|
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
B3LYP/SDD
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0494 |
|
0.0000 |
0.0000 |
0.0494 |
| C2 |
-0.3429 |
1.3871 |
0.4534 |
|
-1.1035 |
-0.9078 |
0.4534 |
| C3 |
-1.0298 |
-0.9905 |
0.4534 |
|
-0.2344 |
1.4095 |
0.4534 |
| C4 |
1.3727 |
-0.3966 |
0.4534 |
|
1.3379 |
-0.5017 |
0.4534 |
| C5 |
0.3016 |
2.4549 |
-0.4503 |
|
-1.2242 |
-2.1491 |
-0.4503 |
| C6 |
-2.2768 |
-0.9662 |
-0.4503 |
|
-1.2491 |
2.1348 |
-0.4503 |
| C7 |
1.9752 |
-1.4887 |
-0.4503 |
|
2.4733 |
0.0144 |
-0.4503 |
| H8 |
-1.4321 |
1.4979 |
0.3935 |
|
-2.0432 |
-0.3461 |
0.3935 |
| H9 |
-0.0668 |
1.5767 |
1.5129 |
|
-0.9952 |
-1.2247 |
1.5129 |
| H10 |
-0.5812 |
-1.9891 |
0.3935 |
|
0.7219 |
1.9425 |
0.3935 |
| H11 |
-1.3321 |
-0.8462 |
1.5129 |
|
-0.5631 |
1.4743 |
1.5129 |
| H12 |
2.0132 |
0.4913 |
0.3935 |
|
1.3213 |
-1.5964 |
0.3935 |
| H13 |
1.3989 |
-0.7305 |
1.5129 |
|
1.5583 |
-0.2495 |
1.5129 |
| H14 |
1.3976 |
2.4107 |
-0.4198 |
|
-0.3188 |
-2.7683 |
-0.4198 |
| H15 |
-0.0129 |
2.3057 |
-1.4897 |
|
-1.3874 |
-1.8416 |
-1.4897 |
| H16 |
0.0000 |
3.4621 |
-0.1305 |
|
-2.0677 |
-2.7768 |
-0.1305 |
| H17 |
-2.7865 |
0.0050 |
-0.4198 |
|
-2.2380 |
1.6602 |
-0.4198 |
| H18 |
-1.9903 |
-1.1641 |
-1.4897 |
|
-0.9012 |
2.1224 |
-1.4897 |
| H19 |
-2.9983 |
-1.7311 |
-0.1305 |
|
-1.3710 |
3.1791 |
-0.1305 |
| H20 |
1.3890 |
-2.4157 |
-0.4198 |
|
2.5568 |
1.1080 |
-0.4198 |
| H21 |
2.0033 |
-1.1417 |
-1.4897 |
|
2.2886 |
-0.2807 |
-1.4897 |
| H22 |
2.9983 |
-1.7311 |
-0.1305 |
|
3.4387 |
-0.4022 |
-0.1305 |
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 |
|
1.4849 |
1.4849 |
1.4849 |
2.5233 |
2.5233 |
2.5233 |
2.1007 |
2.1523 |
2.1007 |
2.1523 |
2.1007 |
2.1523 |
2.8258 |
2.7722 |
3.4668 |
2.8258 |
2.7722 |
3.4668 |
2.8258 |
2.7722 |
3.4668 |
| C2 |
1.4849 |
| 2.4749 |
2.4749 |
1.5402 |
3.1773 |
3.8027 |
1.0964 |
1.1112 |
3.3852 |
2.6625 |
2.5214 |
2.9395 |
2.1999 |
2.1745 |
2.1827 |
2.9401 |
3.6053 |
4.1370 |
4.2689 |
3.9592 |
4.6073 |
| C3 |
1.4849 |
2.4749 |
| 2.4749 |
3.8027 |
1.5402 |
3.1773 |
2.5214 |
2.9395 |
1.0964 |
1.1112 |
3.3852 |
2.6625 |
4.2689 |
3.9592 |
4.6073 |
2.1999 |
2.1745 |
2.1827 |
2.9401 |
3.6053 |
4.1370 |
| C4 |
1.4849 |
2.4749 |
2.4749 |
| 3.1773 |
3.8027 |
1.5402 |
3.3852 |
2.6625 |
2.5214 |
2.9395 |
1.0964 |
1.1112 |
2.9401 |
3.6053 |
4.1370 |
4.2689 |
3.9592 |
4.6073 |
2.1999 |
2.1745 |
2.1827 |
| C5 |
2.5233 |
1.5402 |
3.8027 |
3.1773 |
| 4.2840 |
4.2840 |
2.1526 |
2.1820 |
4.6088 |
4.1738 |
2.7381 |
3.8994 |
1.0973 |
1.0962 |
1.0990 |
3.9421 |
4.4080 |
5.3398 |
4.9906 |
4.1123 |
4.9896 |
| C6 |
2.5233 |
3.1773 |
1.5402 |
3.8027 |
4.2840 |
| 4.2840 |
2.7381 |
3.8994 |
2.1526 |
2.1820 |
4.6088 |
4.1738 |
4.9906 |
4.1123 |
4.9896 |
1.0973 |
1.0962 |
1.0990 |
3.9421 |
4.4080 |
5.3398 |
| C7 |
2.5233 |
3.8027 |
3.1773 |
1.5402 |
4.2840 |
4.2840 |
| 4.6088 |
4.1738 |
2.7381 |
3.8994 |
2.1526 |
2.1820 |
3.9421 |
4.4080 |
5.3398 |
4.9906 |
4.1123 |
4.9896 |
1.0973 |
1.0962 |
1.0990 |
| H8 |
2.1007 |
1.0964 |
2.5214 |
3.3852 |
2.1526 |
2.7381 |
4.6088 |
| 1.7673 |
3.5893 |
2.5996 |
3.5893 |
3.7727 |
3.0825 |
2.4926 |
2.4867 |
2.1737 |
3.3082 |
3.6268 |
4.8924 |
4.7239 |
5.5071 |
| H9 |
2.1523 |
1.1112 |
2.9395 |
2.6625 |
2.1820 |
3.8994 |
4.1738 |
1.7673 |
| 3.7727 |
2.7334 |
2.5996 |
2.7334 |
2.5643 |
3.0904 |
2.5020 |
3.6882 |
4.4976 |
4.7155 |
4.6684 |
4.5487 |
4.7997 |
| H10 |
2.1007 |
3.3852 |
1.0964 |
2.5214 |
4.6088 |
2.1526 |
2.7381 |
3.5893 |
3.7727 |
| 1.7673 |
3.5893 |
2.5996 |
4.8924 |
4.7239 |
5.5071 |
3.0825 |
2.4926 |
2.4867 |
2.1737 |
3.3082 |
3.6268 |
| H11 |
2.1523 |
2.6625 |
1.1112 |
2.9395 |
4.1738 |
2.1820 |
3.8994 |
2.5996 |
2.7334 |
1.7673 |
| 3.7727 |
2.7334 |
4.6684 |
4.5487 |
4.7997 |
2.5643 |
3.0904 |
2.5020 |
3.6882 |
4.4976 |
4.7155 |
| H12 |
2.1007 |
2.5214 |
3.3852 |
1.0964 |
2.7381 |
4.6088 |
2.1526 |
3.5893 |
2.5996 |
3.5893 |
3.7727 |
| 1.7673 |
2.1737 |
3.3082 |
3.6268 |
4.8924 |
4.7239 |
5.5071 |
3.0825 |
2.4926 |
2.4867 |
| H13 |
2.1523 |
2.9395 |
2.6625 |
1.1112 |
3.8994 |
4.1738 |
2.1820 |
3.7727 |
2.7334 |
2.5996 |
2.7334 |
1.7673 |
| 3.6882 |
4.4976 |
4.7155 |
4.6684 |
4.5487 |
4.7997 |
2.5643 |
3.0904 |
2.5020 |
| H14 |
2.8258 |
2.1999 |
4.2689 |
2.9401 |
1.0973 |
4.9906 |
3.9421 |
3.0825 |
2.5643 |
4.8924 |
4.6684 |
2.1737 |
3.6882 |
| 1.7735 |
1.7727 |
4.8264 |
5.0400 |
6.0466 |
4.8264 |
3.7591 |
4.4498 |
| H15 |
2.7722 |
2.1745 |
3.9592 |
3.6053 |
1.0962 |
4.1123 |
4.4080 |
2.4926 |
3.0904 |
4.7239 |
4.5487 |
3.3082 |
4.4976 |
1.7735 |
| 1.7846 |
3.7591 |
3.9937 |
5.2015 |
5.0400 |
3.9937 |
5.2164 |
| H16 |
3.4668 |
2.1827 |
4.6073 |
4.1370 |
1.0990 |
4.9896 |
5.3398 |
2.4867 |
2.5020 |
5.5071 |
4.7997 |
3.6268 |
4.7155 |
1.7727 |
1.7846 |
| 4.4498 |
5.2164 |
5.9965 |
6.0466 |
5.2015 |
5.9965 |
| H17 |
2.8258 |
2.9401 |
2.1999 |
4.2689 |
3.9421 |
1.0973 |
4.9906 |
2.1737 |
3.6882 |
3.0825 |
2.5643 |
4.8924 |
4.6684 |
4.8264 |
3.7591 |
4.4498 |
| 1.7735 |
1.7727 |
4.8264 |
5.0400 |
6.0466 |
| H18 |
2.7722 |
3.6053 |
2.1745 |
3.9592 |
4.4080 |
1.0962 |
4.1123 |
3.3082 |
4.4976 |
2.4926 |
3.0904 |
4.7239 |
4.5487 |
5.0400 |
3.9937 |
5.2164 |
1.7735 |
| 1.7846 |
3.7591 |
3.9937 |
5.2015 |
| H19 |
3.4668 |
4.1370 |
2.1827 |
4.6073 |
5.3398 |
1.0990 |
4.9896 |
3.6268 |
4.7155 |
2.4867 |
2.5020 |
5.5071 |
4.7997 |
6.0466 |
5.2015 |
5.9965 |
1.7727 |
1.7846 |
| 4.4498 |
5.2164 |
5.9965 |
| H20 |
2.8258 |
4.2689 |
2.9401 |
2.1999 |
4.9906 |
3.9421 |
1.0973 |
4.8924 |
4.6684 |
2.1737 |
3.6882 |
3.0825 |
2.5643 |
4.8264 |
5.0400 |
6.0466 |
4.8264 |
3.7591 |
4.4498 |
| 1.7735 |
1.7727 |
| H21 |
2.7722 |
3.9592 |
3.6053 |
2.1745 |
4.1123 |
4.4080 |
1.0962 |
4.7239 |
4.5487 |
3.3082 |
4.4976 |
2.4926 |
3.0904 |
3.7591 |
3.9937 |
5.2015 |
5.0400 |
3.9937 |
5.2164 |
1.7735 |
| 1.7846 |
| H22 |
3.4668 |
4.6073 |
4.1370 |
2.1827 |
4.9896 |
5.3398 |
1.0990 |
5.5071 |
4.7997 |
3.6268 |
4.7155 |
2.4867 |
2.5020 |
4.4498 |
5.2164 |
5.9965 |
6.0466 |
5.2015 |
5.9965 |
1.7727 |
1.7846 |
|
Maximum atom distance is 6.0466Å
between atoms H16 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
113.036 |
|
N1 |
C3 |
C6 |
113.036 |
|
N1 |
C4 |
C7 |
113.036 |
|
C2 |
N1 |
C3 |
112.889 |
|
C2 |
N1 |
C4 |
112.889 |
|
C3 |
N1 |
C4 |
112.889 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.991 |
|
N1 |
C2 |
H9 |
111.188 |
|
N1 |
C3 |
H10 |
107.991 |
|
N1 |
C3 |
H11 |
111.188 |
|
N1 |
C4 |
H12 |
107.991 |
|
N1 |
C4 |
H13 |
111.188 |
|
C2 |
C5 |
H14 |
111.948 |
|
C2 |
C5 |
H15 |
109.995 |
|
C2 |
C5 |
H16 |
110.473 |
|
C3 |
C6 |
H17 |
111.948 |
|
C3 |
C6 |
H18 |
109.995 |
|
C3 |
C6 |
H19 |
110.473 |
|
C4 |
C7 |
H20 |
111.948 |
|
C4 |
C7 |
H21 |
109.995 |
|
C4 |
C7 |
H22 |
110.473 |
|
C5 |
C2 |
H8 |
108.278 |
|
C5 |
C2 |
H9 |
109.707 |
|
C6 |
C3 |
H10 |
108.278 |
|
C6 |
C3 |
H11 |
109.707 |
|
C7 |
C4 |
H12 |
108.278 |
|
C7 |
C4 |
H13 |
109.707 |
|
H8 |
C2 |
H9 |
106.363 |
|
H10 |
C3 |
H11 |
106.363 |
|
H12 |
C4 |
H13 |
106.363 |
|
H14 |
C5 |
H15 |
107.908 |
|
H14 |
C5 |
H16 |
107.635 |
|
H15 |
C5 |
H16 |
108.778 |
|
H17 |
C6 |
H18 |
107.908 |
|
H17 |
C6 |
H19 |
107.634 |
|
H18 |
C6 |
H19 |
108.778 |
|
H20 |
C7 |
H21 |
107.908 |
|
H20 |
C7 |
H22 |
107.635 |
|
H21 |
C7 |
H22 |
108.778 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.