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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
mPW1PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8211 |
0.0000 |
|
-0.5470 |
-0.6124 |
0.0000 |
C2 |
1.5032 |
0.6282 |
0.0000 |
|
-1.5396 |
0.5328 |
0.0000 |
C3 |
2.2388 |
1.9646 |
0.0000 |
|
-2.9785 |
0.0261 |
0.0000 |
Br4 |
-0.9327 |
-0.8632 |
0.0000 |
|
1.2706 |
0.0225 |
0.0000 |
H5 |
-0.3383 |
1.3608 |
0.8852 |
|
-0.6541 |
-1.2403 |
0.8852 |
H6 |
-0.3383 |
1.3608 |
-0.8852 |
|
-0.6541 |
-1.2403 |
-0.8852 |
H7 |
1.7879 |
0.0387 |
0.8767 |
|
-1.3593 |
1.1621 |
0.8767 |
H8 |
1.7879 |
0.0387 |
-0.8767 |
|
-1.3593 |
1.1621 |
-0.8767 |
H9 |
3.3203 |
1.8113 |
0.0000 |
|
-3.6830 |
0.8608 |
0.0000 |
H10 |
1.9871 |
2.5586 |
-0.8834 |
|
-3.1864 |
-0.5846 |
-0.8834 |
H11 |
1.9871 |
2.5586 |
0.8834 |
|
-3.1864 |
-0.5846 |
0.8834 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5155 |
2.5139 |
1.9253 |
1.0905 |
1.0905 |
2.1395 |
2.1395 |
3.4648 |
2.7835 |
2.7835 |
C2 |
1.5155 |
|
1.5255 |
2.8562 |
2.1705 |
2.1705 |
1.0941 |
1.0941 |
2.1684 |
2.1774 |
2.1774 |
C3 |
2.5139 |
1.5255 |
| 4.2491 |
2.7910 |
2.7910 |
2.1635 |
2.1635 |
1.0923 |
1.0939 |
1.0939 |
Br4 |
1.9253 |
2.8562 |
4.2491 |
| 2.4663 |
2.4663 |
2.9973 |
2.9973 |
5.0241 |
4.5842 |
4.5842 |
H5 |
1.0905 |
2.1705 |
2.7910 |
2.4663 |
| 1.7703 |
2.5037 |
3.0615 |
3.7911 |
3.1576 |
2.6158 |
H6 |
1.0905 |
2.1705 |
2.7910 |
2.4663 |
1.7703 |
| 3.0615 |
2.5037 |
3.7911 |
2.6158 |
3.1576 |
H7 |
2.1395 |
1.0941 |
2.1635 |
2.9973 |
2.5037 |
3.0615 |
| 1.7533 |
2.5018 |
3.0801 |
2.5277 |
H8 |
2.1395 |
1.0941 |
2.1635 |
2.9973 |
3.0615 |
2.5037 |
1.7533 |
| 2.5018 |
2.5277 |
3.0801 |
H9 |
3.4648 |
2.1684 |
1.0923 |
5.0241 |
3.7911 |
3.7911 |
2.5018 |
2.5018 |
| 1.7653 |
1.7653 |
H10 |
2.7835 |
2.1774 |
1.0939 |
4.5842 |
3.1576 |
2.6158 |
3.0801 |
2.5277 |
1.7653 |
| 1.7669 |
H11 |
2.7835 |
2.1774 |
1.0939 |
4.5842 |
2.6158 |
3.1576 |
2.5277 |
3.0801 |
1.7653 |
1.7669 |
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Maximum atom distance is 5.0241Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
111.516 |
|
C2 |
C1 |
Br4 |
111.661 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.070 |
|
C1 |
C2 |
H8 |
109.070 |
C2 |
C1 |
H5 |
111.759 |
|
C2 |
C1 |
H6 |
111.759 |
C2 |
C3 |
H9 |
110.765 |
|
C2 |
C3 |
H10 |
111.392 |
C2 |
C3 |
H11 |
111.392 |
|
C3 |
C2 |
H7 |
110.270 |
C3 |
C2 |
H8 |
110.270 |
|
Br4 |
C1 |
H5 |
106.416 |
Br4 |
C1 |
H6 |
106.416 |
|
H5 |
C1 |
H6 |
108.529 |
H7 |
C2 |
H8 |
106.504 |
|
H9 |
C3 |
H10 |
107.698 |
H9 |
C3 |
H11 |
107.698 |
|
H10 |
C3 |
H11 |
107.722 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.