|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBE1PBE/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 |
0.0735 |
|
-0.0000 |
-0.0000 |
0.0735 |
| C2 |
-0.3354 |
1.3767 |
0.4580 |
|
-1.1242 |
-0.8625 |
0.4580 |
| C3 |
-1.0245 |
-0.9788 |
0.4580 |
|
-0.1848 |
1.4048 |
0.4580 |
| C4 |
1.3599 |
-0.3979 |
0.4580 |
|
1.3090 |
-0.5424 |
0.4580 |
| C5 |
0.3006 |
2.4154 |
-0.4587 |
|
-1.2797 |
-2.0705 |
-0.4587 |
| C6 |
-2.2421 |
-0.9473 |
-0.4587 |
|
-1.1532 |
2.1435 |
-0.4587 |
| C7 |
1.9415 |
-1.4681 |
-0.4587 |
|
2.4329 |
-0.0730 |
-0.4587 |
| H8 |
-1.4241 |
1.4815 |
0.4027 |
|
-2.0383 |
-0.2618 |
0.4027 |
| H9 |
-0.0589 |
1.5769 |
1.5133 |
|
-1.0343 |
-1.1918 |
1.5133 |
| H10 |
-0.5710 |
-1.9741 |
0.4027 |
|
0.7924 |
1.8961 |
0.4027 |
| H11 |
-1.3362 |
-0.8395 |
1.5133 |
|
-0.5150 |
1.4916 |
1.5133 |
| H12 |
1.9951 |
0.4926 |
0.4027 |
|
1.2458 |
-1.6343 |
0.4027 |
| H13 |
1.3951 |
-0.7375 |
1.5133 |
|
1.5493 |
-0.2998 |
1.5133 |
| H14 |
1.3949 |
2.3742 |
-0.4281 |
|
-0.4012 |
-2.7243 |
-0.4281 |
| H15 |
-0.0128 |
2.2407 |
-1.4922 |
|
-1.4144 |
-1.7379 |
-1.4922 |
| H16 |
0.0000 |
3.4270 |
-0.1632 |
|
-2.1480 |
-2.6703 |
-0.1632 |
| H17 |
-2.7536 |
0.0209 |
-0.4281 |
|
-2.1587 |
1.7096 |
-0.4281 |
| H18 |
-1.9341 |
-1.1314 |
-1.4922 |
|
-0.7978 |
2.0938 |
-1.4922 |
| H19 |
-2.9679 |
-1.7135 |
-0.1632 |
|
-1.2385 |
3.1954 |
-0.1632 |
| H20 |
1.3587 |
-2.3951 |
-0.4281 |
|
2.5599 |
1.0147 |
-0.4281 |
| H21 |
1.9469 |
-1.1092 |
-1.4922 |
|
2.2122 |
-0.3560 |
-1.4922 |
| H22 |
2.9679 |
-1.7135 |
-0.1632 |
|
3.3865 |
-0.5251 |
-0.1632 |
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 |
|
1.4682 |
1.4682 |
1.4682 |
2.4915 |
2.4915 |
2.4915 |
2.0812 |
2.1361 |
2.0812 |
2.1361 |
2.0812 |
2.1361 |
2.7990 |
2.7335 |
3.4352 |
2.7990 |
2.7335 |
3.4352 |
2.7990 |
2.7335 |
3.4352 |
| C2 |
1.4682 |
| 2.4542 |
2.4542 |
1.5244 |
3.1428 |
3.7572 |
1.0952 |
1.1091 |
3.3595 |
2.6507 |
2.4932 |
2.9288 |
2.1850 |
2.1573 |
2.1685 |
2.9105 |
3.5566 |
4.1067 |
4.2286 |
3.8977 |
4.5658 |
| C3 |
1.4682 |
2.4542 |
| 2.4542 |
3.7572 |
1.5244 |
3.1428 |
2.4932 |
2.9288 |
1.0952 |
1.1091 |
3.3595 |
2.6507 |
4.2286 |
3.8977 |
4.5658 |
2.1850 |
2.1573 |
2.1685 |
2.9105 |
3.5566 |
4.1067 |
| C4 |
1.4682 |
2.4542 |
2.4542 |
| 3.1428 |
3.7572 |
1.5244 |
3.3595 |
2.6507 |
2.4932 |
2.9288 |
1.0952 |
1.1091 |
2.9105 |
3.5566 |
4.1067 |
4.2286 |
3.8977 |
4.5658 |
2.1850 |
2.1573 |
2.1685 |
| C5 |
2.4915 |
1.5244 |
3.7572 |
3.1428 |
| 4.2159 |
4.2159 |
2.1422 |
2.1728 |
4.5573 |
4.1427 |
2.7038 |
3.8765 |
1.0955 |
1.0940 |
1.0959 |
3.8811 |
4.3176 |
5.2743 |
4.9256 |
4.0251 |
4.9243 |
| C6 |
2.4915 |
3.1428 |
1.5244 |
3.7572 |
4.2159 |
| 4.2159 |
2.7038 |
3.8765 |
2.1422 |
2.1728 |
4.5573 |
4.1427 |
4.9256 |
4.0251 |
4.9243 |
1.0955 |
1.0940 |
1.0959 |
3.8811 |
4.3176 |
5.2743 |
| C7 |
2.4915 |
3.7572 |
3.1428 |
1.5244 |
4.2159 |
4.2159 |
| 4.5573 |
4.1427 |
2.7038 |
3.8765 |
2.1422 |
2.1728 |
3.8811 |
4.3176 |
5.2743 |
4.9256 |
4.0251 |
4.9243 |
1.0955 |
1.0940 |
1.0959 |
| H8 |
2.0812 |
1.0952 |
2.4932 |
3.3595 |
2.1422 |
2.7038 |
4.5573 |
| 1.7625 |
3.5594 |
2.5745 |
3.5594 |
3.7557 |
3.0715 |
2.4817 |
2.4765 |
2.1427 |
3.2678 |
3.5933 |
4.8438 |
4.6547 |
5.4606 |
| H9 |
2.1361 |
1.1091 |
2.9288 |
2.6507 |
2.1728 |
3.8765 |
4.1427 |
1.7625 |
| 3.7557 |
2.7333 |
2.5745 |
2.7333 |
2.5530 |
3.0782 |
2.4973 |
3.6676 |
4.4592 |
4.7010 |
4.6428 |
4.5024 |
4.7748 |
| H10 |
2.0812 |
3.3595 |
1.0952 |
2.4932 |
4.5573 |
2.1422 |
2.7038 |
3.5594 |
3.7557 |
| 1.7625 |
3.5594 |
2.5745 |
4.8438 |
4.6547 |
5.4606 |
3.0715 |
2.4817 |
2.4765 |
2.1427 |
3.2678 |
3.5933 |
| H11 |
2.1361 |
2.6507 |
1.1091 |
2.9288 |
4.1427 |
2.1728 |
3.8765 |
2.5745 |
2.7333 |
1.7625 |
| 3.7557 |
2.7333 |
4.6428 |
4.5024 |
4.7748 |
2.5530 |
3.0782 |
2.4973 |
3.6676 |
4.4592 |
4.7010 |
| H12 |
2.0812 |
2.4932 |
3.3595 |
1.0952 |
2.7038 |
4.5573 |
2.1422 |
3.5594 |
2.5745 |
3.5594 |
3.7557 |
| 1.7625 |
2.1427 |
3.2678 |
3.5933 |
4.8438 |
4.6547 |
5.4606 |
3.0715 |
2.4817 |
2.4765 |
| H13 |
2.1361 |
2.9288 |
2.6507 |
1.1091 |
3.8765 |
4.1427 |
2.1728 |
3.7557 |
2.7333 |
2.5745 |
2.7333 |
1.7625 |
| 3.6676 |
4.4592 |
4.7010 |
4.6428 |
4.5024 |
4.7748 |
2.5530 |
3.0782 |
2.4973 |
| H14 |
2.7990 |
2.1850 |
4.2286 |
2.9105 |
1.0955 |
4.9256 |
3.8811 |
3.0715 |
2.5530 |
4.8438 |
4.6428 |
2.1427 |
3.6676 |
| 1.7697 |
1.7676 |
4.7695 |
4.9501 |
5.9844 |
4.7695 |
3.6839 |
4.3879 |
| H15 |
2.7335 |
2.1573 |
3.8977 |
3.5566 |
1.0940 |
4.0251 |
4.3176 |
2.4817 |
3.0782 |
4.6547 |
4.5024 |
3.2678 |
4.4592 |
1.7697 |
| 1.7815 |
3.6839 |
3.8810 |
5.1121 |
4.9501 |
3.8810 |
5.1270 |
| H16 |
3.4352 |
2.1685 |
4.5658 |
4.1067 |
1.0959 |
4.9243 |
5.2743 |
2.4765 |
2.4973 |
5.4606 |
4.7748 |
3.5933 |
4.7010 |
1.7676 |
1.7815 |
| 4.3879 |
5.1270 |
5.9357 |
5.9844 |
5.1121 |
5.9357 |
| H17 |
2.7990 |
2.9105 |
2.1850 |
4.2286 |
3.8811 |
1.0955 |
4.9256 |
2.1427 |
3.6676 |
3.0715 |
2.5530 |
4.8438 |
4.6428 |
4.7695 |
3.6839 |
4.3879 |
| 1.7697 |
1.7676 |
4.7695 |
4.9501 |
5.9844 |
| H18 |
2.7335 |
3.5566 |
2.1573 |
3.8977 |
4.3176 |
1.0940 |
4.0251 |
3.2678 |
4.4592 |
2.4817 |
3.0782 |
4.6547 |
4.5024 |
4.9501 |
3.8810 |
5.1270 |
1.7697 |
| 1.7815 |
3.6839 |
3.8810 |
5.1121 |
| H19 |
3.4352 |
4.1067 |
2.1685 |
4.5658 |
5.2743 |
1.0959 |
4.9243 |
3.5933 |
4.7010 |
2.4765 |
2.4973 |
5.4606 |
4.7748 |
5.9844 |
5.1121 |
5.9357 |
1.7676 |
1.7815 |
| 4.3879 |
5.1270 |
5.9357 |
| H20 |
2.7990 |
4.2286 |
2.9105 |
2.1850 |
4.9256 |
3.8811 |
1.0955 |
4.8438 |
4.6428 |
2.1427 |
3.6676 |
3.0715 |
2.5530 |
4.7695 |
4.9501 |
5.9844 |
4.7695 |
3.6839 |
4.3879 |
| 1.7697 |
1.7676 |
| H21 |
2.7335 |
3.8977 |
3.5566 |
2.1573 |
4.0251 |
4.3176 |
1.0940 |
4.6547 |
4.5024 |
3.2678 |
4.4592 |
2.4817 |
3.0782 |
3.6839 |
3.8810 |
5.1121 |
4.9501 |
3.8810 |
5.1270 |
1.7697 |
| 1.7815 |
| H22 |
3.4352 |
4.5658 |
4.1067 |
2.1685 |
4.9243 |
5.2743 |
1.0959 |
5.4606 |
4.7748 |
3.5933 |
4.7010 |
2.4765 |
2.4973 |
4.3879 |
5.1270 |
5.9357 |
5.9844 |
5.1121 |
5.9357 |
1.7676 |
1.7815 |
|
Maximum atom distance is 5.9844Å
between atoms H17 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.713 |
|
N1 |
C3 |
C6 |
112.713 |
|
N1 |
C4 |
C7 |
112.713 |
|
C2 |
N1 |
C3 |
113.398 |
|
C2 |
N1 |
C4 |
113.398 |
|
C3 |
N1 |
C4 |
113.398 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.678 |
|
N1 |
C2 |
H9 |
111.195 |
|
N1 |
C3 |
H10 |
107.678 |
|
N1 |
C3 |
H11 |
111.195 |
|
N1 |
C4 |
H12 |
107.678 |
|
N1 |
C4 |
H13 |
111.195 |
|
C2 |
C5 |
H14 |
111.982 |
|
C2 |
C5 |
H15 |
109.860 |
|
C2 |
C5 |
H16 |
110.630 |
|
C3 |
C6 |
H17 |
111.982 |
|
C3 |
C6 |
H18 |
109.860 |
|
C3 |
C6 |
H19 |
110.630 |
|
C4 |
C7 |
H20 |
111.982 |
|
C4 |
C7 |
H21 |
109.860 |
|
C4 |
C7 |
H22 |
110.630 |
|
C5 |
C2 |
H8 |
108.611 |
|
C5 |
C2 |
H9 |
110.187 |
|
C6 |
C3 |
H10 |
108.611 |
|
C6 |
C3 |
H11 |
110.187 |
|
C7 |
C4 |
H12 |
108.611 |
|
C7 |
C4 |
H13 |
110.187 |
|
H8 |
C2 |
H9 |
106.177 |
|
H10 |
C3 |
H11 |
106.177 |
|
H12 |
C4 |
H13 |
106.177 |
|
H14 |
C5 |
H15 |
107.856 |
|
H14 |
C5 |
H16 |
107.528 |
|
H15 |
C5 |
H16 |
108.879 |
|
H17 |
C6 |
H18 |
107.856 |
|
H17 |
C6 |
H19 |
107.528 |
|
H18 |
C6 |
H19 |
108.879 |
|
H20 |
C7 |
H21 |
107.856 |
|
H20 |
C7 |
H22 |
107.528 |
|
H21 |
C7 |
H22 |
108.879 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.