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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 CH3CHBrCH3 (i-propyl bromide)
1A' CS
1910171554
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 INChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N
BLYP/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4517 |
-0.9333 |
0.0000 |
|
-0.9532 |
0.0000 |
0.4080 |
Br2 |
-0.0658 |
1.0340 |
0.0000 |
|
1.0360 |
0.0000 |
-0.0179 |
H3 |
1.5500 |
-0.8983 |
0.0000 |
|
-0.9691 |
0.0000 |
1.5067 |
C4 |
-0.0658 |
-1.5910 |
1.2868 |
|
-1.5862 |
1.2868 |
-0.1393 |
C5 |
-0.0658 |
-1.5910 |
-1.2868 |
|
-1.5862 |
-1.2868 |
-0.1393 |
H6 |
-1.1664 |
-1.5689 |
1.3265 |
|
-1.5132 |
1.3265 |
-1.2377 |
H7 |
0.2593 |
-2.6469 |
1.3171 |
|
-2.6560 |
1.3171 |
0.1366 |
H8 |
0.3226 |
-1.0852 |
2.1834 |
|
-1.0990 |
2.1834 |
0.2721 |
H9 |
-1.1664 |
-1.5689 |
-1.3265 |
|
-1.5132 |
-1.3265 |
-1.2377 |
H10 |
0.2593 |
-2.6469 |
-1.3171 |
|
-2.6560 |
-1.3171 |
0.1366 |
H11 |
0.3226 |
-1.0852 |
-2.1834 |
|
-1.0990 |
-2.1834 |
0.2721 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
| 2.0342 |
1.0988 |
1.5350 |
1.5350 |
2.1867 |
2.1698 |
2.1925 |
2.1867 |
2.1698 |
2.1925 |
Br2 |
2.0342 |
| 2.5188 |
2.9235 |
2.9235 |
3.1219 |
3.9230 |
3.0675 |
3.1219 |
3.9230 |
3.0675 |
H3 |
1.0988 |
2.5188 |
| 2.1786 |
2.1786 |
3.0964 |
2.5413 |
2.5117 |
3.0964 |
2.5413 |
2.5117 |
C4 |
1.5350 |
2.9235 |
2.1786 |
| 2.5735 |
1.1015 |
1.1052 |
1.1003 |
2.8356 |
2.8285 |
3.5283 |
C5 |
1.5350 |
2.9235 |
2.1786 |
2.5735 |
| 2.8356 |
2.8285 |
3.5283 |
1.1015 |
1.1052 |
1.1003 |
H6 |
2.1867 |
3.1219 |
3.0964 |
1.1015 |
2.8356 |
| 1.7874 |
1.7848 |
2.6530 |
3.1911 |
3.8433 |
H7 |
2.1698 |
3.9230 |
2.5413 |
1.1052 |
2.8285 |
1.7874 |
| 1.7870 |
3.1911 |
2.6342 |
3.8336 |
H8 |
2.1925 |
3.0675 |
2.5117 |
1.1003 |
3.5283 |
1.7848 |
1.7870 |
| 3.8433 |
3.8336 |
4.3669 |
H9 |
2.1867 |
3.1219 |
3.0964 |
2.8356 |
1.1015 |
2.6530 |
3.1911 |
3.8433 |
| 1.7874 |
1.7848 |
H10 |
2.1698 |
3.9230 |
2.5413 |
2.8285 |
1.1052 |
3.1911 |
2.6342 |
3.8336 |
1.7874 |
| 1.7870 |
H11 |
2.1925 |
3.0675 |
2.5117 |
3.5283 |
1.1003 |
3.8433 |
3.8336 |
4.3669 |
1.7848 |
1.7870 |
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Maximum atom distance is 4.3669Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
C4 |
109.186 |
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Br2 |
C1 |
C5 |
109.186 |
C4 |
C1 |
C5 |
113.921 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
H6 |
111.007 |
|
C1 |
C4 |
H7 |
109.463 |
C1 |
C4 |
H8 |
111.542 |
|
C1 |
C5 |
H9 |
111.007 |
C1 |
C5 |
H10 |
109.463 |
|
C1 |
C5 |
H11 |
111.542 |
Br2 |
C1 |
H3 |
102.913 |
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H3 |
C1 |
C4 |
110.524 |
H3 |
C1 |
C5 |
110.524 |
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H6 |
C4 |
H7 |
108.185 |
H6 |
C4 |
H8 |
108.303 |
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H7 |
C4 |
H8 |
108.240 |
H9 |
C5 |
H10 |
108.185 |
|
H9 |
C5 |
H11 |
108.303 |
H10 |
C5 |
H11 |
108.240 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.