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 CH3CH2CH2Br (n-propyl bromide) 1A' CS

1910171554
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 INChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N

MP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8587 0.0000   -0.5721 -0.6403 0.0000
C2 1.5247 0.7041 0.0000   -1.6061 0.4908 0.0000
C3 2.2031 2.0986 0.0000   -3.0411 -0.0972 0.0000
Br4 -0.9272 -0.9238 0.0000   1.3069 0.0712 0.0000
H5 -0.3471 1.3798 0.8925   -0.6604 -1.2603 0.8925
H6 -0.3471 1.3798 -0.8925   -0.6604 -1.2603 -0.8925
H7 1.8327 0.1364 0.8843   -1.4576 1.1193 0.8843
H8 1.8327 0.1364 -0.8843   -1.4576 1.1193 -0.8843
H9 3.2934 1.9959 0.0000   -3.7857 0.7058 0.0000
H10 1.9098 2.6683 -0.8887   -3.2020 -0.7174 -0.8887
H11 1.9098 2.6683 0.8887   -3.2020 -0.7174 0.8887
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5325 2.5280 2.0092 1.0903 1.0903 2.1593 2.1593 3.4842 2.7770 2.7770
C2 1.5325 1.5507 2.9431 2.1811 2.1811 1.0951 1.0951 2.1902 2.1900 2.1900
C3 2.5280 1.5507 4.3512 2.7959 2.7959 2.1839 2.1839 1.0951 1.0956 1.0956
Br4 2.0092 2.9431 4.3512 2.5377 2.5377 3.0860 3.0860 5.1320 4.6628 4.6628
H5 1.0903 2.1811 2.7959 2.5377 1.7851 2.5096 3.0749 3.7986 3.1507 2.5989
H6 1.0903 2.1811 2.7959 2.5377 1.7851 3.0749 2.5096 3.7986 2.5989 3.1507
H7 2.1593 1.0951 2.1839 3.0860 2.5096 3.0749 1.7686 2.5245 3.0919 2.5331
H8 2.1593 1.0951 2.1839 3.0860 3.0749 2.5096 1.7686 2.5245 2.5331 3.0919
H9 3.4842 2.1902 1.0951 5.1320 3.7986 3.7986 2.5245 2.5245 1.7765 1.7765
H10 2.7770 2.1900 1.0956 4.6628 3.1507 2.5989 3.0919 2.5331 1.7765 1.7774
H11 2.7770 2.1900 1.0956 4.6628 2.5989 3.1507 2.5331 3.0919 1.7765 1.7774
Maximum atom distance is 5.1320Å between atoms Br4 and H9.
picture of n-propyl bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 110.151 C2 C1 Br4 111.693
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.397 C1 C2 H8 109.397
C2 C1 H5 111.407 C2 C1 H6 111.407
C2 C3 H9 110.558 C2 C3 H10 110.519
C2 C3 H11 110.519 C3 C2 H7 110.069
C3 C2 H8 110.069 Br4 C1 H5 106.090
Br4 C1 H6 106.090 H5 C1 H6 109.893
H7 C2 H8 107.713 H9 C3 H10 108.376
H9 C3 H11 108.376 H10 C3 H11 108.419

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