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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
BLYP/3-21G
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0160 |
|
-0.0000 |
-0.0000 |
0.0160 |
| C2 |
0.3562 |
1.3919 |
-0.4368 |
|
-1.3978 |
0.3320 |
-0.4368 |
| C3 |
1.0273 |
-1.0044 |
-0.4368 |
|
0.9865 |
1.0445 |
-0.4368 |
| C4 |
-1.3835 |
-0.3875 |
-0.4368 |
|
0.4114 |
-1.3766 |
-0.4368 |
| C5 |
-0.3549 |
2.4746 |
0.4188 |
|
-2.4681 |
-0.3977 |
0.4188 |
| C6 |
2.3205 |
-0.9299 |
0.4188 |
|
0.8897 |
2.3363 |
0.4188 |
| C7 |
-1.9656 |
-1.5447 |
0.4188 |
|
1.5784 |
-1.9386 |
0.4188 |
| H8 |
1.4432 |
1.5068 |
-0.3060 |
|
-1.5315 |
1.4169 |
-0.3060 |
| H9 |
0.1352 |
1.5472 |
-1.5185 |
|
-1.5493 |
0.1084 |
-1.5185 |
| H10 |
0.5833 |
-2.0032 |
-0.3060 |
|
1.9928 |
0.6179 |
-0.3060 |
| H11 |
1.2723 |
-0.8906 |
-1.5185 |
|
0.8685 |
1.2875 |
-1.5185 |
| H12 |
-2.0265 |
0.4965 |
-0.3060 |
|
-0.4613 |
-2.0348 |
-0.3060 |
| H13 |
-1.4075 |
-0.6565 |
-1.5185 |
|
0.6808 |
-1.3959 |
-1.5185 |
| H14 |
-1.4479 |
2.4470 |
0.2809 |
|
-2.4216 |
-1.4900 |
0.2809 |
| H15 |
-0.1325 |
2.2980 |
1.4823 |
|
-2.2954 |
-0.1722 |
1.4823 |
| H16 |
0.0000 |
3.4791 |
0.1322 |
|
-3.4786 |
-0.0602 |
0.1322 |
| H17 |
2.8431 |
0.0304 |
0.2809 |
|
-0.0796 |
2.8422 |
0.2809 |
| H18 |
2.0564 |
-1.0343 |
1.4823 |
|
0.9986 |
2.0739 |
1.4823 |
| H19 |
3.0130 |
-1.7395 |
0.1322 |
|
1.6872 |
3.0426 |
0.1322 |
| H20 |
-1.3952 |
-2.4775 |
0.2809 |
|
2.5012 |
-1.3522 |
0.2809 |
| H21 |
-1.9239 |
-1.2637 |
1.4823 |
|
1.2968 |
-1.9017 |
1.4823 |
| H22 |
-3.0130 |
-1.7395 |
0.1322 |
|
1.7914 |
-2.9825 |
0.1322 |
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 |
|
1.5064 |
1.5064 |
1.5064 |
2.5322 |
2.5322 |
2.5322 |
2.1111 |
2.1832 |
2.1111 |
2.1832 |
2.1111 |
2.1832 |
2.8556 |
2.7292 |
3.4810 |
2.8556 |
2.7292 |
3.4810 |
2.8556 |
2.7292 |
3.4810 |
| C2 |
1.5064 |
| 2.4885 |
2.4885 |
1.5524 |
3.1594 |
3.8401 |
1.1009 |
1.1149 |
3.4052 |
2.6869 |
2.5487 |
2.9114 |
2.2098 |
2.1778 |
2.1925 |
2.9247 |
3.5299 |
4.1459 |
4.3075 |
3.9917 |
4.6347 |
| C3 |
1.5064 |
2.4885 |
| 2.4885 |
3.8401 |
1.5524 |
3.1594 |
2.5487 |
2.9114 |
1.1009 |
1.1149 |
3.4052 |
2.6869 |
4.3075 |
3.9917 |
4.6347 |
2.2098 |
2.1778 |
2.1925 |
2.9247 |
3.5299 |
4.1459 |
| C4 |
1.5064 |
2.4885 |
2.4885 |
| 3.1594 |
3.8401 |
1.5524 |
3.4052 |
2.6869 |
2.5487 |
2.9114 |
1.1009 |
1.1149 |
2.9247 |
3.5299 |
4.1459 |
4.3075 |
3.9917 |
4.6347 |
2.2098 |
2.1778 |
2.1925 |
| C5 |
2.5322 |
1.5524 |
3.8401 |
3.1594 |
| 4.3300 |
4.3300 |
2.1669 |
2.2030 |
4.6321 |
4.2102 |
2.6893 |
3.8295 |
1.1020 |
1.1008 |
1.1032 |
4.0275 |
4.3884 |
5.4022 |
5.0620 |
4.1914 |
4.9907 |
| C6 |
2.5322 |
3.1594 |
1.5524 |
3.8401 |
4.3300 |
| 4.3300 |
2.6893 |
3.8295 |
2.1669 |
2.2030 |
4.6321 |
4.2102 |
5.0620 |
4.1914 |
4.9907 |
1.1020 |
1.1008 |
1.1032 |
4.0275 |
4.3884 |
5.4022 |
| C7 |
2.5322 |
3.8401 |
3.1594 |
1.5524 |
4.3300 |
4.3300 |
| 4.6321 |
4.2102 |
2.6893 |
3.8295 |
2.1669 |
2.2030 |
4.0275 |
4.3884 |
5.4022 |
5.0620 |
4.1914 |
4.9907 |
1.1020 |
1.1008 |
1.1032 |
| H8 |
2.1111 |
1.1009 |
2.5487 |
3.4052 |
2.1669 |
2.6893 |
4.6321 |
| 1.7840 |
3.6138 |
2.6920 |
3.6138 |
3.7784 |
3.0963 |
2.5113 |
2.4829 |
2.1175 |
3.1672 |
3.6325 |
4.9270 |
4.7128 |
5.5307 |
| H9 |
2.1832 |
1.1149 |
2.9114 |
2.6869 |
2.2030 |
3.8295 |
4.2102 |
1.7840 |
| 3.7784 |
2.6900 |
2.6920 |
2.6900 |
2.5600 |
3.1048 |
2.5446 |
3.5877 |
4.3999 |
4.6700 |
4.6666 |
4.5984 |
4.8413 |
| H10 |
2.1111 |
3.4052 |
1.1009 |
2.5487 |
4.6321 |
2.1669 |
2.6893 |
3.6138 |
3.7784 |
| 1.7840 |
3.6138 |
2.6920 |
4.9270 |
4.7128 |
5.5307 |
3.0963 |
2.5113 |
2.4829 |
2.1175 |
3.1672 |
3.6325 |
| H11 |
2.1832 |
2.6869 |
1.1149 |
2.9114 |
4.2102 |
2.2030 |
3.8295 |
2.6920 |
2.6900 |
1.7840 |
| 3.7784 |
2.6900 |
4.6666 |
4.5984 |
4.8413 |
2.5600 |
3.1048 |
2.5446 |
3.5877 |
4.3999 |
4.6700 |
| H12 |
2.1111 |
2.5487 |
3.4052 |
1.1009 |
2.6893 |
4.6321 |
2.1669 |
3.6138 |
2.6920 |
3.6138 |
3.7784 |
| 1.7840 |
2.1175 |
3.1672 |
3.6325 |
4.9270 |
4.7128 |
5.5307 |
3.0963 |
2.5113 |
2.4829 |
| H13 |
2.1832 |
2.9114 |
2.6869 |
1.1149 |
3.8295 |
4.2102 |
2.2030 |
3.7784 |
2.6900 |
2.6920 |
2.6900 |
1.7840 |
| 3.5877 |
4.3999 |
4.6700 |
4.6666 |
4.5984 |
4.8413 |
2.5600 |
3.1048 |
2.5446 |
| H14 |
2.8556 |
2.2098 |
4.3075 |
2.9247 |
1.1020 |
5.0620 |
4.0275 |
3.0963 |
2.5600 |
4.9270 |
4.6666 |
2.1175 |
3.5877 |
| 1.7877 |
1.7843 |
4.9248 |
5.0836 |
6.1196 |
4.9248 |
3.9293 |
4.4720 |
| H15 |
2.7292 |
2.1778 |
3.9917 |
3.5299 |
1.1008 |
4.1914 |
4.3884 |
2.5113 |
3.1048 |
4.7128 |
4.5984 |
3.1672 |
4.3999 |
1.7877 |
| 1.7987 |
3.9293 |
3.9869 |
5.2933 |
5.0836 |
3.9869 |
5.1402 |
| H16 |
3.4810 |
2.1925 |
4.6347 |
4.1459 |
1.1032 |
4.9907 |
5.4022 |
2.4829 |
2.5446 |
5.5307 |
4.8413 |
3.6325 |
4.6700 |
1.7843 |
1.7987 |
| 4.4720 |
5.1402 |
6.0260 |
6.1196 |
5.2933 |
6.0260 |
| H17 |
2.8556 |
2.9247 |
2.2098 |
4.3075 |
4.0275 |
1.1020 |
5.0620 |
2.1175 |
3.5877 |
3.0963 |
2.5600 |
4.9270 |
4.6666 |
4.9248 |
3.9293 |
4.4720 |
| 1.7877 |
1.7843 |
4.9248 |
5.0836 |
6.1196 |
| H18 |
2.7292 |
3.5299 |
2.1778 |
3.9917 |
4.3884 |
1.1008 |
4.1914 |
3.1672 |
4.3999 |
2.5113 |
3.1048 |
4.7128 |
4.5984 |
5.0836 |
3.9869 |
5.1402 |
1.7877 |
| 1.7987 |
3.9293 |
3.9869 |
5.2933 |
| H19 |
3.4810 |
4.1459 |
2.1925 |
4.6347 |
5.4022 |
1.1032 |
4.9907 |
3.6325 |
4.6700 |
2.4829 |
2.5446 |
5.5307 |
4.8413 |
6.1196 |
5.2933 |
6.0260 |
1.7843 |
1.7987 |
| 4.4720 |
5.1402 |
6.0260 |
| H20 |
2.8556 |
4.3075 |
2.9247 |
2.2098 |
5.0620 |
4.0275 |
1.1020 |
4.9270 |
4.6666 |
2.1175 |
3.5877 |
3.0963 |
2.5600 |
4.9248 |
5.0836 |
6.1196 |
4.9248 |
3.9293 |
4.4720 |
| 1.7877 |
1.7843 |
| H21 |
2.7292 |
3.9917 |
3.5299 |
2.1778 |
4.1914 |
4.3884 |
1.1008 |
4.7128 |
4.5984 |
3.1672 |
4.3999 |
2.5113 |
3.1048 |
3.9293 |
3.9869 |
5.2933 |
5.0836 |
3.9869 |
5.1402 |
1.7877 |
| 1.7987 |
| H22 |
3.4810 |
4.6347 |
4.1459 |
2.1925 |
4.9907 |
5.4022 |
1.1032 |
5.5307 |
4.8413 |
3.6325 |
4.6700 |
2.4829 |
2.5446 |
4.4720 |
5.1402 |
6.0260 |
6.1196 |
5.2933 |
6.0260 |
1.7843 |
1.7987 |
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Maximum atom distance is 6.1196Å
between atoms H16 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
111.746 |
|
N1 |
C3 |
C6 |
111.746 |
|
N1 |
C4 |
C7 |
111.746 |
|
C2 |
N1 |
C3 |
111.375 |
|
C2 |
N1 |
C4 |
111.375 |
|
C3 |
N1 |
C4 |
111.375 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.107 |
|
N1 |
C2 |
H9 |
111.929 |
|
N1 |
C3 |
H10 |
107.107 |
|
N1 |
C3 |
H11 |
111.929 |
|
N1 |
C4 |
H12 |
107.107 |
|
N1 |
C4 |
H13 |
111.929 |
|
C2 |
C5 |
H14 |
111.586 |
|
C2 |
C5 |
H15 |
109.148 |
|
C2 |
C5 |
H16 |
110.152 |
|
C3 |
C6 |
H17 |
111.586 |
|
C3 |
C6 |
H18 |
109.148 |
|
C3 |
C6 |
H19 |
110.152 |
|
C4 |
C7 |
H20 |
111.586 |
|
C4 |
C7 |
H21 |
109.148 |
|
C4 |
C7 |
H22 |
110.152 |
|
C5 |
C2 |
H8 |
108.301 |
|
C5 |
C2 |
H9 |
110.290 |
|
C6 |
C3 |
H10 |
108.301 |
|
C6 |
C3 |
H11 |
110.290 |
|
C7 |
C4 |
H12 |
108.301 |
|
C7 |
C4 |
H13 |
110.290 |
|
H8 |
C2 |
H9 |
107.245 |
|
H10 |
C3 |
H11 |
107.245 |
|
H12 |
C4 |
H13 |
107.245 |
|
H14 |
C5 |
H15 |
108.497 |
|
H14 |
C5 |
H16 |
108.022 |
|
H15 |
C5 |
H16 |
109.393 |
|
H17 |
C6 |
H18 |
108.497 |
|
H17 |
C6 |
H19 |
108.022 |
|
H18 |
C6 |
H19 |
109.393 |
|
H20 |
C7 |
H21 |
108.497 |
|
H20 |
C7 |
H22 |
108.022 |
|
H21 |
C7 |
H22 |
109.393 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.