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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
HF/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3589 |
|
-0.0000 |
-0.0000 |
-0.3589 |
| C2 |
0.0000 |
1.3834 |
-0.0592 |
|
-0.0000 |
-1.3834 |
0.0592 |
| C3 |
1.1981 |
-0.6917 |
-0.0592 |
|
1.1981 |
0.6917 |
0.0592 |
| C4 |
-1.1981 |
-0.6917 |
-0.0592 |
|
-1.1981 |
0.6917 |
0.0592 |
| H5 |
0.0000 |
1.5023 |
-1.1482 |
|
-0.0000 |
-1.5023 |
1.1482 |
| H6 |
1.3011 |
-0.7512 |
-1.1482 |
|
1.3011 |
0.7512 |
1.1482 |
| H7 |
-1.3011 |
-0.7512 |
-1.1482 |
|
-1.3011 |
0.7512 |
1.1482 |
| H8 |
-0.8768 |
1.8871 |
0.3330 |
|
-0.8768 |
-1.8871 |
-0.3330 |
| H9 |
0.8768 |
1.8871 |
0.3330 |
|
0.8768 |
-1.8871 |
-0.3330 |
| H10 |
2.0727 |
-0.1842 |
0.3330 |
|
2.0727 |
0.1842 |
-0.3330 |
| H11 |
1.1959 |
-1.7029 |
0.3330 |
|
1.1959 |
1.7029 |
-0.3330 |
| H12 |
-1.1959 |
-1.7029 |
0.3330 |
|
-1.1959 |
1.7029 |
-0.3330 |
| H13 |
-2.0727 |
-0.1842 |
0.3330 |
|
-2.0727 |
0.1842 |
-0.3330 |
| X14 |
0.0000 |
0.0000 |
1.3589 |
|
-0.0000 |
-0.0000 |
-1.3589 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4452 |
1.4452 |
1.4452 |
2.1280 |
2.1280 |
2.1280 |
2.0810 |
2.0810 |
2.0810 |
2.0810 |
2.0810 |
2.0810 |
1.0000 |
| C2 |
1.4452 |
| 2.3962 |
2.3962 |
1.0955 |
2.7268 |
2.7268 |
1.0846 |
1.0846 |
2.6282 |
3.3331 |
3.3331 |
2.6282 |
1.9811 |
| C3 |
1.4452 |
2.3962 |
| 2.3962 |
2.7268 |
1.0955 |
2.7268 |
3.3331 |
2.6282 |
1.0846 |
1.0846 |
2.6282 |
3.3331 |
1.9811 |
| C4 |
1.4452 |
2.3962 |
2.3962 |
| 2.7268 |
2.7268 |
1.0955 |
2.6282 |
3.3331 |
3.3331 |
2.6282 |
1.0846 |
1.0846 |
1.9811 |
| H5 |
2.1280 |
1.0955 |
2.7268 |
2.7268 |
| 2.6021 |
2.6021 |
1.7638 |
1.7638 |
3.0553 |
3.7280 |
3.7280 |
3.0553 |
2.9228 |
| H6 |
2.1280 |
2.7268 |
1.0955 |
2.7268 |
2.6021 |
| 2.6021 |
3.7280 |
3.0553 |
1.7638 |
1.7638 |
3.0553 |
3.7280 |
2.9228 |
| H7 |
2.1280 |
2.7268 |
2.7268 |
1.0955 |
2.6021 |
2.6021 |
| 3.0553 |
3.7280 |
3.7280 |
3.0553 |
1.7638 |
1.7638 |
2.9228 |
| H8 |
2.0810 |
1.0846 |
3.3331 |
2.6282 |
1.7638 |
3.7280 |
3.0553 |
| 1.7536 |
3.6042 |
4.1454 |
3.6042 |
2.3918 |
2.3200 |
| H9 |
2.0810 |
1.0846 |
2.6282 |
3.3331 |
1.7638 |
3.0553 |
3.7280 |
1.7536 |
| 2.3918 |
3.6042 |
4.1454 |
3.6042 |
2.3200 |
| H10 |
2.0810 |
2.6282 |
1.0846 |
3.3331 |
3.0553 |
1.7638 |
3.7280 |
3.6042 |
2.3918 |
| 1.7536 |
3.6042 |
4.1454 |
2.3200 |
| H11 |
2.0810 |
3.3331 |
1.0846 |
2.6282 |
3.7280 |
1.7638 |
3.0553 |
4.1454 |
3.6042 |
1.7536 |
| 2.3918 |
3.6042 |
2.3200 |
| H12 |
2.0810 |
3.3331 |
2.6282 |
1.0846 |
3.7280 |
3.0553 |
1.7638 |
3.6042 |
4.1454 |
3.6042 |
2.3918 |
| 1.7536 |
2.3200 |
| H13 |
2.0810 |
2.6282 |
3.3331 |
1.0846 |
3.0553 |
3.7280 |
1.7638 |
2.3918 |
3.6042 |
4.1454 |
3.6042 |
1.7536 |
| 2.3200 |
| X14 |
1.0000 |
1.9811 |
1.9811 |
1.9811 |
2.9228 |
2.9228 |
2.9228 |
2.3200 |
2.3200 |
2.3200 |
2.3200 |
2.3200 |
2.3200 |
|
Maximum atom distance is 4.1454Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.992 |
|
C2 |
N1 |
C4 |
111.992 |
|
C2 |
N1 |
X14 |
106.814 |
|
C3 |
N1 |
C4 |
111.993 |
|
C3 |
N1 |
X14 |
106.814 |
|
C4 |
N1 |
X14 |
106.814 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.046 |
|
N1 |
C2 |
H8 |
109.875 |
|
N1 |
C2 |
H9 |
109.875 |
|
N1 |
C3 |
H6 |
113.046 |
|
N1 |
C3 |
H10 |
109.875 |
|
N1 |
C3 |
H11 |
109.875 |
|
N1 |
C4 |
H7 |
113.046 |
|
N1 |
C4 |
H12 |
109.875 |
|
N1 |
C4 |
H13 |
109.875 |
|
H5 |
C2 |
H8 |
108.002 |
|
H5 |
C2 |
H9 |
108.002 |
|
H6 |
C3 |
H10 |
108.002 |
|
H6 |
C3 |
H11 |
108.002 |
|
H7 |
C4 |
H12 |
108.002 |
|
H7 |
C4 |
H13 |
108.002 |
|
H8 |
C2 |
H9 |
107.885 |
|
H10 |
C3 |
H11 |
107.885 |
|
H12 |
C4 |
H13 |
107.885 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.