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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
MP2=FULL/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3957 |
|
0.0000 |
0.0000 |
0.3957 |
| C2 |
0.0000 |
1.3652 |
-0.0645 |
|
1.3652 |
-0.0000 |
-0.0645 |
| C3 |
1.1823 |
-0.6826 |
-0.0645 |
|
-0.6826 |
1.1823 |
-0.0645 |
| C4 |
-1.1823 |
-0.6826 |
-0.0645 |
|
-0.6826 |
-1.1823 |
-0.0645 |
| H5 |
0.0000 |
1.4422 |
-1.1605 |
|
1.4422 |
-0.0000 |
-1.1605 |
| H6 |
1.2490 |
-0.7211 |
-1.1605 |
|
-0.7211 |
1.2490 |
-1.1605 |
| H7 |
-1.2490 |
-0.7211 |
-1.1605 |
|
-0.7211 |
-1.2490 |
-1.1605 |
| H8 |
-0.8803 |
1.8758 |
0.3122 |
|
1.8758 |
-0.8803 |
0.3122 |
| H9 |
0.8803 |
1.8758 |
0.3122 |
|
1.8758 |
0.8803 |
0.3122 |
| H10 |
2.0646 |
-0.1755 |
0.3122 |
|
-0.1755 |
2.0646 |
0.3122 |
| H11 |
1.1843 |
-1.7003 |
0.3122 |
|
-1.7003 |
1.1843 |
0.3122 |
| H12 |
-1.1843 |
-1.7003 |
0.3122 |
|
-1.7003 |
-1.1843 |
0.3122 |
| H13 |
-2.0646 |
-0.1755 |
0.3122 |
|
-0.1755 |
-2.0646 |
0.3122 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4407 |
1.4407 |
1.4407 |
2.1218 |
2.1218 |
2.1218 |
2.0737 |
2.0737 |
2.0737 |
2.0737 |
2.0737 |
2.0737 |
| C2 |
1.4407 |
| 2.3646 |
2.3646 |
1.0987 |
2.6672 |
2.6672 |
1.0851 |
1.0851 |
2.6035 |
3.3078 |
3.3078 |
2.6035 |
| C3 |
1.4407 |
2.3646 |
| 2.3646 |
2.6672 |
1.0987 |
2.6672 |
3.3078 |
2.6035 |
1.0851 |
1.0851 |
2.6035 |
3.3078 |
| C4 |
1.4407 |
2.3646 |
2.3646 |
| 2.6672 |
2.6672 |
1.0987 |
2.6035 |
3.3078 |
3.3078 |
2.6035 |
1.0851 |
1.0851 |
| H5 |
2.1218 |
1.0987 |
2.6672 |
2.6672 |
| 2.4980 |
2.4980 |
1.7697 |
1.7697 |
3.0081 |
3.6670 |
3.6670 |
3.0081 |
| H6 |
2.1218 |
2.6672 |
1.0987 |
2.6672 |
2.4980 |
| 2.4980 |
3.6670 |
3.0081 |
1.7697 |
1.7697 |
3.0081 |
3.6670 |
| H7 |
2.1218 |
2.6672 |
2.6672 |
1.0987 |
2.4980 |
2.4980 |
| 3.0081 |
3.6670 |
3.6670 |
3.0081 |
1.7697 |
1.7697 |
| H8 |
2.0737 |
1.0851 |
3.3078 |
2.6035 |
1.7697 |
3.6670 |
3.0081 |
| 1.7607 |
3.5889 |
4.1292 |
3.5889 |
2.3686 |
| H9 |
2.0737 |
1.0851 |
2.6035 |
3.3078 |
1.7697 |
3.0081 |
3.6670 |
1.7607 |
| 2.3686 |
3.5889 |
4.1292 |
3.5889 |
| H10 |
2.0737 |
2.6035 |
1.0851 |
3.3078 |
3.0081 |
1.7697 |
3.6670 |
3.5889 |
2.3686 |
| 1.7607 |
3.5889 |
4.1292 |
| H11 |
2.0737 |
3.3078 |
1.0851 |
2.6035 |
3.6670 |
1.7697 |
3.0081 |
4.1292 |
3.5889 |
1.7607 |
| 2.3686 |
3.5889 |
| H12 |
2.0737 |
3.3078 |
2.6035 |
1.0851 |
3.6670 |
3.0081 |
1.7697 |
3.5889 |
4.1292 |
3.5889 |
2.3686 |
| 1.7607 |
| H13 |
2.0737 |
2.6035 |
3.3078 |
1.0851 |
3.0081 |
3.6670 |
1.7697 |
2.3686 |
3.5889 |
4.1292 |
3.5889 |
1.7607 |
|
Maximum atom distance is 4.1292Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
110.300 |
|
C2 |
N1 |
C4 |
110.300 |
|
C3 |
N1 |
C4 |
110.300 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
112.649 |
|
N1 |
C2 |
H8 |
109.569 |
|
N1 |
C2 |
H9 |
109.569 |
|
N1 |
C3 |
H6 |
112.649 |
|
N1 |
C3 |
H10 |
109.569 |
|
N1 |
C3 |
H11 |
109.569 |
|
N1 |
C4 |
H7 |
112.649 |
|
N1 |
C4 |
H12 |
109.569 |
|
N1 |
C4 |
H13 |
109.569 |
|
H5 |
C2 |
H8 |
108.259 |
|
H5 |
C2 |
H9 |
108.259 |
|
H6 |
C3 |
H10 |
108.259 |
|
H6 |
C3 |
H11 |
108.259 |
|
H7 |
C4 |
H12 |
108.259 |
|
H7 |
C4 |
H13 |
108.259 |
|
H8 |
C2 |
H9 |
108.438 |
|
H10 |
C3 |
H11 |
108.438 |
|
H12 |
C4 |
H13 |
108.438 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.