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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9102 |
-0.4315 |
0.0000 |
|
-0.0431 |
-0.9091 |
-0.4315 |
| Br2 |
-0.6755 |
0.7579 |
0.0000 |
|
0.0320 |
0.6748 |
0.7579 |
| H3 |
1.7626 |
0.2680 |
0.0000 |
|
-0.0834 |
-1.7606 |
0.2680 |
| C4 |
0.9102 |
-1.2719 |
1.2753 |
|
1.2308 |
-0.9695 |
-1.2719 |
| C5 |
0.9102 |
-1.2719 |
-1.2753 |
|
-1.3170 |
-0.8488 |
-1.2719 |
| H6 |
0.0229 |
-1.9288 |
1.3081 |
|
1.3056 |
-0.0848 |
-1.9288 |
| H7 |
1.8170 |
-1.9065 |
1.2938 |
|
1.2063 |
-1.8762 |
-1.9065 |
| H8 |
0.9088 |
-0.6354 |
2.1759 |
|
2.1304 |
-1.0107 |
-0.6354 |
| H9 |
0.0229 |
-1.9288 |
-1.3081 |
|
-1.3078 |
0.0390 |
-1.9288 |
| H10 |
1.8170 |
-1.9065 |
-1.2938 |
|
-1.3783 |
-1.7538 |
-1.9065 |
| H11 |
0.9088 |
-0.6354 |
-2.1759 |
|
-2.2164 |
-0.8048 |
-0.6354 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9822 |
1.1027 |
1.5273 |
1.5273 |
2.1772 |
2.1614 |
2.1854 |
2.1772 |
2.1614 |
2.1854 |
| Br2 |
1.9822 |
| 2.4868 |
2.8741 |
2.8741 |
3.0687 |
3.8711 |
3.0308 |
3.0687 |
3.8711 |
3.0308 |
| H3 |
1.1027 |
2.4868 |
| 2.1735 |
2.1735 |
3.0925 |
2.5308 |
2.5059 |
3.0925 |
2.5308 |
2.5059 |
| C4 |
1.5273 |
2.8741 |
2.1735 |
| 2.5507 |
1.1045 |
1.1070 |
1.1027 |
2.8095 |
2.7974 |
3.5094 |
| C5 |
1.5273 |
2.8741 |
2.1735 |
2.5507 |
| 2.8095 |
2.7974 |
3.5094 |
1.1045 |
1.1070 |
1.1027 |
| H6 |
2.1772 |
3.0687 |
3.0925 |
1.1045 |
2.8095 |
| 1.7943 |
1.7918 |
2.6163 |
3.1606 |
3.8204 |
| H7 |
2.1614 |
3.8711 |
2.5308 |
1.1070 |
2.7974 |
1.7943 |
| 1.7940 |
3.1606 |
2.5875 |
3.8051 |
| H8 |
2.1854 |
3.0308 |
2.5059 |
1.1027 |
3.5094 |
1.7918 |
1.7940 |
| 3.8204 |
3.8051 |
4.3517 |
| H9 |
2.1772 |
3.0687 |
3.0925 |
2.8095 |
1.1045 |
2.6163 |
3.1606 |
3.8204 |
| 1.7943 |
1.7918 |
| H10 |
2.1614 |
3.8711 |
2.5308 |
2.7974 |
1.1070 |
3.1606 |
2.5875 |
3.8051 |
1.7943 |
| 1.7940 |
| H11 |
2.1854 |
3.0308 |
2.5059 |
3.5094 |
1.1027 |
3.8204 |
3.8051 |
4.3517 |
1.7918 |
1.7940 |
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Maximum atom distance is 4.3517Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
109.278 |
|
Br2 |
C1 |
C5 |
109.278 |
|
C4 |
C1 |
C5 |
113.238 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.614 |
|
C1 |
C4 |
H7 |
109.227 |
|
C1 |
C4 |
H8 |
111.370 |
|
C1 |
C5 |
H9 |
110.614 |
|
C1 |
C5 |
H10 |
109.227 |
|
C1 |
C5 |
H11 |
111.370 |
|
Br2 |
C1 |
H3 |
103.753 |
|
H3 |
C1 |
C4 |
110.428 |
|
H3 |
C1 |
C5 |
110.428 |
|
H6 |
C4 |
H7 |
108.458 |
|
H6 |
C4 |
H8 |
108.543 |
|
H7 |
C4 |
H8 |
108.558 |
|
H9 |
C5 |
H10 |
108.458 |
|
H9 |
C5 |
H11 |
108.543 |
|
H10 |
C5 |
H11 |
108.558 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.