return to home page 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.
picture of Trimethylamine
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.