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Geometry for P(CH3)3 (trimethylphosphine) 1A1 C3V

1910171554
InChI=1S/C3H9P/c1-4(2)3/h1-3H3 INChIKey=YWWDBCBWQNCYNR-UHFFFAOYSA-N

B3LYP/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 0.6048   -0.0000 0.0000 -0.6048
C2 0.0000 1.6455 -0.2811   0.0000 1.6455 0.2811
C3 1.4250 -0.8227 -0.2811   1.4250 -0.8227 0.2811
C4 -1.4250 -0.8227 -0.2811   -1.4250 -0.8227 0.2811
H5 0.0000 1.5362 -1.3688   0.0000 1.5362 1.3688
H6 -0.8808 2.2175 0.0157   -0.8808 2.2175 -0.0157
H7 0.8808 2.2175 0.0157   0.8808 2.2175 -0.0157
H8 1.3304 -0.7681 -1.3688   1.3304 -0.7681 1.3688
H9 2.3608 -0.3459 0.0157   2.3608 -0.3459 -0.0157
H10 1.4800 -1.8716 0.0157   1.4800 -1.8716 -0.0157
H11 -1.3304 -0.7681 -1.3688   -1.3304 -0.7681 1.3688
H12 -1.4800 -1.8716 0.0157   -1.4800 -1.8716 -0.0157
H13 -2.3608 -0.3459 0.0157   -2.3608 -0.3459 -0.0157
Atom - Atom Distances (Å)
  P1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
P1 1.8688 1.8688 1.8688 2.5010 2.4577 2.4577 2.5010 2.4577 2.4577 2.5010 2.4577 2.4577
C2 1.8688 2.8500 2.8500 1.0932 1.0914 1.0914 2.9629 3.1028 3.8273 2.9629 3.8273 3.1028
C3 1.8688 2.8500 2.8500 2.9629 3.8273 3.1028 1.0932 1.0914 1.0914 2.9629 3.1028 3.8273
C4 1.8688 2.8500 2.8500 2.9629 3.1028 3.8273 2.9629 3.8273 3.1028 1.0932 1.0914 1.0914
H5 2.5010 1.0932 2.9629 2.9629 1.7767 1.7767 2.6608 3.3215 3.9649 2.6608 3.9649 3.3215
H6 2.4577 1.0914 3.8273 3.1028 1.7767 1.7617 3.9649 4.1327 4.7216 3.3215 4.1327 2.9600
H7 2.4577 1.0914 3.1028 3.8273 1.7767 1.7617 3.3215 2.9600 4.1327 3.9649 4.7216 4.1327
H8 2.5010 2.9629 1.0932 2.9629 2.6608 3.9649 3.3215 1.7767 1.7767 2.6608 3.3215 3.9649
H9 2.4577 3.1028 1.0914 3.8273 3.3215 4.1327 2.9600 1.7767 1.7617 3.9649 4.1327 4.7216
H10 2.4577 3.8273 1.0914 3.1028 3.9649 4.7216 4.1327 1.7767 1.7617 3.3215 2.9600 4.1327
H11 2.5010 2.9629 2.9629 1.0932 2.6608 3.3215 3.9649 2.6608 3.9649 3.3215 1.7767 1.7767
H12 2.4577 3.8273 3.1028 1.0914 3.9649 4.1327 4.7216 3.3215 4.1327 2.9600 1.7767 1.7617
H13 2.4577 3.1028 3.8273 1.0914 3.3215 2.9600 4.1327 3.9649 4.7216 4.1327 1.7767 1.7617
Maximum atom distance is 4.7216Å between atoms H6 and H10.
picture of trimethylphosphine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 P1 C3 99.380 C2 P1 C4 99.380
C3 P1 C4 99.380
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
P1 C2 H5 112.559 P1 C2 H6 109.428
P1 C2 H7 109.428 P1 C3 H8 112.559
P1 C3 H9 109.428 P1 C3 H10 109.428
P1 C4 H11 112.559 P1 C4 H12 109.428
P1 C4 H13 109.428 H5 C2 H6 108.838
H5 C2 H7 108.838 H6 C2 H7 107.624
H8 C3 H9 108.838 H8 C3 H10 108.838
H9 C3 H10 107.624 H11 C4 H12 108.838
H11 C4 H13 108.838 H12 C4 H13 107.624

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.