|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for N(CH3)3 (Trimethylamine)
1A1 C3V
1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
0.4082 |
|
0.0000 |
0.0000 |
-0.4082 |
C2 |
0.0000 |
1.3771 |
-0.0659 |
|
-0.0000 |
1.3771 |
0.0659 |
C3 |
1.1926 |
-0.6885 |
-0.0659 |
|
1.1926 |
-0.6885 |
0.0659 |
C4 |
-1.1926 |
-0.6885 |
-0.0659 |
|
-1.1926 |
-0.6885 |
0.0659 |
H5 |
0.0000 |
1.4490 |
-1.1797 |
|
-0.0000 |
1.4490 |
1.1797 |
H6 |
1.2549 |
-0.7245 |
-1.1797 |
|
1.2549 |
-0.7245 |
1.1797 |
H7 |
-1.2549 |
-0.7245 |
-1.1797 |
|
-1.2549 |
-0.7245 |
1.1797 |
H8 |
-0.8932 |
1.9014 |
0.3114 |
|
-0.8932 |
1.9014 |
-0.3114 |
H9 |
0.8932 |
1.9014 |
0.3114 |
|
0.8932 |
1.9014 |
-0.3114 |
H10 |
2.0933 |
-0.1772 |
0.3114 |
|
2.0933 |
-0.1772 |
-0.3114 |
H11 |
1.2001 |
-1.7242 |
0.3114 |
|
1.2001 |
-1.7242 |
-0.3114 |
H12 |
-1.2001 |
-1.7242 |
0.3114 |
|
-1.2001 |
-1.7242 |
-0.3114 |
H13 |
-2.0933 |
-0.1772 |
0.3114 |
|
-2.0933 |
-0.1772 |
-0.3114 |
X14 |
0.0000 |
0.0000 |
1.4082 |
|
0.0000 |
0.0000 |
-1.4082 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
N1 |
|
1.4564 |
1.4564 |
1.4564 |
2.1496 |
2.1496 |
2.1496 |
2.1030 |
2.1030 |
2.1030 |
2.1030 |
2.1030 |
2.1030 |
1.0000 |
C2 |
1.4564 |
| 2.3852 |
2.3852 |
1.1160 |
2.6892 |
2.6892 |
1.1023 |
1.1023 |
2.6344 |
3.3468 |
3.3468 |
2.6344 |
2.0173 |
C3 |
1.4564 |
2.3852 |
| 2.3852 |
2.6892 |
1.1160 |
2.6892 |
3.3468 |
2.6344 |
1.1023 |
1.1023 |
2.6344 |
3.3468 |
2.0173 |
C4 |
1.4564 |
2.3852 |
2.3852 |
| 2.6892 |
2.6892 |
1.1160 |
2.6344 |
3.3468 |
3.3468 |
2.6344 |
1.1023 |
1.1023 |
2.0173 |
H5 |
2.1496 |
1.1160 |
2.6892 |
2.6892 |
| 2.5098 |
2.5098 |
1.7961 |
1.7961 |
3.0413 |
3.7058 |
3.7058 |
3.0413 |
2.9659 |
H6 |
2.1496 |
2.6892 |
1.1160 |
2.6892 |
2.5098 |
| 2.5098 |
3.7058 |
3.0413 |
1.7961 |
1.7961 |
3.0413 |
3.7058 |
2.9659 |
H7 |
2.1496 |
2.6892 |
2.6892 |
1.1160 |
2.5098 |
2.5098 |
| 3.0413 |
3.7058 |
3.7058 |
3.0413 |
1.7961 |
1.7961 |
2.9659 |
H8 |
2.1030 |
1.1023 |
3.3468 |
2.6344 |
1.7961 |
3.7058 |
3.0413 |
| 1.7864 |
3.6386 |
4.1865 |
3.6386 |
2.4001 |
2.3698 |
H9 |
2.1030 |
1.1023 |
2.6344 |
3.3468 |
1.7961 |
3.0413 |
3.7058 |
1.7864 |
| 2.4001 |
3.6386 |
4.1865 |
3.6386 |
2.3698 |
H10 |
2.1030 |
2.6344 |
1.1023 |
3.3468 |
3.0413 |
1.7961 |
3.7058 |
3.6386 |
2.4001 |
| 1.7864 |
3.6386 |
4.1865 |
2.3698 |
H11 |
2.1030 |
3.3468 |
1.1023 |
2.6344 |
3.7058 |
1.7961 |
3.0413 |
4.1865 |
3.6386 |
1.7864 |
| 2.4001 |
3.6386 |
2.3698 |
H12 |
2.1030 |
3.3468 |
2.6344 |
1.1023 |
3.7058 |
3.0413 |
1.7961 |
3.6386 |
4.1865 |
3.6386 |
2.4001 |
| 1.7864 |
2.3698 |
H13 |
2.1030 |
2.6344 |
3.3468 |
1.1023 |
3.0413 |
3.7058 |
1.7961 |
2.4001 |
3.6386 |
4.1865 |
3.6386 |
1.7864 |
| 2.3698 |
X14 |
1.0000 |
2.0173 |
2.0173 |
2.0173 |
2.9659 |
2.9659 |
2.9659 |
2.3698 |
2.3698 |
2.3698 |
2.3698 |
2.3698 |
2.3698 |
|
Maximum atom distance is 4.1865Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N1 |
C3 |
109.940 |
|
C2 |
N1 |
C4 |
109.940 |
C2 |
N1 |
X14 |
108.999 |
|
C3 |
N1 |
C4 |
109.940 |
C3 |
N1 |
X14 |
108.999 |
|
C4 |
N1 |
X14 |
108.999 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
112.694 |
|
N1 |
C2 |
H8 |
109.773 |
N1 |
C2 |
H9 |
109.773 |
|
N1 |
C3 |
H6 |
112.694 |
N1 |
C3 |
H10 |
109.773 |
|
N1 |
C3 |
H11 |
109.773 |
N1 |
C4 |
H7 |
112.694 |
|
N1 |
C4 |
H12 |
109.773 |
N1 |
C4 |
H13 |
109.773 |
|
H5 |
C2 |
H8 |
108.117 |
H5 |
C2 |
H9 |
108.117 |
|
H6 |
C3 |
H10 |
108.117 |
H6 |
C3 |
H11 |
108.117 |
|
H7 |
C4 |
H12 |
108.117 |
H7 |
C4 |
H13 |
108.117 |
|
H8 |
C2 |
H9 |
108.248 |
H10 |
C3 |
H11 |
108.248 |
|
H12 |
C4 |
H13 |
108.248 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.