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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9203 |
-0.4447 |
0.0000 |
|
-0.9383 |
0.0000 |
0.4054 |
| Br2 |
-0.6830 |
0.7611 |
0.0000 |
|
1.0225 |
0.0000 |
-0.0189 |
| H3 |
1.7607 |
0.2767 |
0.0000 |
|
-0.9422 |
0.0000 |
1.5129 |
| C4 |
0.9203 |
-1.2735 |
1.2758 |
|
-1.5652 |
1.2758 |
-0.1367 |
| C5 |
0.9203 |
-1.2735 |
-1.2758 |
|
-1.5652 |
-1.2758 |
-0.1367 |
| H6 |
0.0415 |
-1.9481 |
1.3126 |
|
-1.5008 |
1.3126 |
-1.2427 |
| H7 |
1.8379 |
-1.9006 |
1.3033 |
|
-2.6397 |
1.3033 |
0.1474 |
| H8 |
0.9100 |
-0.6349 |
2.1792 |
|
-1.0754 |
2.1792 |
0.2731 |
| H9 |
0.0415 |
-1.9481 |
-1.3126 |
|
-1.5008 |
-1.3126 |
-1.2427 |
| H10 |
1.8379 |
-1.9006 |
-1.3033 |
|
-2.6397 |
-1.3033 |
0.1474 |
| H11 |
0.9100 |
-0.6349 |
-2.1792 |
|
-1.0754 |
-2.1792 |
0.2731 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0061 |
1.1076 |
1.5213 |
1.5213 |
2.1807 |
2.1587 |
2.1875 |
2.1807 |
2.1587 |
2.1875 |
| Br2 |
2.0061 |
| 2.4912 |
2.8875 |
2.8875 |
3.0964 |
3.8907 |
3.0390 |
3.0964 |
3.8907 |
3.0390 |
| H3 |
1.1076 |
2.4912 |
| 2.1765 |
2.1765 |
3.1030 |
2.5387 |
2.5107 |
3.1030 |
2.5387 |
2.5107 |
| C4 |
1.5213 |
2.8875 |
2.1765 |
| 2.5515 |
1.1085 |
1.1117 |
1.1064 |
2.8155 |
2.8083 |
3.5135 |
| C5 |
1.5213 |
2.8875 |
2.1765 |
2.5515 |
| 2.8155 |
2.8083 |
3.5135 |
1.1085 |
1.1117 |
1.1064 |
| H6 |
2.1807 |
3.0964 |
3.1030 |
1.1085 |
2.8155 |
| 1.7971 |
1.7972 |
2.6252 |
3.1737 |
3.8303 |
| H7 |
2.1587 |
3.8907 |
2.5387 |
1.1117 |
2.8083 |
1.7971 |
| 1.7972 |
3.1737 |
2.6066 |
3.8198 |
| H8 |
2.1875 |
3.0390 |
2.5107 |
1.1064 |
3.5135 |
1.7972 |
1.7972 |
| 3.8303 |
3.8198 |
4.3584 |
| H9 |
2.1807 |
3.0964 |
3.1030 |
2.8155 |
1.1085 |
2.6252 |
3.1737 |
3.8303 |
| 1.7971 |
1.7972 |
| H10 |
2.1587 |
3.8907 |
2.5387 |
2.8083 |
1.1117 |
3.1737 |
2.6066 |
3.8198 |
1.7971 |
| 1.7972 |
| H11 |
2.1875 |
3.0390 |
2.5107 |
3.5135 |
1.1064 |
3.8303 |
3.8198 |
4.3584 |
1.7972 |
1.7972 |
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Maximum atom distance is 4.3584Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
109.114 |
|
Br2 |
C1 |
C5 |
109.114 |
|
C4 |
C1 |
C5 |
113.982 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.064 |
|
C1 |
C4 |
H7 |
109.151 |
|
C1 |
C4 |
H8 |
111.738 |
|
C1 |
C5 |
H9 |
111.064 |
|
C1 |
C5 |
H10 |
109.151 |
|
C1 |
C5 |
H11 |
111.738 |
|
Br2 |
C1 |
H3 |
102.410 |
|
H3 |
C1 |
C4 |
110.783 |
|
H3 |
C1 |
C5 |
110.783 |
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H6 |
C4 |
H7 |
108.073 |
|
H6 |
C4 |
H8 |
108.466 |
|
H7 |
C4 |
H8 |
108.241 |
|
H9 |
C5 |
H10 |
108.073 |
|
H9 |
C5 |
H11 |
108.466 |
|
H10 |
C5 |
H11 |
108.241 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.