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

QCISD/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8354 0.0000   -0.5447 -0.6334 0.0000
C2 1.5141 0.6596 0.0000   -1.5781 0.4871 0.0000
C3 2.2268 2.0184 0.0000   -3.0044 -0.0786 0.0000
Br4 -0.9317 -0.8876 0.0000   1.2852 0.0655 0.0000
H5 -0.3415 1.3672 0.8907   -0.6324 -1.2593 0.8907
H6 -0.3415 1.3672 -0.8907   -0.6324 -1.2593 -0.8907
H7 1.8094 0.0790 0.8816   -1.4234 1.1198 0.8816
H8 1.8094 0.0790 -0.8816   -1.4234 1.1198 -0.8816
H9 3.3141 1.8850 0.0000   -3.7419 0.7315 0.0000
H10 1.9576 2.6039 -0.8875   -3.1821 -0.6980 -0.8875
H11 1.9576 2.6039 0.8875   -3.1821 -0.6980 0.8875
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5243 2.5216 1.9588 1.0921 1.0921 2.1502 2.1502 3.4763 2.7835 2.7835
C2 1.5243 1.5344 2.8942 2.1766 2.1766 1.0962 1.0962 2.1775 2.1828 2.1828
C3 2.5216 1.5344 4.2920 2.7953 2.7953 2.1710 2.1710 1.0955 1.0968 1.0968
Br4 1.9588 2.8942 4.2920 2.4951 2.4951 3.0373 3.0373 5.0710 4.6181 4.6181
H5 1.0921 2.1766 2.7953 2.4951 1.7814 2.5072 3.0703 3.7981 3.1588 2.6107
H6 1.0921 2.1766 2.7953 2.4951 1.7814 3.0703 2.5072 3.7981 2.6107 3.1588
H7 2.1502 1.0962 2.1710 3.0373 2.5072 3.0703 1.7632 2.5106 3.0866 2.5293
H8 2.1502 1.0962 2.1710 3.0373 3.0703 2.5072 1.7632 2.5106 2.5293 3.0866
H9 3.4763 2.1775 1.0955 5.0710 3.7981 3.7981 2.5106 2.5106 1.7733 1.7733
H10 2.7835 2.1828 1.0968 4.6181 3.1588 2.6107 3.0866 2.5293 1.7733 1.7751
H11 2.7835 2.1828 1.0968 4.6181 2.6107 3.1588 2.5293 3.0866 1.7733 1.7751
Maximum atom distance is 5.0710Å 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 111.052 C2 C1 Br4 111.779
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.186 C1 C2 H8 109.186
C2 C1 H5 111.518 C2 C1 H6 111.518
C2 C3 H9 110.678 C2 C3 H10 111.023
C2 C3 H11 111.023 C3 C2 H7 110.120
C3 C2 H8 110.120 Br4 C1 H5 106.232
Br4 C1 H6 106.232 H5 C1 H6 109.287
H7 C2 H8 107.083 H9 C3 H10 107.977
H9 C3 H11 107.977 H10 C3 H11 108.037

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