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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 N(CH3)3 (Trimethylamine)
1A1 C3V
1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3724 |
|
-0.0000 |
0.0000 |
-0.3724 |
| C2 |
0.0000 |
1.3997 |
-0.0610 |
|
1.3997 |
-0.0000 |
0.0610 |
| C3 |
1.2122 |
-0.6999 |
-0.0610 |
|
-0.6999 |
-1.2122 |
0.0610 |
| C4 |
-1.2122 |
-0.6999 |
-0.0610 |
|
-0.6999 |
1.2122 |
0.0610 |
| H5 |
0.0000 |
1.5212 |
-1.1708 |
|
1.5212 |
-0.0000 |
1.1708 |
| H6 |
1.3174 |
-0.7606 |
-1.1708 |
|
-0.7606 |
-1.3174 |
1.1708 |
| H7 |
-1.3174 |
-0.7606 |
-1.1708 |
|
-0.7606 |
1.3174 |
1.1708 |
| H8 |
-0.8923 |
1.9112 |
0.3338 |
|
1.9112 |
0.8923 |
-0.3338 |
| H9 |
0.8923 |
1.9112 |
0.3338 |
|
1.9112 |
-0.8923 |
-0.3338 |
| H10 |
2.1013 |
-0.1828 |
0.3338 |
|
-0.1828 |
-2.1013 |
-0.3338 |
| H11 |
1.2090 |
-1.7284 |
0.3338 |
|
-1.7284 |
-1.2090 |
-0.3338 |
| H12 |
-1.2090 |
-1.7284 |
0.3338 |
|
-1.7284 |
1.2090 |
-0.3338 |
| H13 |
-2.1013 |
-0.1828 |
0.3338 |
|
-0.1828 |
2.1013 |
-0.3338 |
| X14 |
0.0000 |
0.0000 |
1.3724 |
|
-0.0000 |
0.0000 |
-1.3724 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4653 |
1.4653 |
1.4653 |
2.1670 |
2.1670 |
2.1670 |
2.1096 |
2.1096 |
2.1096 |
2.1096 |
2.1096 |
2.1096 |
1.0000 |
| C2 |
1.4653 |
| 2.4244 |
2.4244 |
1.1165 |
2.7630 |
2.7630 |
1.1017 |
1.1017 |
2.6600 |
3.3767 |
3.3767 |
2.6600 |
2.0035 |
| C3 |
1.4653 |
2.4244 |
| 2.4244 |
2.7630 |
1.1165 |
2.7630 |
3.3767 |
2.6600 |
1.1017 |
1.1017 |
2.6600 |
3.3767 |
2.0035 |
| C4 |
1.4653 |
2.4244 |
2.4244 |
| 2.7630 |
2.7630 |
1.1165 |
2.6600 |
3.3767 |
3.3767 |
2.6600 |
1.1017 |
1.1017 |
2.0035 |
| H5 |
2.1670 |
1.1165 |
2.7630 |
2.7630 |
| 2.6348 |
2.6348 |
1.7923 |
1.7923 |
3.0957 |
3.7796 |
3.7796 |
3.0957 |
2.9635 |
| H6 |
2.1670 |
2.7630 |
1.1165 |
2.7630 |
2.6348 |
| 2.6348 |
3.7796 |
3.0957 |
1.7923 |
1.7923 |
3.0957 |
3.7796 |
2.9635 |
| H7 |
2.1670 |
2.7630 |
2.7630 |
1.1165 |
2.6348 |
2.6348 |
| 3.0957 |
3.7796 |
3.7796 |
3.0957 |
1.7923 |
1.7923 |
2.9635 |
| H8 |
2.1096 |
1.1017 |
3.3767 |
2.6600 |
1.7923 |
3.7796 |
3.0957 |
| 1.7847 |
3.6533 |
4.2026 |
3.6533 |
2.4179 |
2.3511 |
| H9 |
2.1096 |
1.1017 |
2.6600 |
3.3767 |
1.7923 |
3.0957 |
3.7796 |
1.7847 |
| 2.4179 |
3.6533 |
4.2026 |
3.6533 |
2.3511 |
| H10 |
2.1096 |
2.6600 |
1.1017 |
3.3767 |
3.0957 |
1.7923 |
3.7796 |
3.6533 |
2.4179 |
| 1.7847 |
3.6533 |
4.2026 |
2.3511 |
| H11 |
2.1096 |
3.3767 |
1.1017 |
2.6600 |
3.7796 |
1.7923 |
3.0957 |
4.2026 |
3.6533 |
1.7847 |
| 2.4179 |
3.6533 |
2.3511 |
| H12 |
2.1096 |
3.3767 |
2.6600 |
1.1017 |
3.7796 |
3.0957 |
1.7923 |
3.6533 |
4.2026 |
3.6533 |
2.4179 |
| 1.7847 |
2.3511 |
| H13 |
2.1096 |
2.6600 |
3.3767 |
1.1017 |
3.0957 |
3.7796 |
1.7923 |
2.4179 |
3.6533 |
4.2026 |
3.6533 |
1.7847 |
| 2.3511 |
| X14 |
1.0000 |
2.0035 |
2.0035 |
2.0035 |
2.9635 |
2.9635 |
2.9635 |
2.3511 |
2.3511 |
2.3511 |
2.3511 |
2.3511 |
2.3511 |
|
Maximum atom distance is 4.2026Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.640 |
|
C2 |
N1 |
C4 |
111.640 |
|
C2 |
N1 |
X14 |
107.204 |
|
C3 |
N1 |
C4 |
111.640 |
|
C3 |
N1 |
X14 |
107.204 |
|
C4 |
N1 |
X14 |
107.204 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.451 |
|
N1 |
C2 |
H8 |
109.724 |
|
N1 |
C2 |
H9 |
109.724 |
|
N1 |
C3 |
H6 |
113.451 |
|
N1 |
C3 |
H10 |
109.724 |
|
N1 |
C3 |
H11 |
109.724 |
|
N1 |
C4 |
H7 |
113.451 |
|
N1 |
C4 |
H12 |
109.724 |
|
N1 |
C4 |
H13 |
109.724 |
|
H5 |
C2 |
H8 |
107.801 |
|
H5 |
C2 |
H9 |
107.801 |
|
H6 |
C3 |
H10 |
107.801 |
|
H6 |
C3 |
H11 |
107.801 |
|
H7 |
C4 |
H12 |
107.801 |
|
H7 |
C4 |
H13 |
107.801 |
|
H8 |
C2 |
H9 |
108.186 |
|
H10 |
C3 |
H11 |
108.186 |
|
H12 |
C4 |
H13 |
108.186 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.