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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
B3LYP/Def2TZVPP
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0445 |
|
0.0000 |
0.0000 |
0.0445 |
| C2 |
-0.3303 |
1.3662 |
0.4522 |
|
0.2856 |
1.3762 |
0.4522 |
| C3 |
-1.0181 |
-0.9691 |
0.4522 |
|
1.0491 |
-0.9355 |
0.4522 |
| C4 |
1.3483 |
-0.3971 |
0.4522 |
|
-1.3347 |
-0.4408 |
0.4522 |
| C5 |
0.2889 |
2.4317 |
-0.4496 |
|
-0.3679 |
2.4210 |
-0.4496 |
| C6 |
-2.2503 |
-0.9656 |
-0.4496 |
|
2.2806 |
-0.8919 |
-0.4496 |
| C7 |
1.9614 |
-1.4660 |
-0.4496 |
|
-1.9127 |
-1.5291 |
-0.4496 |
| H8 |
-1.4142 |
1.4778 |
0.4203 |
|
1.3653 |
1.5230 |
0.4203 |
| H9 |
-0.0361 |
1.5468 |
1.4996 |
|
-0.0142 |
1.5472 |
1.4996 |
| H10 |
-0.5727 |
-1.9636 |
0.4203 |
|
0.6363 |
-1.9439 |
0.4203 |
| H11 |
-1.3215 |
-0.8047 |
1.4996 |
|
1.3470 |
-0.7613 |
1.4996 |
| H12 |
1.9869 |
0.4858 |
0.4203 |
|
-2.0016 |
0.4209 |
0.4203 |
| H13 |
1.3576 |
-0.7421 |
1.4996 |
|
-1.3328 |
-0.7859 |
1.4996 |
| H14 |
1.3785 |
2.3874 |
-0.4468 |
|
-1.4555 |
2.3413 |
-0.4468 |
| H15 |
-0.0492 |
2.2977 |
-1.4772 |
|
-0.0256 |
2.2981 |
-1.4772 |
| H16 |
0.0000 |
3.4300 |
-0.1151 |
|
-0.1116 |
3.4282 |
-0.1151 |
| H17 |
-2.7568 |
0.0001 |
-0.4468 |
|
2.7554 |
0.0898 |
-0.4468 |
| H18 |
-1.9653 |
-1.1914 |
-1.4772 |
|
2.0030 |
-1.1268 |
-1.4772 |
| H19 |
-2.9704 |
-1.7150 |
-0.1151 |
|
3.0247 |
-1.6174 |
-0.1151 |
| H20 |
1.3783 |
-2.3875 |
-0.4468 |
|
-1.2999 |
-2.4311 |
-0.4468 |
| H21 |
2.0145 |
-1.1063 |
-1.4772 |
|
-1.9774 |
-1.1712 |
-1.4772 |
| H22 |
2.9704 |
-1.7150 |
-0.1151 |
|
-2.9130 |
-1.8108 |
-0.1151 |
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 |
2.4981 |
2.4981 |
2.4981 |
2.0796 |
2.1240 |
2.0796 |
2.1240 |
2.0796 |
2.1240 |
2.8003 |
2.7563 |
3.4337 |
2.8003 |
2.7563 |
3.4337 |
2.8003 |
2.7563 |
3.4337 |
| C2 |
1.4635 |
| 2.4345 |
2.4345 |
1.5270 |
3.1524 |
3.7532 |
1.0901 |
1.1028 |
3.3388 |
2.6063 |
2.4789 |
2.8967 |
2.1842 |
2.1608 |
2.1656 |
2.9262 |
3.5969 |
4.0971 |
4.2212 |
3.9158 |
4.5509 |
| C3 |
1.4635 |
2.4345 |
| 2.4345 |
3.7532 |
1.5270 |
3.1524 |
2.4789 |
2.8967 |
1.0901 |
1.1028 |
3.3388 |
2.6063 |
4.2212 |
3.9158 |
4.5509 |
2.1843 |
2.1608 |
2.1656 |
2.9262 |
3.5969 |
4.0971 |
| C4 |
1.4635 |
2.4345 |
2.4345 |
| 3.1524 |
3.7532 |
1.5270 |
3.3388 |
2.6063 |
2.4789 |
2.8967 |
1.0901 |
1.1028 |
2.9262 |
3.5969 |
4.0971 |
4.2212 |
3.9158 |
4.5509 |
2.1842 |
2.1608 |
2.1656 |
| C5 |
2.4981 |
1.5270 |
3.7532 |
3.1524 |
| 4.2414 |
4.2414 |
2.1371 |
2.1652 |
4.5626 |
4.1069 |
2.7251 |
3.8749 |
1.0905 |
1.0900 |
1.0918 |
3.8973 |
4.3891 |
5.2849 |
4.9408 |
4.0682 |
4.9495 |
| C6 |
2.4981 |
3.1524 |
1.5270 |
3.7532 |
4.2414 |
| 4.2414 |
2.7251 |
3.8749 |
2.1371 |
2.1652 |
4.5626 |
4.1069 |
4.9408 |
4.0682 |
4.9495 |
1.0905 |
1.0900 |
1.0918 |
3.8973 |
4.3891 |
5.2849 |
| C7 |
2.4981 |
3.7532 |
3.1524 |
1.5270 |
4.2414 |
4.2414 |
| 4.5626 |
4.1069 |
2.7251 |
3.8749 |
2.1371 |
2.1652 |
3.8973 |
4.3891 |
5.2849 |
4.9408 |
4.0682 |
4.9495 |
1.0905 |
1.0900 |
1.0918 |
| H8 |
2.0796 |
1.0901 |
2.4789 |
3.3388 |
2.1371 |
2.7251 |
4.5626 |
| 1.7518 |
3.5427 |
2.5265 |
3.5427 |
3.7116 |
3.0624 |
2.4771 |
2.4693 |
2.1767 |
3.3210 |
3.5920 |
4.8467 |
4.6939 |
5.4502 |
| H9 |
2.1240 |
1.1028 |
2.8967 |
2.6063 |
2.1652 |
3.8749 |
4.1069 |
1.7518 |
| 3.7116 |
2.6799 |
2.5265 |
2.6799 |
2.5488 |
3.0701 |
2.4809 |
3.6855 |
4.4812 |
4.6751 |
4.6118 |
4.4839 |
4.7208 |
| H10 |
2.0796 |
3.3388 |
1.0901 |
2.4789 |
4.5626 |
2.1371 |
2.7251 |
3.5427 |
3.7116 |
| 1.7518 |
3.5427 |
2.5265 |
4.8467 |
4.6939 |
5.4502 |
3.0624 |
2.4771 |
2.4693 |
2.1767 |
3.3210 |
3.5920 |
| H11 |
2.1240 |
2.6063 |
1.1028 |
2.8967 |
4.1069 |
2.1652 |
3.8749 |
2.5265 |
2.6799 |
1.7518 |
| 3.7116 |
2.6799 |
4.6118 |
4.4839 |
4.7208 |
2.5488 |
3.0701 |
2.4809 |
3.6855 |
4.4812 |
4.6751 |
| H12 |
2.0796 |
2.4789 |
3.3388 |
1.0901 |
2.7251 |
4.5626 |
2.1371 |
3.5427 |
2.5265 |
3.5427 |
3.7116 |
| 1.7518 |
2.1767 |
3.3210 |
3.5920 |
4.8467 |
4.6939 |
5.4502 |
3.0624 |
2.4771 |
2.4693 |
| H13 |
2.1240 |
2.8967 |
2.6063 |
1.1028 |
3.8749 |
4.1069 |
2.1652 |
3.7116 |
2.6799 |
2.5265 |
2.6799 |
1.7518 |
| 3.6855 |
4.4812 |
4.6751 |
4.6118 |
4.4839 |
4.7208 |
2.5488 |
3.0701 |
2.4809 |
| H14 |
2.8003 |
2.1842 |
4.2212 |
2.9262 |
1.0905 |
4.9408 |
3.8973 |
3.0624 |
2.5488 |
4.8467 |
4.6118 |
2.1767 |
3.6855 |
| 1.7629 |
1.7599 |
4.7750 |
5.0051 |
5.9878 |
4.7750 |
3.6976 |
4.4130 |
| H15 |
2.7563 |
2.1608 |
3.9158 |
3.5969 |
1.0900 |
4.0682 |
4.3891 |
2.4771 |
3.0701 |
4.6939 |
4.4839 |
3.3210 |
4.4812 |
1.7629 |
| 1.7719 |
3.6976 |
3.9806 |
5.1469 |
5.0051 |
3.9806 |
5.2034 |
| H16 |
3.4337 |
2.1656 |
4.5509 |
4.0971 |
1.0918 |
4.9495 |
5.2849 |
2.4693 |
2.4809 |
5.4502 |
4.7208 |
3.5920 |
4.6751 |
1.7599 |
1.7719 |
| 4.4130 |
5.2034 |
5.9409 |
5.9878 |
5.1469 |
5.9409 |
| H17 |
2.8003 |
2.9262 |
2.1843 |
4.2212 |
3.8973 |
1.0905 |
4.9408 |
2.1767 |
3.6855 |
3.0624 |
2.5488 |
4.8467 |
4.6118 |
4.7750 |
3.6976 |
4.4130 |
| 1.7629 |
1.7599 |
4.7750 |
5.0051 |
5.9878 |
| H18 |
2.7563 |
3.5969 |
2.1608 |
3.9158 |
4.3891 |
1.0900 |
4.0682 |
3.3210 |
4.4812 |
2.4771 |
3.0701 |
4.6939 |
4.4839 |
5.0051 |
3.9806 |
5.2034 |
1.7629 |
| 1.7719 |
3.6976 |
3.9806 |
5.1469 |
| H19 |
3.4337 |
4.0971 |
2.1656 |
4.5509 |
5.2849 |
1.0918 |
4.9495 |
3.5920 |
4.6751 |
2.4693 |
2.4809 |
5.4502 |
4.7208 |
5.9878 |
5.1469 |
5.9409 |
1.7599 |
1.7719 |
| 4.4130 |
5.2034 |
5.9409 |
| H20 |
2.8003 |
4.2212 |
2.9262 |
2.1842 |
4.9408 |
3.8973 |
1.0905 |
4.8467 |
4.6118 |
2.1767 |
3.6855 |
3.0624 |
2.5488 |
4.7750 |
5.0051 |
5.9878 |
4.7750 |
3.6976 |
4.4130 |
| 1.7629 |
1.7599 |
| H21 |
2.7563 |
3.9158 |
3.5969 |
2.1608 |
4.0682 |
4.3891 |
1.0900 |
4.6939 |
4.4839 |
3.3210 |
4.4812 |
2.4771 |
3.0701 |
3.6976 |
3.9806 |
5.1469 |
5.0051 |
3.9806 |
5.2034 |
1.7629 |
| 1.7719 |
| H22 |
3.4337 |
4.5509 |
4.0971 |
2.1656 |
4.9495 |
5.2849 |
1.0918 |
5.4502 |
4.7208 |
3.5920 |
4.6751 |
2.4693 |
2.4809 |
4.4130 |
5.2034 |
5.9409 |
5.9878 |
5.1469 |
5.9409 |
1.7599 |
1.7719 |
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Maximum atom distance is 5.9878Å
between atoms H16 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
113.285 |
|
N1 |
C3 |
C6 |
113.285 |
|
N1 |
C4 |
C7 |
113.285 |
|
C2 |
N1 |
C3 |
112.555 |
|
C2 |
N1 |
C4 |
112.555 |
|
C3 |
N1 |
C4 |
112.555 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.164 |
|
N1 |
C2 |
H9 |
110.934 |
|
N1 |
C3 |
H10 |
108.164 |
|
N1 |
C3 |
H11 |
110.934 |
|
N1 |
C4 |
H12 |
108.164 |
|
N1 |
C4 |
H13 |
110.934 |
|
C2 |
C5 |
H14 |
112.044 |
|
C2 |
C5 |
H15 |
110.197 |
|
C2 |
C5 |
H16 |
110.472 |
|
C3 |
C6 |
H17 |
112.044 |
|
C3 |
C6 |
H18 |
110.197 |
|
C3 |
C6 |
H19 |
110.472 |
|
C4 |
C7 |
H20 |
112.044 |
|
C4 |
C7 |
H21 |
110.197 |
|
C4 |
C7 |
H22 |
110.472 |
|
C5 |
C2 |
H8 |
108.329 |
|
C5 |
C2 |
H9 |
109.788 |
|
C6 |
C3 |
H10 |
108.328 |
|
C6 |
C3 |
H11 |
109.788 |
|
C7 |
C4 |
H12 |
108.329 |
|
C7 |
C4 |
H13 |
109.788 |
|
H8 |
C2 |
H9 |
106.035 |
|
H10 |
C3 |
H11 |
106.035 |
|
H12 |
C4 |
H13 |
106.035 |
|
H14 |
C5 |
H15 |
107.899 |
|
H14 |
C5 |
H16 |
107.498 |
|
H15 |
C5 |
H16 |
108.612 |
|
H17 |
C6 |
H18 |
107.899 |
|
H17 |
C6 |
H19 |
107.498 |
|
H18 |
C6 |
H19 |
108.612 |
|
H20 |
C7 |
H21 |
107.899 |
|
H20 |
C7 |
H22 |
107.498 |
|
H21 |
C7 |
H22 |
108.612 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.