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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
B3LYP/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 |
0.3689 |
|
0.0000 |
0.0000 |
0.3689 |
| C2 |
0.0000 |
1.4109 |
-0.0624 |
|
1.4109 |
-0.0000 |
-0.0624 |
| C3 |
1.2219 |
-0.7055 |
-0.0624 |
|
-0.7055 |
1.2219 |
-0.0624 |
| C4 |
-1.2219 |
-0.7055 |
-0.0624 |
|
-0.7055 |
-1.2219 |
-0.0624 |
| H5 |
0.0000 |
1.5314 |
-1.1638 |
|
1.5314 |
-0.0000 |
-1.1638 |
| H6 |
1.3262 |
-0.7657 |
-1.1638 |
|
-0.7657 |
1.3262 |
-1.1638 |
| H7 |
-1.3262 |
-0.7657 |
-1.1638 |
|
-0.7657 |
-1.3262 |
-1.1638 |
| H8 |
-0.8888 |
1.9093 |
0.3387 |
|
1.9093 |
-0.8888 |
0.3387 |
| H9 |
0.8888 |
1.9093 |
0.3387 |
|
1.9093 |
0.8888 |
0.3387 |
| H10 |
2.0979 |
-0.1849 |
0.3387 |
|
-0.1849 |
2.0979 |
0.3387 |
| H11 |
1.2091 |
-1.7243 |
0.3387 |
|
-1.7243 |
1.2091 |
0.3387 |
| H12 |
-1.2091 |
-1.7243 |
0.3387 |
|
-1.7243 |
-1.2091 |
0.3387 |
| H13 |
-2.0979 |
-0.1849 |
0.3387 |
|
-0.1849 |
-2.0979 |
0.3387 |
| X14 |
0.0000 |
0.0000 |
1.3689 |
|
0.0000 |
0.0000 |
1.3689 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4754 |
1.4754 |
1.4754 |
2.1666 |
2.1666 |
2.1666 |
2.1062 |
2.1062 |
2.1062 |
2.1062 |
2.1062 |
2.1062 |
1.0000 |
| C2 |
1.4754 |
| 2.4438 |
2.4438 |
1.1080 |
2.7766 |
2.7766 |
1.0950 |
1.0950 |
2.6662 |
3.3842 |
3.3842 |
2.6662 |
2.0098 |
| C3 |
1.4754 |
2.4438 |
| 2.4438 |
2.7766 |
1.1080 |
2.7766 |
3.3842 |
2.6662 |
1.0950 |
1.0950 |
2.6662 |
3.3842 |
2.0098 |
| C4 |
1.4754 |
2.4438 |
2.4438 |
| 2.7766 |
2.7766 |
1.1080 |
2.6662 |
3.3842 |
3.3842 |
2.6662 |
1.0950 |
1.0950 |
2.0098 |
| H5 |
2.1666 |
1.1080 |
2.7766 |
2.7766 |
| 2.6524 |
2.6524 |
1.7861 |
1.7861 |
3.0991 |
3.7840 |
3.7840 |
3.0991 |
2.9597 |
| H6 |
2.1666 |
2.7766 |
1.1080 |
2.7766 |
2.6524 |
| 2.6524 |
3.7840 |
3.0991 |
1.7861 |
1.7861 |
3.0991 |
3.7840 |
2.9597 |
| H7 |
2.1666 |
2.7766 |
2.7766 |
1.1080 |
2.6524 |
2.6524 |
| 3.0991 |
3.7840 |
3.7840 |
3.0991 |
1.7861 |
1.7861 |
2.9597 |
| H8 |
2.1062 |
1.0950 |
3.3842 |
2.6662 |
1.7861 |
3.7840 |
3.0991 |
| 1.7775 |
3.6477 |
4.1957 |
3.6477 |
2.4182 |
2.3445 |
| H9 |
2.1062 |
1.0950 |
2.6662 |
3.3842 |
1.7861 |
3.0991 |
3.7840 |
1.7775 |
| 2.4182 |
3.6477 |
4.1957 |
3.6477 |
2.3445 |
| H10 |
2.1062 |
2.6662 |
1.0950 |
3.3842 |
3.0991 |
1.7861 |
3.7840 |
3.6477 |
2.4182 |
| 1.7775 |
3.6477 |
4.1957 |
2.3445 |
| H11 |
2.1062 |
3.3842 |
1.0950 |
2.6662 |
3.7840 |
1.7861 |
3.0991 |
4.1957 |
3.6477 |
1.7775 |
| 2.4182 |
3.6477 |
2.3445 |
| H12 |
2.1062 |
3.3842 |
2.6662 |
1.0950 |
3.7840 |
3.0991 |
1.7861 |
3.6477 |
4.1957 |
3.6477 |
2.4182 |
| 1.7775 |
2.3445 |
| H13 |
2.1062 |
2.6662 |
3.3842 |
1.0950 |
3.0991 |
3.7840 |
1.7861 |
2.4182 |
3.6477 |
4.1957 |
3.6477 |
1.7775 |
| 2.3445 |
| X14 |
1.0000 |
2.0098 |
2.0098 |
2.0098 |
2.9597 |
2.9597 |
2.9597 |
2.3445 |
2.3445 |
2.3445 |
2.3445 |
2.3445 |
2.3445 |
|
Maximum atom distance is 4.1957Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.830 |
|
C2 |
N1 |
C4 |
111.830 |
|
C2 |
N1 |
X14 |
106.995 |
|
C3 |
N1 |
C4 |
111.830 |
|
C3 |
N1 |
X14 |
106.995 |
|
C4 |
N1 |
X14 |
106.995 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.235 |
|
N1 |
C2 |
H8 |
109.158 |
|
N1 |
C2 |
H9 |
109.158 |
|
N1 |
C3 |
H6 |
113.235 |
|
N1 |
C3 |
H10 |
109.158 |
|
N1 |
C3 |
H11 |
109.158 |
|
N1 |
C4 |
H7 |
113.235 |
|
N1 |
C4 |
H12 |
109.158 |
|
N1 |
C4 |
H13 |
109.158 |
|
H5 |
C2 |
H8 |
108.338 |
|
H5 |
C2 |
H9 |
108.338 |
|
H6 |
C3 |
H10 |
108.338 |
|
H6 |
C3 |
H11 |
108.338 |
|
H7 |
C4 |
H12 |
108.338 |
|
H7 |
C4 |
H13 |
108.338 |
|
H8 |
C2 |
H9 |
108.512 |
|
H10 |
C3 |
H11 |
108.512 |
|
H12 |
C4 |
H13 |
108.512 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.