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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for N(CH3)3 (Trimethylamine)
1A1 C3V
1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N
HSEh1PBE/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3722 |
|
0.0000 |
0.0000 |
0.3722 |
| C2 |
0.0000 |
1.3997 |
-0.0623 |
|
-0.8610 |
1.1036 |
-0.0623 |
| C3 |
1.2122 |
-0.6999 |
-0.0623 |
|
1.3862 |
0.1938 |
-0.0623 |
| C4 |
-1.2122 |
-0.6999 |
-0.0623 |
|
-0.5253 |
-1.2974 |
-0.0623 |
| H5 |
0.0000 |
1.5122 |
-1.1651 |
|
-0.9302 |
1.1923 |
-1.1651 |
| H6 |
1.3096 |
-0.7561 |
-1.1651 |
|
1.4976 |
0.2094 |
-1.1651 |
| H7 |
-1.3096 |
-0.7561 |
-1.1651 |
|
-0.5675 |
-1.4017 |
-1.1651 |
| H8 |
-0.8888 |
1.9016 |
0.3352 |
|
-1.8705 |
0.9526 |
0.3352 |
| H9 |
0.8888 |
1.9016 |
0.3352 |
|
-0.4689 |
2.0461 |
0.3352 |
| H10 |
2.0913 |
-0.1811 |
0.3352 |
|
1.7603 |
1.1436 |
0.3352 |
| H11 |
1.2025 |
-1.7206 |
0.3352 |
|
2.0064 |
-0.6169 |
0.3352 |
| H12 |
-1.2025 |
-1.7206 |
0.3352 |
|
0.1102 |
-2.0962 |
0.3352 |
| H13 |
-2.0913 |
-0.1811 |
0.3352 |
|
-1.5375 |
-1.4291 |
0.3352 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4656 |
1.4656 |
1.4656 |
2.1564 |
2.1564 |
2.1564 |
2.0994 |
2.0994 |
2.0994 |
2.0994 |
2.0994 |
2.0994 |
| C2 |
1.4656 |
| 2.4244 |
2.4244 |
1.1085 |
2.7530 |
2.7530 |
1.0954 |
1.0954 |
2.6515 |
3.3675 |
3.3675 |
2.6515 |
| C3 |
1.4656 |
2.4244 |
| 2.4244 |
2.7530 |
1.1085 |
2.7530 |
3.3675 |
2.6515 |
1.0954 |
1.0954 |
2.6515 |
3.3675 |
| C4 |
1.4656 |
2.4244 |
2.4244 |
| 2.7530 |
2.7530 |
1.1085 |
2.6515 |
3.3675 |
3.3675 |
2.6515 |
1.0954 |
1.0954 |
| H5 |
2.1564 |
1.1085 |
2.7530 |
2.7530 |
| 2.6192 |
2.6192 |
1.7868 |
1.7868 |
3.0808 |
3.7613 |
3.7613 |
3.0808 |
| H6 |
2.1564 |
2.7530 |
1.1085 |
2.7530 |
2.6192 |
| 2.6192 |
3.7613 |
3.0808 |
1.7868 |
1.7868 |
3.0808 |
3.7613 |
| H7 |
2.1564 |
2.7530 |
2.7530 |
1.1085 |
2.6192 |
2.6192 |
| 3.0808 |
3.7613 |
3.7613 |
3.0808 |
1.7868 |
1.7868 |
| H8 |
2.0994 |
1.0954 |
3.3675 |
2.6515 |
1.7868 |
3.7613 |
3.0808 |
| 1.7776 |
3.6358 |
4.1826 |
3.6358 |
2.4049 |
| H9 |
2.0994 |
1.0954 |
2.6515 |
3.3675 |
1.7868 |
3.0808 |
3.7613 |
1.7776 |
| 2.4049 |
3.6358 |
4.1826 |
3.6358 |
| H10 |
2.0994 |
2.6515 |
1.0954 |
3.3675 |
3.0808 |
1.7868 |
3.7613 |
3.6358 |
2.4049 |
| 1.7776 |
3.6358 |
4.1826 |
| H11 |
2.0994 |
3.3675 |
1.0954 |
2.6515 |
3.7613 |
1.7868 |
3.0808 |
4.1826 |
3.6358 |
1.7776 |
| 2.4049 |
3.6358 |
| H12 |
2.0994 |
3.3675 |
2.6515 |
1.0954 |
3.7613 |
3.0808 |
1.7868 |
3.6358 |
4.1826 |
3.6358 |
2.4049 |
| 1.7776 |
| H13 |
2.0994 |
2.6515 |
3.3675 |
1.0954 |
3.0808 |
3.7613 |
1.7868 |
2.4049 |
3.6358 |
4.1826 |
3.6358 |
1.7776 |
|
Maximum atom distance is 4.1826Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.603 |
|
C2 |
N1 |
C4 |
111.603 |
|
C3 |
N1 |
C4 |
111.603 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.068 |
|
N1 |
C2 |
H8 |
109.270 |
|
N1 |
C2 |
H9 |
109.270 |
|
N1 |
C3 |
H6 |
113.068 |
|
N1 |
C3 |
H10 |
109.270 |
|
N1 |
C3 |
H11 |
109.270 |
|
N1 |
C4 |
H7 |
113.068 |
|
N1 |
C4 |
H12 |
109.270 |
|
N1 |
C4 |
H13 |
109.270 |
|
H5 |
C2 |
H8 |
108.332 |
|
H5 |
C2 |
H9 |
108.332 |
|
H6 |
C3 |
H10 |
108.332 |
|
H6 |
C3 |
H11 |
108.332 |
|
H7 |
C4 |
H12 |
108.332 |
|
H7 |
C4 |
H13 |
108.332 |
|
H8 |
C2 |
H9 |
108.466 |
|
H10 |
C3 |
H11 |
108.466 |
|
H12 |
C4 |
H13 |
108.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.