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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
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.3319 |
0.2240 |
0.0000 |
|
-0.3319 |
0.2240 |
0.0000 |
| C2 |
0.8264 |
1.1079 |
0.0000 |
|
0.8264 |
1.1079 |
0.0000 |
| C3 |
-0.3319 |
-0.6088 |
1.1956 |
|
-0.3319 |
-0.6088 |
-1.1956 |
| C4 |
-0.3319 |
-0.6088 |
-1.1956 |
|
-0.3319 |
-0.6088 |
1.1956 |
| H5 |
1.7848 |
0.5507 |
0.0000 |
|
1.7848 |
0.5507 |
0.0000 |
| H6 |
0.5643 |
-1.2582 |
1.2599 |
|
0.5643 |
-1.2582 |
-1.2599 |
| H7 |
0.5643 |
-1.2582 |
-1.2599 |
|
0.5643 |
-1.2582 |
1.2599 |
| H8 |
0.8004 |
1.7487 |
-0.8882 |
|
0.8004 |
1.7487 |
0.8882 |
| H9 |
0.8004 |
1.7487 |
0.8882 |
|
0.8004 |
1.7487 |
-0.8882 |
| H10 |
-0.3612 |
0.0272 |
2.0872 |
|
-0.3612 |
0.0272 |
-2.0872 |
| H11 |
-1.2216 |
-1.2480 |
1.1990 |
|
-1.2216 |
-1.2480 |
-1.1990 |
| H12 |
-1.2216 |
-1.2480 |
-1.1990 |
|
-1.2216 |
-1.2480 |
1.1990 |
| H13 |
-0.3612 |
0.0272 |
-2.0872 |
|
-0.3612 |
0.0272 |
2.0872 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4571 |
1.4571 |
1.4571 |
2.1418 |
2.1418 |
2.1418 |
2.0966 |
2.0966 |
2.0966 |
2.0966 |
2.0966 |
2.0966 |
| C2 |
1.4571 |
| 2.3913 |
2.3913 |
1.1086 |
2.6934 |
2.6934 |
1.0955 |
1.0955 |
2.6333 |
3.3440 |
3.3440 |
2.6333 |
| C3 |
1.4571 |
2.3913 |
| 2.3913 |
2.6934 |
1.1086 |
2.6934 |
3.3440 |
2.6333 |
1.0955 |
1.0955 |
2.6333 |
3.3440 |
| C4 |
1.4571 |
2.3913 |
2.3913 |
| 2.6934 |
2.6934 |
1.1086 |
2.6333 |
3.3440 |
3.3440 |
2.6333 |
1.0955 |
1.0955 |
| H5 |
2.1418 |
1.1086 |
2.6934 |
2.6934 |
| 2.5197 |
2.5197 |
1.7870 |
1.7870 |
3.0390 |
3.7029 |
3.7029 |
3.0390 |
| H6 |
2.1418 |
2.6934 |
1.1086 |
2.6934 |
2.5197 |
| 2.5197 |
3.7029 |
3.0390 |
1.7870 |
1.7870 |
3.0390 |
3.7029 |
| H7 |
2.1418 |
2.6934 |
2.6934 |
1.1086 |
2.5197 |
2.5197 |
| 3.0390 |
3.7029 |
3.7029 |
3.0390 |
1.7870 |
1.7870 |
| H8 |
2.0966 |
1.0955 |
3.3440 |
2.6333 |
1.7870 |
3.7029 |
3.0390 |
| 1.7764 |
3.6285 |
4.1744 |
3.6285 |
2.3980 |
| H9 |
2.0966 |
1.0955 |
2.6333 |
3.3440 |
1.7870 |
3.0390 |
3.7029 |
1.7764 |
| 2.3980 |
3.6285 |
4.1744 |
3.6285 |
| H10 |
2.0966 |
2.6333 |
1.0955 |
3.3440 |
3.0390 |
1.7870 |
3.7029 |
3.6285 |
2.3980 |
| 1.7764 |
3.6285 |
4.1744 |
| H11 |
2.0966 |
3.3440 |
1.0955 |
2.6333 |
3.7029 |
1.7870 |
3.0390 |
4.1744 |
3.6285 |
1.7764 |
| 2.3980 |
3.6285 |
| H12 |
2.0966 |
3.3440 |
2.6333 |
1.0955 |
3.7029 |
3.0390 |
1.7870 |
3.6285 |
4.1744 |
3.6285 |
2.3980 |
| 1.7764 |
| H13 |
2.0966 |
2.6333 |
3.3440 |
1.0955 |
3.0390 |
3.7029 |
1.7870 |
2.3980 |
3.6285 |
4.1744 |
3.6285 |
1.7764 |
|
Maximum atom distance is 4.1744Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
110.286 |
|
C2 |
N1 |
C4 |
110.286 |
|
C3 |
N1 |
C4 |
110.286 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
112.479 |
|
N1 |
C2 |
H8 |
109.633 |
|
N1 |
C2 |
H9 |
109.633 |
|
N1 |
C3 |
H6 |
112.479 |
|
N1 |
C3 |
H10 |
109.633 |
|
N1 |
C3 |
H11 |
109.633 |
|
N1 |
C4 |
H7 |
112.479 |
|
N1 |
C4 |
H12 |
109.633 |
|
N1 |
C4 |
H13 |
109.633 |
|
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 |
108.334 |
|
H10 |
C3 |
H11 |
108.334 |
|
H12 |
C4 |
H13 |
108.334 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.