|
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
CCD/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 |
0.0003 |
|
0.0000 |
-0.0000 |
0.0003 |
| C2 |
-0.3290 |
1.3572 |
0.4510 |
|
0.3932 |
-1.3400 |
0.4510 |
| C3 |
-1.0109 |
-0.9635 |
0.4510 |
|
-1.3571 |
0.3294 |
0.4510 |
| C4 |
1.3398 |
-0.3937 |
0.4510 |
|
0.9638 |
1.0105 |
0.4510 |
| C5 |
0.2911 |
2.4287 |
-0.4385 |
|
1.4657 |
-1.9583 |
-0.4385 |
| C6 |
-2.2488 |
-0.9623 |
-0.4385 |
|
-2.4288 |
-0.2902 |
-0.4385 |
| C7 |
1.9578 |
-1.4664 |
-0.4385 |
|
0.9630 |
2.2485 |
-0.4385 |
| H8 |
-1.4127 |
1.4709 |
0.4190 |
|
-0.4886 |
-1.9800 |
0.4190 |
| H9 |
-0.0329 |
1.5100 |
1.5012 |
|
0.7260 |
-1.3244 |
1.5012 |
| H10 |
-0.5675 |
-1.9589 |
0.4190 |
|
-1.4704 |
1.4132 |
0.4190 |
| H11 |
-1.2912 |
-0.7835 |
1.5012 |
|
-1.5100 |
0.0335 |
1.5012 |
| H12 |
1.9802 |
0.4880 |
0.4190 |
|
1.9591 |
0.5668 |
0.4190 |
| H13 |
1.3242 |
-0.7265 |
1.5012 |
|
0.7840 |
1.2909 |
1.5012 |
| H14 |
1.3797 |
2.3825 |
-0.4347 |
|
2.3857 |
-1.3742 |
-0.4347 |
| H15 |
-0.0484 |
2.2969 |
-1.4649 |
|
1.1059 |
-2.0138 |
-1.4649 |
| H16 |
0.0000 |
3.4229 |
-0.0965 |
|
1.7104 |
-2.9649 |
-0.0965 |
| H17 |
-2.7532 |
0.0036 |
-0.4347 |
|
-2.3830 |
-1.3789 |
-0.4347 |
| H18 |
-1.9650 |
-1.1904 |
-1.4649 |
|
-2.2969 |
0.0492 |
-1.4649 |
| H19 |
-2.9643 |
-1.7114 |
-0.0965 |
|
-3.4229 |
0.0012 |
-0.0965 |
| H20 |
1.3734 |
-2.3861 |
-0.4347 |
|
-0.0027 |
2.7532 |
-0.4347 |
| H21 |
2.0134 |
-1.1066 |
-1.4649 |
|
1.1911 |
1.9646 |
-1.4649 |
| H22 |
2.9643 |
-1.7114 |
-0.0965 |
|
1.7124 |
2.9637 |
-0.0965 |
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 |
|
1.4674 |
1.4674 |
1.4674 |
2.4851 |
2.4851 |
2.4851 |
2.0820 |
2.1293 |
2.0820 |
2.1293 |
2.0820 |
2.1293 |
2.7873 |
2.7249 |
3.4242 |
2.7873 |
2.7249 |
3.4242 |
2.7873 |
2.7249 |
3.4242 |
| C2 |
1.4674 |
| 2.4188 |
2.4188 |
1.5244 |
3.1396 |
3.7407 |
1.0901 |
1.1018 |
3.3248 |
2.5713 |
2.4675 |
2.8596 |
2.1807 |
2.1524 |
2.1622 |
2.9143 |
3.5830 |
4.0818 |
4.2065 |
3.9023 |
4.5345 |
| C3 |
1.4674 |
2.4188 |
| 2.4188 |
3.7407 |
1.5244 |
3.1396 |
2.4675 |
2.8596 |
1.0901 |
1.1018 |
3.3248 |
2.5713 |
4.2065 |
3.9023 |
4.5345 |
2.1807 |
2.1524 |
2.1622 |
2.9143 |
3.5830 |
4.0818 |
| C4 |
1.4674 |
2.4188 |
2.4188 |
| 3.1396 |
3.7407 |
1.5244 |
3.3248 |
2.5713 |
2.4675 |
2.8596 |
1.0901 |
1.1018 |
2.9143 |
3.5830 |
4.0818 |
4.2065 |
3.9023 |
4.5345 |
2.1807 |
2.1524 |
2.1622 |
| C5 |
2.4851 |
1.5244 |
3.7407 |
3.1396 |
| 4.2367 |
4.2367 |
2.1344 |
2.1706 |
4.5523 |
4.0724 |
2.7120 |
3.8451 |
1.0897 |
1.0891 |
1.0909 |
3.8921 |
4.3865 |
5.2778 |
4.9350 |
4.0642 |
4.9400 |
| C6 |
2.4851 |
3.1396 |
1.5244 |
3.7407 |
4.2367 |
| 4.2367 |
2.7120 |
3.8451 |
2.1344 |
2.1706 |
4.5523 |
4.0724 |
4.9350 |
4.0642 |
4.9400 |
1.0897 |
1.0891 |
1.0909 |
3.8921 |
4.3865 |
5.2778 |
| C7 |
2.4851 |
3.7407 |
3.1396 |
1.5244 |
4.2367 |
4.2367 |
| 4.5523 |
4.0724 |
2.7120 |
3.8451 |
2.1344 |
2.1706 |
3.8921 |
4.3865 |
5.2778 |
4.9350 |
4.0642 |
4.9400 |
1.0897 |
1.0891 |
1.0909 |
| H8 |
2.0820 |
1.0901 |
2.4675 |
3.3248 |
2.1344 |
2.7120 |
4.5523 |
| 1.7540 |
3.5324 |
2.5036 |
3.5324 |
3.6728 |
3.0590 |
2.4684 |
2.4641 |
2.1630 |
3.3071 |
3.5778 |
4.8340 |
4.6830 |
5.4361 |
| H9 |
2.1293 |
1.1018 |
2.8596 |
2.5713 |
2.1706 |
3.8451 |
4.0724 |
1.7540 |
| 3.6728 |
2.6160 |
2.5036 |
2.6160 |
2.5504 |
3.0688 |
2.4926 |
3.6628 |
4.4523 |
4.6393 |
4.5722 |
4.4533 |
4.6812 |
| H10 |
2.0820 |
3.3248 |
1.0901 |
2.4675 |
4.5523 |
2.1344 |
2.7120 |
3.5324 |
3.6728 |
| 1.7540 |
3.5324 |
2.5036 |
4.8340 |
4.6830 |
5.4361 |
3.0590 |
2.4684 |
2.4641 |
2.1630 |
3.3071 |
3.5778 |
| H11 |
2.1293 |
2.5713 |
1.1018 |
2.8596 |
4.0724 |
2.1706 |
3.8451 |
2.5036 |
2.6160 |
1.7540 |
| 3.6728 |
2.6160 |
4.5722 |
4.4533 |
4.6812 |
2.5504 |
3.0688 |
2.4926 |
3.6628 |
4.4523 |
4.6393 |
| H12 |
2.0820 |
2.4675 |
3.3248 |
1.0901 |
2.7120 |
4.5523 |
2.1344 |
3.5324 |
2.5036 |
3.5324 |
3.6728 |
| 1.7540 |
2.1630 |
3.3071 |
3.5778 |
4.8340 |
4.6830 |
5.4361 |
3.0590 |
2.4684 |
2.4641 |
| H13 |
2.1293 |
2.8596 |
2.5713 |
1.1018 |
3.8451 |
4.0724 |
2.1706 |
3.6728 |
2.6160 |
2.5036 |
2.6160 |
1.7540 |
| 3.6628 |
4.4523 |
4.6393 |
4.5722 |
4.4533 |
4.6812 |
2.5504 |
3.0688 |
2.4926 |
| H14 |
2.7873 |
2.1807 |
4.2065 |
2.9143 |
1.0897 |
4.9350 |
3.8921 |
3.0590 |
2.5504 |
4.8340 |
4.5722 |
2.1630 |
3.6628 |
| 1.7630 |
1.7608 |
4.7686 |
5.0014 |
5.9787 |
4.7686 |
3.6928 |
4.4029 |
| H15 |
2.7249 |
2.1524 |
3.9023 |
3.5830 |
1.0891 |
4.0642 |
4.3865 |
2.4684 |
3.0688 |
4.6830 |
4.4533 |
3.3071 |
4.4523 |
1.7630 |
| 1.7727 |
3.6928 |
3.9793 |
5.1422 |
5.0014 |
3.9793 |
5.1977 |
| H16 |
3.4242 |
2.1622 |
4.5345 |
4.0818 |
1.0909 |
4.9400 |
5.2778 |
2.4641 |
2.4926 |
5.4361 |
4.6812 |
3.5778 |
4.6393 |
1.7608 |
1.7727 |
| 4.4029 |
5.1977 |
5.9286 |
5.9787 |
5.1422 |
5.9286 |
| H17 |
2.7873 |
2.9143 |
2.1807 |
4.2065 |
3.8921 |
1.0897 |
4.9350 |
2.1630 |
3.6628 |
3.0590 |
2.5504 |
4.8340 |
4.5722 |
4.7686 |
3.6928 |
4.4029 |
| 1.7630 |
1.7608 |
4.7686 |
5.0014 |
5.9787 |
| H18 |
2.7249 |
3.5830 |
2.1524 |
3.9023 |
4.3865 |
1.0891 |
4.0642 |
3.3071 |
4.4523 |
2.4684 |
3.0688 |
4.6830 |
4.4533 |
5.0014 |
3.9793 |
5.1977 |
1.7630 |
| 1.7727 |
3.6928 |
3.9793 |
5.1422 |
| H19 |
3.4242 |
4.0818 |
2.1622 |
4.5345 |
5.2778 |
1.0909 |
4.9400 |
3.5778 |
4.6393 |
2.4641 |
2.4926 |
5.4361 |
4.6812 |
5.9787 |
5.1422 |
5.9286 |
1.7608 |
1.7727 |
| 4.4029 |
5.1977 |
5.9286 |
| H20 |
2.7873 |
4.2065 |
2.9143 |
2.1807 |
4.9350 |
3.8921 |
1.0897 |
4.8340 |
4.5722 |
2.1630 |
3.6628 |
3.0590 |
2.5504 |
4.7686 |
5.0014 |
5.9787 |
4.7686 |
3.6928 |
4.4029 |
| 1.7630 |
1.7608 |
| H21 |
2.7249 |
3.9023 |
3.5830 |
2.1524 |
4.0642 |
4.3865 |
1.0891 |
4.6830 |
4.4533 |
3.3071 |
4.4523 |
2.4684 |
3.0688 |
3.6928 |
3.9793 |
5.1422 |
5.0014 |
3.9793 |
5.1977 |
1.7630 |
| 1.7727 |
| H22 |
3.4242 |
4.5345 |
4.0818 |
2.1622 |
4.9400 |
5.2778 |
1.0909 |
5.4361 |
4.6812 |
3.5778 |
4.6393 |
2.4641 |
2.4926 |
4.4029 |
5.1977 |
5.9286 |
5.9787 |
5.1422 |
5.9286 |
1.7608 |
1.7727 |
|
Maximum atom distance is 5.9787Å
between atoms H14 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.314 |
|
N1 |
C3 |
C6 |
112.314 |
|
N1 |
C4 |
C7 |
112.314 |
|
C2 |
N1 |
C3 |
111.008 |
|
C2 |
N1 |
C4 |
111.008 |
|
C3 |
N1 |
C4 |
111.008 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.079 |
|
N1 |
C2 |
H9 |
111.149 |
|
N1 |
C3 |
H10 |
108.079 |
|
N1 |
C3 |
H11 |
111.149 |
|
N1 |
C4 |
H12 |
108.079 |
|
N1 |
C4 |
H13 |
111.149 |
|
C2 |
C5 |
H14 |
111.993 |
|
C2 |
C5 |
H15 |
109.764 |
|
C2 |
C5 |
H16 |
110.433 |
|
C3 |
C6 |
H17 |
111.993 |
|
C3 |
C6 |
H18 |
109.764 |
|
C3 |
C6 |
H19 |
110.433 |
|
C4 |
C7 |
H20 |
111.993 |
|
C4 |
C7 |
H21 |
109.764 |
|
C4 |
C7 |
H22 |
110.433 |
|
C5 |
C2 |
H8 |
108.294 |
|
C5 |
C2 |
H9 |
110.454 |
|
C6 |
C3 |
H10 |
108.294 |
|
C6 |
C3 |
H11 |
110.454 |
|
C7 |
C4 |
H12 |
108.294 |
|
C7 |
C4 |
H13 |
110.454 |
|
H8 |
C2 |
H9 |
106.297 |
|
H10 |
C3 |
H11 |
106.297 |
|
H12 |
C4 |
H13 |
106.296 |
|
H14 |
C5 |
H15 |
108.037 |
|
H14 |
C5 |
H16 |
107.703 |
|
H15 |
C5 |
H16 |
108.817 |
|
H17 |
C6 |
H18 |
108.037 |
|
H17 |
C6 |
H19 |
107.703 |
|
H18 |
C6 |
H19 |
108.817 |
|
H20 |
C7 |
H21 |
108.037 |
|
H20 |
C7 |
H22 |
107.703 |
|
H21 |
C7 |
H22 |
108.817 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.