-0.4464 |
|
1.2552 |
-2.0822 |
0.4464 |
| H8 |
-1.4035 |
1.4711 |
0.4263 |
|
-1.3224 |
1.5445 |
-0.4263 |
| H9 |
-0.0253 |
1.5214 |
1.4981 |
|
-1.5111 |
0.1784 |
-1.4981 |
| H10 |
-0.5723 |
-1.9511 |
0.4263 |
|
1.9988 |
0.3729 |
-0.4263 |
| H11 |
-1.3049 |
-0.7826 |
1.4981 |
|
0.9100 |
1.2195 |
-1.4981 |
| H12 |
1.9758 |
0.4799 |
0.4263 |
|
-0.6764 |
-1.9174 |
-0.4263 |
| H13 |
1.3302 |
-0.7387 |
1.4981 |
|
0.6011 |
-1.3978 |
-1.4981 |
| H14 |
1.3769 |
2.3723 |
-0.4478 |
|
-2.4989 |
-1.1311 |
0.4478 |
| H15 |
-0.0511 |
2.2732 |
-1.4685 |
|
-2.2565 |
0.2797 |
1.4685 |
| H16 |
0.0000 |
3.4097 |
-0.1156 |
|
-3.3924 |
0.3432 |
0.1156 |
| H17 |
-2.7429 |
0.0062 |
-0.4478 |
|
0.2699 |
2.7296 |
0.4478 |
| H18 |
-1.9431 |
-1.1809 |
-1.4685 |
|
1.3705 |
1.8144 |
1.4685 |
| H19 |
-2.9529 |
-1.7049 |
-0.1156 |
|
1.9935 |
2.7663 |
0.1156 |
| H20 |
1.3661 |
-2.3786 |
-0.4478 |
|
2.2290 |
-1.5986 |
0.4478 |
| H21 |
1.9942 |
-1.0924 |
-1.4685 |
|
0.8861 |
-2.0941 |
1.4685 |
| H22 |
2.9529 |
-1.7049 |
-0.1156 |
|
1.3989 |
-3.1095 |
0.1156 |
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 |
|
1.4574 |
1.4574 |
1.4574 |
2.4767 |
2.4767 |
2.4767 |
2.0724 |
2.1175 |
2.0724 |
2.1175 |
2.0724 |
2.1175 |
2.7835 |
2.7207 |
3.4126 |
2.7835 |
2.7207 |
3.4126 |
2.7835 |
2.7207 |
3.4126 |
| C2 |
1.4574 |
| 2.4125 |
2.4125 |
1.5200 |
3.1311 |
3.7247 |
1.0865 |
1.0982 |
3.3152 |
2.5730 |
2.4604 |
2.8649 |
2.1775 |
2.1483 |
2.1570 |
2.9129 |
3.5706 |
4.0741 |
4.1960 |
3.8805 |
4.5191 |
| C3 |
1.4574 |
2.4125 |
| 2.4125 |
3.7247 |
1.5200 |
3.1311 |
2.4604 |
2.8649 |
1.0865 |
1.0982 |
3.3152 |
2.5730 |
4.1960 |
3.8805 |
4.5191 |
2.1775 |
2.1483 |
2.1570 |
2.9129 |
3.5706 |
4.0741 |
| C4 |
1.4574 |
2.4125 |
2.4125 |
| 3.1311 |
3.7247 |
1.5200 |
3.3152 |
2.5730 |
2.4604 |
2.8649 |
1.0865 |
1.0982 |
2.9129 |
3.5706 |
4.0741 |
4.1960 |
3.8805 |
4.5191 |
2.1775 |
2.1483 |
2.1570 |
| C5 |
2.4767 |
1.5200 |
3.7247 |
3.1311 |
| 4.2112 |
4.2112 |
2.1260 |
2.1627 |
4.5342 |
4.0674 |
2.7096 |
3.8472 |
1.0872 |
1.0868 |
1.0888 |
3.8727 |
4.3538 |
5.2529 |
4.9117 |
4.0301 |
4.9155 |
| C6 |
2.4767 |
3.1311 |
1.5200 |
3.7247 |
4.2112 |
| 4.2112 |
2.7096 |
3.8472 |
2.1260 |
2.1627 |
4.5342 |
4.0674 |
4.9117 |
4.0301 |
4.9155 |
1.0872 |
1.0868 |
1.0888 |
3.8727 |
4.3538 |
5.2529 |
| C7 |
2.4767 |
3.7247 |
3.1311 |
1.5200 |
4.2112 |
4.2112 |
| 4.5342 |
4.0674 |
2.7096 |
3.8472 |
2.1260 |
2.1627 |
3.8727 |
4.3538 |
5.2529 |
4.9117 |
4.0301 |
4.9155 |
1.0872 |
1.0868 |
1.0888 |
| H8 |
2.0724 |
1.0865 |
2.4604 |
3.3152 |
2.1260 |
2.7096 |
4.5342 |
| 1.7466 |
3.5217 |
2.4976 |
3.5217 |
3.6750 |
3.0507 |
2.4622 |
2.4539 |
2.1688 |
3.3037 |
3.5750 |
4.8223 |
4.6590 |
5.4184 |
| H9 |
2.1175 |
1.0982 |
2.8649 |
2.5730 |
2.1627 |
3.8472 |
4.0674 |
1.7466 |
| 3.6750 |
2.6355 |
2.4976 |
2.6355 |
2.5449 |
3.0605 |
2.4840 |
3.6698 |
4.4475 |
4.6457 |
4.5751 |
4.4397 |
4.6779 |
| H10 |
2.0724 |
3.3152 |
1.0865 |
2.4604 |
4.5342 |
2.1260 |
2.7096 |
3.5217 |
3.6750 |
| 1.7466 |
3.5217 |
2.4976 |
4.8223 |
4.6590 |
5.4184 |
3.0507 |
2.4622 |
2.4539 |
2.1688 |
3.3037 |
3.5750 |
| H11 |
2.1175 |
2.5730 |
1.0982 |
2.8649 |
4.0674 |
2.1627 |
3.8472 |
2.4976 |
2.6355 |
1.7466 |
| 3.6750 |
2.6355 |
4.5751 |
4.4397 |
4.6779 |
2.5449 |
3.0605 |
2.4840 |
3.6698 |
4.4475 |
4.6457 |
| H12 |
2.0724 |
2.4604 |
3.3152 |
1.0865 |
2.7096 |
4.5342 |
2.1260 |
3.5217 |
2.4976 |
3.5217 |
3.6750 |
| 1.7466 |
2.1688 |
3.3037 |
3.5750 |
4.8223 |
4.6590 |
5.4184 |
3.0507 |
2.4622 |
2.4539 |
| H13 |
2.1175 |
2.8649 |
2.5730 |
1.0982 |
3.8472 |
4.0674 |
2.1627 |
3.6750 |
2.6355 |
2.4976 |
2.6355 |
1.7466 |
| 3.6698 |
4.4475 |
4.6457 |
4.5751 |
4.4397 |
4.6779 |
2.5449 |
3.0605 |
2.4840 |
| H14 |
2.7835 |
2.1775 |
4.1960 |
2.9129 |
1.0872 |
4.9117 |
3.8727 |
3.0507 |
2.5449 |
4.8223 |
4.5751 |
2.1688 |
3.6698 |
| 1.7580 |
1.7557 |
4.7509 |
4.9688 |
5.9566 |
4.7509 |
3.6643 |
4.3838 |
| H15 |
2.7207 |
2.1483 |
3.8805 |
3.5706 |
1.0868 |
4.0301 |
4.3538 |
2.4622 |
3.0605 |
4.6590 |
4.4397 |
3.3037 |
4.4475 |
1.7580 |
| 1.7677 |
3.6643 |
3.9383 |
5.1065 |
4.9688 |
3.9383 |
5.1652 |
| H16 |
3.4126 |
2.1570 |
4.5191 |
4.0741 |
1.0888 |
4.9155 |
5.2529 |
2.4539 |
2.4840 |
5.4184 |
4.6779 |
3.5750 |
4.6457 |
1.7557 |
1.7677 |
| 4.3838 |
5.1652 |
5.9058 |
5.9566 |
5.1065 |
5.9058 |
| H17 |
2.7835 |
2.9129 |
2.1775 |
4.1960 |
3.8727 |
1.0872 |
4.9117 |
2.1688 |
3.6698 |
3.0507 |
2.5449 |
4.8223 |
4.5751 |
4.7509 |
3.6643 |
4.3838 |
| 1.7580 |
1.7557 |
4.7509 |
4.9688 |
5.9566 |
| H18 |
2.7207 |
3.5706 |
2.1483 |
3.8805 |
4.3538 |
1.0868 |
4.0301 |
3.3037 |
4.4475 |
2.4622 |
3.0605 |
4.6590 |
4.4397 |
4.9688 |
3.9383 |
5.1652 |
1.7580 |
| 1.7677 |
3.6643 |
3.9383 |
5.1065 |
| H19 |
3.4126 |
4.0741 |
2.1570 |
4.5191 |
5.2529 |
1.0888 |
4.9155 |
3.5750 |
4.6457 |
2.4539 |
2.4840 |
5.4184 |
4.6779 |
5.9566 |
5.1065 |
5.9058 |
1.7557 |
1.7677 |
| 4.3838 |
5.1652 |
5.9058 |
| H20 |
2.7835 |
4.1960 |
2.9129 |
2.1775 |
4.9117 |
3.8727 |
1.0872 |
4.8223 |
4.5751 |
2.1688 |
3.6698 |
3.0507 |
2.5449 |
4.7509 |
4.9688 |
5.9566 |
4.7509 |
3.6643 |
4.3838 |
| 1.7580 |
1.7557 |
| H21 |
2.7207 |
3.8805 |
3.5706 |
2.1483 |
4.0301 |
4.3538 |
1.0868 |
4.6590 |
4.4397 |
3.3037 |
4.4475 |
2.4622 |
3.0605 |
3.6643 |
3.9383 |
5.1065 |
4.9688 |
3.9383 |
5.1652 |
1.7580 |
| 1.7677 |
| H22 |
3.4126 |
4.5191 |
4.0741 |
2.1570 |
4.9155 |
5.2529 |
1.0888 |
5.4184 |
4.6779 |
3.5750 |
4.6457 |
2.4539 |
2.4840 |
4.3838 |
5.1652 |
5.9058 |
5.9566 |
5.1065 |
5.9058 |
1.7557 |
1.7677 |
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Maximum atom distance is 5.9566Å
between atoms H14 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.560 |
|
N1 |
C3 |
C6 |
112.560 |
|
N1 |
C4 |
C7 |
112.560 |
|
C2 |
N1 |
C3 |
111.724 |
|
C2 |
N1 |
C4 |
111.724 |
|
C3 |
N1 |
C4 |
111.724 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.225 |
|
N1 |
C2 |
H9 |
111.122 |
|
N1 |
C3 |
H10 |
108.225 |
|
N1 |
C3 |
H11 |
111.122 |
|
N1 |
C4 |
H12 |
108.225 |
|
N1 |
C4 |
H13 |
111.122 |
|
C2 |
C5 |
H14 |
112.203 |
|
C2 |
C5 |
H15 |
109.886 |
|
C2 |
C5 |
H16 |
110.458 |
|
C3 |
C6 |
H17 |
112.203 |
|
C3 |
C6 |
H18 |
109.886 |
|
C3 |
C6 |
H19 |
110.458 |
|
C4 |
C7 |
H20 |
112.203 |
|
C4 |
C7 |
H21 |
109.886 |
|
C4 |
C7 |
H22 |
110.458 |
|
C5 |
C2 |
H8 |
108.157 |
|
C5 |
C2 |
H9 |
110.344 |
|
C6 |
C3 |
H10 |
108.157 |
|
C6 |
C3 |
H11 |
110.344 |
|
C7 |
C4 |
H12 |
108.157 |
|
C7 |
C4 |
H13 |
110.344 |
|
H8 |
C2 |
H9 |
106.159 |
|
H10 |
C3 |
H11 |
106.159 |
|
H12 |
C4 |
H13 |
106.159 |
|
H14 |
C5 |
H15 |
107.929 |
|
H14 |
C5 |
H16 |
107.574 |
|
H15 |
C5 |
H16 |
108.680 |
|
H17 |
C6 |
H18 |
107.929 |
|
H17 |
C6 |
H19 |
107.574 |
|
H18 |
C6 |
H19 |
108.680 |
|
H20 |
C7 |
H21 |
107.929 |
|
H20 |
C7 |
H22 |
107.574 |
|
H21 |
C7 |
H22 |
108.680 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.