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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
PBEPBE/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 |
0.0415 |
|
0.0000 |
-0.0000 |
0.0415 |
| C2 |
-0.3419 |
1.3849 |
0.4481 |
|
1.0754 |
0.9372 |
0.4481 |
| C3 |
-1.0284 |
-0.9886 |
0.4481 |
|
0.2740 |
-1.4000 |
0.4481 |
| C4 |
1.3703 |
-0.3964 |
0.4481 |
|
-1.3494 |
0.4627 |
0.4481 |
| C5 |
0.3158 |
2.4470 |
-0.4436 |
|
1.1471 |
2.1843 |
-0.4436 |
| C6 |
-2.2770 |
-0.9500 |
-0.4436 |
|
1.3181 |
-2.0856 |
-0.4436 |
| C7 |
1.9612 |
-1.4969 |
-0.4436 |
|
-2.4653 |
-0.0987 |
-0.4436 |
| H8 |
-1.4378 |
1.4914 |
0.3717 |
|
2.0336 |
0.3949 |
0.3717 |
| H9 |
-0.0843 |
1.5693 |
1.5216 |
|
0.9704 |
1.2362 |
1.5216 |
| H10 |
-0.5727 |
-1.9908 |
0.3717 |
|
-0.6748 |
-1.9585 |
0.3717 |
| H11 |
-1.3169 |
-0.8576 |
1.5216 |
|
0.5853 |
-1.4585 |
1.5216 |
| H12 |
2.0104 |
0.4995 |
0.3717 |
|
-1.3587 |
1.5637 |
0.3717 |
| H13 |
1.4012 |
-0.7117 |
1.5216 |
|
-1.5558 |
0.2223 |
1.5216 |
| H14 |
1.4178 |
2.4121 |
-0.3866 |
|
0.2251 |
2.7889 |
-0.3866 |
| H15 |
0.0259 |
2.2876 |
-1.4952 |
|
1.2928 |
1.8874 |
-1.4952 |
| H16 |
0.0000 |
3.4593 |
-0.1352 |
|
1.9871 |
2.8316 |
-0.1352 |
| H17 |
-2.7979 |
0.0218 |
-0.3866 |
|
2.3027 |
-1.5894 |
-0.3866 |
| H18 |
-1.9941 |
-1.1213 |
-1.4952 |
|
0.9881 |
-2.0633 |
-1.4952 |
| H19 |
-2.9958 |
-1.7297 |
-0.1352 |
|
1.4587 |
-3.1367 |
-0.1352 |
| H20 |
1.3801 |
-2.4339 |
-0.3866 |
|
-2.5278 |
-1.1995 |
-0.3866 |
| H21 |
1.9681 |
-1.1662 |
-1.4952 |
|
-2.2809 |
0.1759 |
-1.4952 |
| H22 |
2.9958 |
-1.7297 |
-0.1352 |
|
-3.4458 |
0.3051 |
-0.1352 |
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 |
|
1.4833 |
1.4833 |
1.4833 |
2.5145 |
2.5145 |
2.5145 |
2.0977 |
2.1589 |
2.0977 |
2.1589 |
2.0977 |
2.1589 |
2.8305 |
2.7559 |
3.4638 |
2.8305 |
2.7559 |
3.4638 |
2.8305 |
2.7559 |
3.4638 |
| C2 |
1.4833 |
| 2.4708 |
2.4708 |
1.5347 |
3.1609 |
3.7953 |
1.1037 |
1.1194 |
3.3845 |
2.6706 |
2.5146 |
2.9303 |
2.2019 |
2.1741 |
2.1818 |
2.9303 |
3.5760 |
4.1333 |
4.2715 |
3.9524 |
4.6023 |
| C3 |
1.4833 |
2.4708 |
| 2.4708 |
3.7953 |
1.5347 |
3.1609 |
2.5146 |
2.9303 |
1.1037 |
1.1194 |
3.3845 |
2.6706 |
4.2715 |
3.9524 |
4.6023 |
2.2019 |
2.1741 |
2.1818 |
2.9303 |
3.5760 |
4.1333 |
| C4 |
1.4833 |
2.4708 |
2.4708 |
| 3.1610 |
3.7953 |
1.5347 |
3.3845 |
2.6706 |
2.5146 |
2.9303 |
1.1037 |
1.1194 |
2.9303 |
3.5760 |
4.1333 |
4.2715 |
3.9524 |
4.6023 |
2.2019 |
2.1741 |
2.1818 |
| C5 |
2.5145 |
1.5347 |
3.7953 |
3.1610 |
| 4.2734 |
4.2734 |
2.1570 |
2.1891 |
4.5987 |
4.1771 |
2.7073 |
3.8752 |
1.1041 |
1.1025 |
1.1044 |
3.9471 |
4.3788 |
5.3391 |
4.9959 |
4.1099 |
4.9721 |
| C6 |
2.5145 |
3.1609 |
1.5347 |
3.7953 |
4.2734 |
| 4.2734 |
2.7073 |
3.8752 |
2.1570 |
2.1891 |
4.5987 |
4.1771 |
4.9959 |
4.1099 |
4.9721 |
1.1041 |
1.1025 |
1.1044 |
3.9471 |
4.3788 |
5.3391 |
| C7 |
2.5145 |
3.7953 |
3.1609 |
1.5347 |
4.2734 |
4.2734 |
| 4.5987 |
4.1771 |
2.7073 |
3.8752 |
2.1570 |
2.1891 |
3.9471 |
4.3788 |
5.3391 |
4.9959 |
4.1099 |
4.9721 |
1.1041 |
1.1025 |
1.1044 |
| H8 |
2.0977 |
1.1037 |
2.5146 |
3.3845 |
2.1570 |
2.7073 |
4.5987 |
| 1.7777 |
3.5880 |
2.6181 |
3.5880 |
3.7730 |
3.0947 |
2.5024 |
2.4894 |
2.1412 |
3.2590 |
3.6138 |
4.8911 |
4.7062 |
5.5035 |
| H9 |
2.1589 |
1.1194 |
2.9303 |
2.6706 |
2.1891 |
3.8752 |
4.1771 |
1.7777 |
| 3.7730 |
2.7221 |
2.6181 |
2.7221 |
2.5706 |
3.1032 |
2.5148 |
3.6606 |
4.4709 |
4.7017 |
4.6703 |
4.5604 |
4.8079 |
| H10 |
2.0977 |
3.3845 |
1.1037 |
2.5146 |
4.5987 |
2.1570 |
2.7073 |
3.5880 |
3.7730 |
| 1.7777 |
3.5880 |
2.6181 |
4.8911 |
4.7062 |
5.5035 |
3.0947 |
2.5024 |
2.4894 |
2.1412 |
3.2590 |
3.6138 |
| H11 |
2.1589 |
2.6706 |
1.1194 |
2.9303 |
4.1771 |
2.1891 |
3.8752 |
2.6181 |
2.7221 |
1.7777 |
| 3.7730 |
2.7221 |
4.6703 |
4.5604 |
4.8079 |
2.5706 |
3.1032 |
2.5148 |
3.6606 |
4.4709 |
4.7017 |
| H12 |
2.0977 |
2.5146 |
3.3845 |
1.1037 |
2.7073 |
4.5987 |
2.1570 |
3.5880 |
2.6181 |
3.5880 |
3.7730 |
| 1.7777 |
2.1412 |
3.2590 |
3.6138 |
4.8911 |
4.7062 |
5.5035 |
3.0947 |
2.5024 |
2.4894 |
| H13 |
2.1589 |
2.9303 |
2.6706 |
1.1194 |
3.8752 |
4.1771 |
2.1891 |
3.7730 |
2.7221 |
2.6181 |
2.7221 |
1.7777 |
| 3.6606 |
4.4709 |
4.7017 |
4.6703 |
4.5604 |
4.8079 |
2.5706 |
3.1032 |
2.5148 |
| H14 |
2.8305 |
2.2019 |
4.2715 |
2.9303 |
1.1041 |
4.9959 |
3.9471 |
3.0947 |
2.5706 |
4.8911 |
4.6703 |
2.1412 |
3.6606 |
| 1.7838 |
1.7804 |
4.8462 |
5.0354 |
6.0579 |
4.8462 |
3.7864 |
4.4393 |
| H15 |
2.7559 |
2.1741 |
3.9524 |
3.5760 |
1.1025 |
4.1099 |
4.3788 |
2.5024 |
3.1032 |
4.7062 |
4.5604 |
3.2590 |
4.4709 |
1.7838 |
| 1.7954 |
3.7864 |
3.9625 |
5.2076 |
5.0354 |
3.9625 |
5.1777 |
| H16 |
3.4638 |
2.1818 |
4.6023 |
4.1333 |
1.1044 |
4.9721 |
5.3391 |
2.4894 |
2.5148 |
5.5035 |
4.8079 |
3.6138 |
4.7017 |
1.7804 |
1.7954 |
| 4.4393 |
5.1777 |
5.9917 |
6.0579 |
5.2076 |
5.9917 |
| H17 |
2.8305 |
2.9303 |
2.2019 |
4.2715 |
3.9471 |
1.1041 |
4.9959 |
2.1412 |
3.6606 |
3.0947 |
2.5706 |
4.8911 |
4.6703 |
4.8462 |
3.7864 |
4.4393 |
| 1.7838 |
1.7804 |
4.8462 |
5.0354 |
6.0579 |
| H18 |
2.7559 |
3.5760 |
2.1741 |
3.9524 |
4.3788 |
1.1025 |
4.1099 |
3.2590 |
4.4709 |
2.5024 |
3.1032 |
4.7062 |
4.5604 |
5.0354 |
3.9625 |
5.1777 |
1.7838 |
| 1.7954 |
3.7864 |
3.9625 |
5.2076 |
| H19 |
3.4638 |
4.1333 |
2.1818 |
4.6023 |
5.3391 |
1.1044 |
4.9721 |
3.6138 |
4.7017 |
2.4894 |
2.5148 |
5.5035 |
4.8079 |
6.0579 |
5.2076 |
5.9917 |
1.7804 |
1.7954 |
| 4.4393 |
5.1777 |
5.9917 |
| H20 |
2.8305 |
4.2715 |
2.9303 |
2.2019 |
4.9959 |
3.9471 |
1.1041 |
4.8911 |
4.6703 |
2.1412 |
3.6606 |
3.0947 |
2.5706 |
4.8462 |
5.0354 |
6.0579 |
4.8462 |
3.7864 |
4.4393 |
| 1.7838 |
1.7804 |
| H21 |
2.7559 |
3.9524 |
3.5760 |
2.1741 |
4.1099 |
4.3788 |
1.1025 |
4.7062 |
4.5604 |
3.2590 |
4.4709 |
2.5024 |
3.1032 |
3.7864 |
3.9625 |
5.2076 |
5.0354 |
3.9625 |
5.1777 |
1.7838 |
| 1.7954 |
| H22 |
3.4638 |
4.6023 |
4.1333 |
2.1818 |
4.9721 |
5.3391 |
1.1044 |
5.5035 |
4.8079 |
3.6138 |
4.7017 |
2.4894 |
2.5148 |
4.4393 |
5.1777 |
5.9917 |
6.0579 |
5.2076 |
5.9917 |
1.7804 |
1.7954 |
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Maximum atom distance is 6.0579Å
between atoms H17 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.835 |
|
N1 |
C3 |
C6 |
112.835 |
|
N1 |
C4 |
C7 |
112.835 |
|
C2 |
N1 |
C3 |
112.787 |
|
C2 |
N1 |
C4 |
112.787 |
|
C3 |
N1 |
C4 |
112.787 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.455 |
|
N1 |
C2 |
H9 |
111.324 |
|
N1 |
C3 |
H10 |
107.455 |
|
N1 |
C3 |
H11 |
111.324 |
|
N1 |
C4 |
H12 |
107.454 |
|
N1 |
C4 |
H13 |
111.324 |
|
C2 |
C5 |
H14 |
112.081 |
|
C2 |
C5 |
H15 |
109.969 |
|
C2 |
C5 |
H16 |
110.463 |
|
C3 |
C6 |
H17 |
112.081 |
|
C3 |
C6 |
H18 |
109.969 |
|
C3 |
C6 |
H19 |
110.463 |
|
C4 |
C7 |
H20 |
112.081 |
|
C4 |
C7 |
H21 |
109.969 |
|
C4 |
C7 |
H22 |
110.463 |
|
C5 |
C2 |
H8 |
108.577 |
|
C5 |
C2 |
H9 |
110.156 |
|
C6 |
C3 |
H10 |
108.577 |
|
C6 |
C3 |
H11 |
110.156 |
|
C7 |
C4 |
H12 |
108.577 |
|
C7 |
C4 |
H13 |
110.156 |
|
H8 |
C2 |
H9 |
106.200 |
|
H10 |
C3 |
H11 |
106.200 |
|
H12 |
C4 |
H13 |
106.200 |
|
H14 |
C5 |
H15 |
107.885 |
|
H14 |
C5 |
H16 |
107.451 |
|
H15 |
C5 |
H16 |
108.887 |
|
H17 |
C6 |
H18 |
107.885 |
|
H17 |
C6 |
H19 |
107.451 |
|
H18 |
C6 |
H19 |
108.887 |
|
H20 |
C7 |
H21 |
107.885 |
|
H20 |
C7 |
H22 |
107.451 |
|
H21 |
C7 |
H22 |
108.887 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.