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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/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 |
0.1704 |
|
0.0000 |
-0.0000 |
0.1704 |
C2 |
-0.3076 |
1.3918 |
0.5022 |
|
-1.2956 |
-0.5942 |
0.5022 |
C3 |
-1.0515 |
-0.9623 |
0.5022 |
|
1.1624 |
-0.8250 |
0.5022 |
C4 |
1.3591 |
-0.4295 |
0.5022 |
|
0.1333 |
1.4191 |
0.5022 |
C5 |
0.2583 |
2.3754 |
-0.5184 |
|
-2.3765 |
-0.2484 |
-0.5184 |
C6 |
-2.1863 |
-0.9640 |
-0.5184 |
|
1.4034 |
-1.9339 |
-0.5184 |
C7 |
1.9280 |
-1.4114 |
-0.5184 |
|
0.9731 |
2.1823 |
-0.5184 |
H8 |
-1.3838 |
1.5027 |
0.5291 |
|
-1.1771 |
-1.6696 |
0.5291 |
H9 |
0.0510 |
1.6441 |
1.5035 |
|
-1.6179 |
-0.2968 |
1.5035 |
H10 |
-0.6095 |
-1.9498 |
0.5291 |
|
2.0345 |
-0.1846 |
0.5291 |
H11 |
-1.4493 |
-0.7779 |
1.5035 |
|
1.0660 |
-1.2527 |
1.5035 |
H12 |
1.9933 |
0.4471 |
0.5291 |
|
-0.8573 |
1.8542 |
0.5291 |
H13 |
1.3983 |
-0.8662 |
1.5035 |
|
0.5519 |
1.5495 |
1.5035 |
H14 |
1.3386 |
2.3144 |
-0.5795 |
|
-2.5446 |
0.8204 |
-0.5795 |
H15 |
-0.1426 |
2.1596 |
-1.5008 |
|
-2.0810 |
-0.5948 |
-1.5008 |
H16 |
0.0000 |
3.3957 |
-0.2530 |
|
-3.3193 |
-0.7161 |
-0.2530 |
H17 |
-2.6736 |
0.0020 |
-0.5795 |
|
0.5618 |
-2.6139 |
-0.5795 |
H18 |
-1.7990 |
-1.2033 |
-1.5008 |
|
1.5556 |
-1.5048 |
-1.5008 |
H19 |
-2.9408 |
-1.6979 |
-0.2530 |
|
2.2798 |
-2.5166 |
-0.2530 |
H20 |
1.3350 |
-2.3164 |
-0.5795 |
|
1.9828 |
1.7935 |
-0.5795 |
H21 |
1.9416 |
-0.9564 |
-1.5008 |
|
0.5254 |
2.0996 |
-1.5008 |
H22 |
2.9408 |
-1.6979 |
-0.2530 |
|
1.0395 |
3.2327 |
-0.2530 |
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 |
2.0741 |
2.1172 |
2.0741 |
2.1172 |
2.0741 |
2.1172 |
2.7768 |
2.7345 |
3.4220 |
2.7768 |
2.7345 |
3.4220 |
2.7768 |
2.7345 |
3.4220 |
C2 |
1.4635 |
| 2.4688 |
2.4688 |
1.5262 |
3.1814 |
3.7279 |
1.0823 |
1.0930 |
3.3553 |
2.6483 |
2.4874 |
3.0019 |
2.1751 |
2.1515 |
2.1635 |
2.9495 |
3.6015 |
4.1292 |
4.1975 |
3.8190 |
4.5462 |
C3 |
1.4635 |
2.4688 |
| 2.4688 |
3.7279 |
1.5262 |
3.1814 |
2.4874 |
3.0019 |
1.0823 |
1.0930 |
3.3553 |
2.6483 |
4.1975 |
3.8190 |
4.5462 |
2.1751 |
2.1515 |
2.1635 |
2.9495 |
3.6015 |
4.1292 |
C4 |
1.4635 |
2.4688 |
2.4688 |
| 3.1814 |
3.7279 |
1.5262 |
3.3553 |
2.6483 |
2.4874 |
3.0019 |
1.0823 |
1.0930 |
2.9495 |
3.6015 |
4.1292 |
4.1975 |
3.8190 |
4.5462 |
2.1751 |
2.1515 |
2.1635 |
C5 |
2.4867 |
1.5262 |
3.7279 |
3.1814 |
| 4.1386 |
4.1386 |
2.1343 |
2.1601 |
4.5340 |
4.1167 |
2.7975 |
3.9870 |
1.0837 |
1.0827 |
1.0854 |
3.7726 |
4.2432 |
5.1861 |
4.8142 |
3.8599 |
4.8844 |
C6 |
2.4867 |
3.1814 |
1.5262 |
3.7279 |
4.1386 |
| 4.1386 |
2.7975 |
3.9870 |
2.1343 |
2.1601 |
4.5340 |
4.1167 |
4.8142 |
3.8599 |
4.8844 |
1.0837 |
1.0827 |
1.0854 |
3.7726 |
4.2432 |
5.1861 |
C7 |
2.4867 |
3.7279 |
3.1814 |
1.5262 |
4.1386 |
4.1386 |
| 4.5340 |
4.1167 |
2.7975 |
3.9870 |
2.1343 |
2.1601 |
3.7726 |
4.2432 |
5.1861 |
4.8142 |
3.8599 |
4.8844 |
1.0837 |
1.0827 |
1.0854 |
H8 |
2.0741 |
1.0823 |
2.4874 |
3.3553 |
2.1343 |
2.7975 |
4.5340 |
| 1.7401 |
3.5383 |
2.4809 |
3.5383 |
3.7817 |
3.0494 |
2.4684 |
2.4719 |
2.2681 |
3.4081 |
3.6441 |
4.8173 |
4.6071 |
5.4367 |
H9 |
2.1172 |
1.0930 |
3.0019 |
2.6483 |
2.1601 |
3.9870 |
4.1167 |
1.7401 |
| 3.7817 |
2.8490 |
2.4809 |
2.8490 |
2.5388 |
3.0543 |
2.4812 |
3.8024 |
4.5339 |
4.8171 |
4.6554 |
4.4002 |
4.7544 |
H10 |
2.0741 |
3.3553 |
1.0823 |
2.4874 |
4.5340 |
2.1343 |
2.7975 |
3.5383 |
3.7817 |
| 1.7401 |
3.5383 |
2.4809 |
4.8173 |
4.6071 |
5.4367 |
3.0494 |
2.4684 |
2.4719 |
2.2681 |
3.4081 |
3.6441 |
H11 |
2.1172 |
2.6483 |
1.0930 |
3.0019 |
4.1167 |
2.1601 |
3.9870 |
2.4809 |
2.8490 |
1.7401 |
| 3.7817 |
2.8490 |
4.6554 |
4.4002 |
4.7544 |
2.5388 |
3.0543 |
2.4812 |
3.8024 |
4.5339 |
4.8171 |
H12 |
2.0741 |
2.4874 |
3.3553 |
1.0823 |
2.7975 |
4.5340 |
2.1343 |
3.5383 |
2.4809 |
3.5383 |
3.7817 |
| 1.7401 |
2.2681 |
3.4081 |
3.6441 |
4.8173 |
4.6071 |
5.4367 |
3.0494 |
2.4684 |
2.4719 |
H13 |
2.1172 |
3.0019 |
2.6483 |
1.0930 |
3.9870 |
4.1167 |
2.1601 |
3.7817 |
2.8490 |
2.4809 |
2.8490 |
1.7401 |
| 3.8024 |
4.5339 |
4.8171 |
4.6554 |
4.4002 |
4.7544 |
2.5388 |
3.0543 |
2.4812 |
H14 |
2.7768 |
2.1751 |
4.1975 |
2.9495 |
1.0837 |
4.8142 |
3.7726 |
3.0494 |
2.5388 |
4.8173 |
4.6554 |
2.2681 |
3.8024 |
| 1.7512 |
1.7514 |
4.6308 |
4.8028 |
5.8751 |
4.6308 |
3.4511 |
4.3326 |
H15 |
2.7345 |
2.1515 |
3.8190 |
3.6015 |
1.0827 |
3.8599 |
4.2432 |
2.4684 |
3.0543 |
4.6071 |
4.4002 |
3.4081 |
4.5339 |
1.7512 |
| 1.7621 |
3.4511 |
3.7487 |
4.9262 |
4.8028 |
3.7487 |
5.0935 |
H16 |
3.4220 |
2.1635 |
4.5462 |
4.1292 |
1.0854 |
4.8844 |
5.1861 |
2.4719 |
2.4812 |
5.4367 |
4.7544 |
3.6441 |
4.8171 |
1.7514 |
1.7621 |
| 4.3326 |
5.0935 |
5.8815 |
5.8751 |
4.9262 |
5.8815 |
H17 |
2.7768 |
2.9495 |
2.1751 |
4.1975 |
3.7726 |
1.0837 |
4.8142 |
2.2681 |
3.8024 |
3.0494 |
2.5388 |
4.8173 |
4.6554 |
4.6308 |
3.4511 |
4.3326 |
| 1.7512 |
1.7514 |
4.6308 |
4.8028 |
5.8751 |
H18 |
2.7345 |
3.6015 |
2.1515 |
3.8190 |
4.2432 |
1.0827 |
3.8599 |
3.4081 |
4.5339 |
2.4684 |
3.0543 |
4.6071 |
4.4002 |
4.8028 |
3.7487 |
5.0935 |
1.7512 |
| 1.7621 |
3.4511 |
3.7487 |
4.9262 |
H19 |
3.4220 |
4.1292 |
2.1635 |
4.5462 |
5.1861 |
1.0854 |
4.8844 |
3.6441 |
4.8171 |
2.4719 |
2.4812 |
5.4367 |
4.7544 |
5.8751 |
4.9262 |
5.8815 |
1.7514 |
1.7621 |
| 4.3326 |
5.0935 |
5.8815 |
H20 |
2.7768 |
4.1975 |
2.9495 |
2.1751 |
4.8142 |
3.7726 |
1.0837 |
4.8173 |
4.6554 |
2.2681 |
3.8024 |
3.0494 |
2.5388 |
4.6308 |
4.8028 |
5.8751 |
4.6308 |
3.4511 |
4.3326 |
| 1.7512 |
1.7514 |
H21 |
2.7345 |
3.8190 |
3.6015 |
2.1515 |
3.8599 |
4.2432 |
1.0827 |
4.6071 |
4.4002 |
3.4081 |
4.5339 |
2.4684 |
3.0543 |
3.4511 |
3.7487 |
4.9262 |
4.8028 |
3.7487 |
5.0935 |
1.7512 |
| 1.7621 |
H22 |
3.4220 |
4.5462 |
4.1292 |
2.1635 |
4.8844 |
5.1861 |
1.0854 |
5.4367 |
4.7544 |
3.6441 |
4.8171 |
2.4719 |
2.4812 |
4.3326 |
5.0935 |
5.8815 |
5.8751 |
4.9262 |
5.8815 |
1.7514 |
1.7621 |
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Maximum atom distance is 5.8815Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C5 |
112.543 |
|
N1 |
C3 |
C6 |
112.543 |
N1 |
C4 |
C7 |
112.543 |
|
C2 |
N1 |
C3 |
115.018 |
C2 |
N1 |
C4 |
115.018 |
|
C3 |
N1 |
C4 |
115.018 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H8 |
108.185 |
|
N1 |
C2 |
H9 |
110.991 |
N1 |
C3 |
H10 |
108.185 |
|
N1 |
C3 |
H11 |
110.991 |
N1 |
C4 |
H12 |
108.185 |
|
N1 |
C4 |
H13 |
110.991 |
C2 |
C5 |
H14 |
111.774 |
|
C2 |
C5 |
H15 |
109.941 |
C2 |
C5 |
H16 |
110.738 |
|
C3 |
C6 |
H17 |
111.774 |
C3 |
C6 |
H18 |
109.941 |
|
C3 |
C6 |
H19 |
110.738 |
C4 |
C7 |
H20 |
111.774 |
|
C4 |
C7 |
H21 |
109.941 |
C4 |
C7 |
H22 |
110.738 |
|
C5 |
C2 |
H8 |
108.618 |
C5 |
C2 |
H9 |
110.010 |
|
C6 |
C3 |
H10 |
108.618 |
C6 |
C3 |
H11 |
110.010 |
|
C7 |
C4 |
H12 |
108.618 |
C7 |
C4 |
H13 |
110.010 |
|
H8 |
C2 |
H9 |
106.250 |
H10 |
C3 |
H11 |
106.250 |
|
H12 |
C4 |
H13 |
106.250 |
H14 |
C5 |
H15 |
107.861 |
|
H14 |
C5 |
H16 |
107.693 |
H15 |
C5 |
H16 |
108.726 |
|
H17 |
C6 |
H18 |
107.861 |
H17 |
C6 |
H19 |
107.693 |
|
H18 |
C6 |
H19 |
108.726 |
H20 |
C7 |
H21 |
107.861 |
|
H20 |
C7 |
H22 |
107.693 |
H21 |
C7 |
H22 |
108.726 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.