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Geometry for CH3CH2CH2Br (n-propyl bromide) 1A' CS

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

MP2=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8257 0.0000   -0.5484 -0.6173 0.0000
C2 1.5048 0.6749 0.0000   -1.5732 0.4948 0.0000
C3 2.1734 2.0457 0.0000   -2.9835 -0.0861 0.0000
Br4 -0.9151 -0.8963 0.0000   1.2794 0.0624 0.0000
H5 -0.3515 1.3479 0.8861   -0.6323 -1.2412 0.8861
H6 -0.3515 1.3479 -0.8861   -0.6323 -1.2412 -0.8861
H7 1.8109 0.1044 0.8769   -1.4233 1.1245 0.8769
H8 1.8109 0.1044 -0.8769   -1.4233 1.1245 -0.8769
H9 3.2574 1.9462 0.0000   -3.7279 0.7082 0.0000
H10 1.8910 2.6202 -0.8816   -3.1538 -0.7032 -0.8816
H11 1.8910 2.6202 0.8816   -3.1538 -0.7032 0.8816
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5123 2.4924 1.9500 1.0869 1.0869 2.1374 2.1374 3.4447 2.7519 2.7519
C2 1.5123 1.5252 2.8852 2.1642 2.1642 1.0899 1.0899 2.1652 2.1704 2.1704
C3 2.4924 1.5252 4.2654 2.7654 2.7654 2.1607 2.1607 1.0885 1.0896 1.0896
Br4 1.9500 2.8852 4.2654 2.4777 2.4777 3.0334 3.0334 5.0487 4.5844 4.5844
H5 1.0869 2.1642 2.7654 2.4777 1.7721 2.4945 3.0545 3.7639 3.1260 2.5782
H6 1.0869 2.1642 2.7654 2.4777 1.7721 3.0545 2.4945 3.7639 2.5782 3.1260
H7 2.1374 1.0899 2.1607 3.0334 2.4945 3.0545 1.7537 2.5006 3.0705 2.5170
H8 2.1374 1.0899 2.1607 3.0334 3.0545 2.4945 1.7537 2.5006 2.5170 3.0705
H9 3.4447 2.1652 1.0885 5.0487 3.7639 3.7639 2.5006 2.5006 1.7603 1.7603
H10 2.7519 2.1704 1.0896 4.5844 3.1260 2.5782 3.0705 2.5170 1.7603 1.7633
H11 2.7519 2.1704 1.0896 4.5844 2.5782 3.1260 2.5170 3.0705 1.7603 1.7633
Maximum atom distance is 5.0487Å 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 110.276 C2 C1 Br4 112.262
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.371 C1 C2 H8 109.371
C2 C1 H5 111.697 C2 C1 H6 111.697
C2 C3 H9 110.756 C2 C3 H10 111.116
C2 C3 H11 111.116 C3 C2 H7 110.319
C3 C2 H8 110.319 Br4 C1 H5 105.813
Br4 C1 H6 105.813 H5 C1 H6 109.220
H7 C2 H8 107.124 H9 C3 H10 107.840
H9 C3 H11 107.840 H10 C3 H11 108.031

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