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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

MP2/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8291 0.0000   -0.5354 -0.6330 0.0000
C2 1.5096 0.6547 0.0000   -1.5754 0.4750 0.0000
C3 2.2146 2.0131 0.0000   -2.9909 -0.1069 0.0000
Br4 -0.9275 -0.8838 0.0000   1.2790 0.0758 0.0000
H5 -0.3386 1.3628 0.8897   -0.6215 -1.2592 0.8897
H6 -0.3386 1.3628 -0.8897   -0.6215 -1.2592 -0.8897
H7 1.8048 0.0754 0.8804   -1.4267 1.1079 0.8804
H8 1.8048 0.0754 -0.8804   -1.4267 1.1079 -0.8804
H9 3.3004 1.8856 0.0000   -3.7376 0.6916 0.0000
H10 1.9428 2.5955 -0.8858   -3.1595 -0.7270 -0.8858
H11 1.9428 2.5955 0.8858   -3.1595 -0.7270 0.8858
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5197 2.5112 1.9479 1.0914 1.0914 2.1449 2.1449 3.4654 2.7712 2.7712
C2 1.5197 1.5304 2.8821 2.1701 2.1701 1.0944 1.0944 2.1730 2.1769 2.1769
C3 2.5112 1.5304 4.2737 2.7809 2.7809 2.1674 2.1674 1.0933 1.0944 1.0944
Br4 1.9479 2.8821 4.2737 2.4872 2.4872 3.0267 3.0267 5.0542 4.5966 4.5966
H5 1.0914 2.1701 2.7809 2.4872 1.7795 2.5004 3.0635 3.7825 3.1428 2.5932
H6 1.0914 2.1701 2.7809 2.4872 1.7795 3.0635 2.5004 3.7825 2.5932 3.1428
H7 2.1449 1.0944 2.1674 3.0267 2.5004 3.0635 1.7608 2.5077 3.0804 2.5238
H8 2.1449 1.0944 2.1674 3.0267 3.0635 2.5004 1.7608 2.5077 2.5238 3.0804
H9 3.4654 2.1730 1.0933 5.0542 3.7825 3.7825 2.5077 2.5077 1.7696 1.7696
H10 2.7712 2.1769 1.0944 4.5966 3.1428 2.5932 3.0804 2.5238 1.7696 1.7716
H11 2.7712 2.1769 1.0944 4.5966 2.5932 3.1428 2.5238 3.0804 1.7696 1.7716
Maximum atom distance is 5.0542Å 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 110.837 C2 C1 Br4 111.843
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.189 C1 C2 H8 109.189
C2 C1 H5 111.368 C2 C1 H6 111.368
C2 C3 H9 110.734 C2 C3 H10 110.976
C2 C3 H11 110.976 C3 C2 H7 110.215
C3 C2 H8 110.215 Br4 C1 H5 106.398
Br4 C1 H6 106.398 H5 C1 H6 109.217
H7 C2 H8 107.111 H9 C3 H10 107.978
H9 C3 H11 107.978 H10 C3 H11 108.075

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