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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
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4686 |
-0.9221 |
0.0000 |
|
-0.0221 |
-0.4681 |
-0.9221 |
| Br2 |
-0.0672 |
1.0181 |
0.0000 |
|
0.0032 |
0.0671 |
1.0181 |
| H3 |
1.5631 |
-0.8766 |
0.0000 |
|
-0.0737 |
-1.5614 |
-0.8766 |
| C4 |
-0.0672 |
-1.5657 |
1.2712 |
|
1.2729 |
0.0072 |
-1.5657 |
| C5 |
-0.0672 |
-1.5657 |
-1.2712 |
|
-1.2666 |
0.1271 |
-1.5657 |
| H6 |
-1.1640 |
-1.5239 |
1.2889 |
|
1.3423 |
1.1020 |
-1.5239 |
| H7 |
0.2406 |
-2.6231 |
1.2975 |
|
1.2847 |
-0.3015 |
-2.6231 |
| H8 |
0.3156 |
-1.0708 |
2.1715 |
|
2.1542 |
-0.4176 |
-1.0708 |
| H9 |
-1.1640 |
-1.5239 |
-1.2889 |
|
-1.2326 |
1.2235 |
-1.5239 |
| H10 |
0.2406 |
-2.6231 |
-1.2975 |
|
-1.3074 |
-0.1792 |
-2.6231 |
| H11 |
0.3156 |
-1.0708 |
-2.1715 |
|
-2.1839 |
-0.2128 |
-1.0708 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0128 |
1.0954 |
1.5222 |
1.5222 |
2.1654 |
2.1515 |
2.1819 |
2.1654 |
2.1515 |
2.1819 |
| Br2 |
2.0128 |
| 2.4995 |
2.8795 |
2.8795 |
3.0538 |
3.8777 |
3.0373 |
3.0538 |
3.8777 |
3.0373 |
| H3 |
1.0954 |
2.4995 |
| 2.1791 |
2.1791 |
3.0850 |
2.5461 |
2.5119 |
3.0850 |
2.5461 |
2.5119 |
| C4 |
1.5222 |
2.8795 |
2.1791 |
| 2.5424 |
1.0978 |
1.1016 |
1.0963 |
2.7854 |
2.7948 |
3.4990 |
| C5 |
1.5222 |
2.8795 |
2.1791 |
2.5424 |
| 2.7854 |
2.7948 |
3.4990 |
1.0978 |
1.1016 |
1.0963 |
| H6 |
2.1654 |
3.0538 |
3.0850 |
1.0978 |
2.7854 |
| 1.7836 |
1.7814 |
2.5778 |
3.1417 |
3.7906 |
| H7 |
2.1515 |
3.8777 |
2.5461 |
1.1016 |
2.7948 |
1.7836 |
| 1.7830 |
3.1417 |
2.5949 |
3.8011 |
| H8 |
2.1819 |
3.0373 |
2.5119 |
1.0963 |
3.4990 |
1.7814 |
1.7830 |
| 3.7906 |
3.8011 |
4.3430 |
| H9 |
2.1654 |
3.0538 |
3.0850 |
2.7854 |
1.0978 |
2.5778 |
3.1417 |
3.7906 |
| 1.7836 |
1.7814 |
| H10 |
2.1515 |
3.8777 |
2.5461 |
2.7948 |
1.1016 |
3.1417 |
2.5949 |
3.8011 |
1.7836 |
| 1.7830 |
| H11 |
2.1819 |
3.0373 |
2.5119 |
3.4990 |
1.0963 |
3.7906 |
3.8011 |
4.3430 |
1.7814 |
1.7830 |
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Maximum atom distance is 4.3430Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.549 |
|
Br2 |
C1 |
C5 |
108.549 |
|
C4 |
C1 |
C5 |
113.020 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.549 |
|
C1 |
C4 |
H7 |
109.124 |
|
C1 |
C4 |
H8 |
111.649 |
|
C1 |
C5 |
H9 |
110.549 |
|
C1 |
C5 |
H10 |
109.124 |
|
C1 |
C5 |
H11 |
111.649 |
|
Br2 |
C1 |
H3 |
103.561 |
|
H3 |
C1 |
C4 |
111.328 |
|
H3 |
C1 |
C5 |
111.328 |
|
H6 |
C4 |
H7 |
108.421 |
|
H6 |
C4 |
H8 |
108.558 |
|
H7 |
C4 |
H8 |
108.461 |
|
H9 |
C5 |
H10 |
108.421 |
|
H9 |
C5 |
H11 |
108.558 |
|
H10 |
C5 |
H11 |
108.461 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.