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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 |
0.4556 |
-0.9420 |
0.0000 |
|
-0.9621 |
0.0000 |
0.4116 |
| Br2 |
-0.0662 |
1.0308 |
0.0000 |
|
1.0328 |
0.0000 |
-0.0185 |
| H3 |
1.5525 |
-0.8867 |
0.0000 |
|
-0.9575 |
0.0000 |
1.5099 |
| C4 |
-0.0662 |
-1.5833 |
1.2870 |
|
-1.5786 |
1.2870 |
-0.1393 |
| C5 |
-0.0662 |
-1.5833 |
-1.2870 |
|
-1.5786 |
-1.2870 |
-0.1393 |
| H6 |
-1.1660 |
-1.5622 |
1.3220 |
|
-1.5066 |
1.3220 |
-1.2369 |
| H7 |
0.2591 |
-2.6384 |
1.3272 |
|
-2.6476 |
1.3272 |
0.1369 |
| H8 |
0.3195 |
-1.0696 |
2.1787 |
|
-1.0832 |
2.1787 |
0.2697 |
| H9 |
-1.1660 |
-1.5622 |
-1.3220 |
|
-1.5066 |
-1.3220 |
-1.2369 |
| H10 |
0.2591 |
-2.6384 |
-1.3272 |
|
-2.6476 |
-1.3272 |
0.1369 |
| H11 |
0.3195 |
-1.0696 |
-2.1787 |
|
-1.0832 |
-2.1787 |
0.2697 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0407 |
1.0984 |
1.5296 |
1.5296 |
2.1822 |
2.1629 |
2.1867 |
2.1822 |
2.1629 |
2.1867 |
| Br2 |
2.0407 |
| 2.5095 |
2.9138 |
2.9138 |
3.1114 |
3.9154 |
3.0508 |
3.1114 |
3.9154 |
3.0508 |
| H3 |
1.0984 |
2.5095 |
| 2.1822 |
2.1822 |
3.0975 |
2.5501 |
2.5101 |
3.0975 |
2.5501 |
2.5101 |
| C4 |
1.5296 |
2.9138 |
2.1822 |
| 2.5739 |
1.1006 |
1.1048 |
1.0990 |
2.8314 |
2.8378 |
3.5247 |
| C5 |
1.5296 |
2.9138 |
2.1822 |
2.5739 |
| 2.8314 |
2.8378 |
3.5247 |
1.1006 |
1.1048 |
1.0990 |
| H6 |
2.1822 |
3.1114 |
3.0975 |
1.1006 |
2.8314 |
| 1.7859 |
1.7842 |
2.6441 |
3.1950 |
3.8347 |
| H7 |
2.1629 |
3.9154 |
2.5501 |
1.1048 |
2.8378 |
1.7859 |
| 1.7860 |
3.1950 |
2.6545 |
3.8414 |
| H8 |
2.1867 |
3.0508 |
2.5101 |
1.0990 |
3.5247 |
1.7842 |
1.7860 |
| 3.8347 |
3.8414 |
4.3575 |
| H9 |
2.1822 |
3.1114 |
3.0975 |
2.8314 |
1.1006 |
2.6441 |
3.1950 |
3.8347 |
| 1.7859 |
1.7842 |
| H10 |
2.1629 |
3.9154 |
2.5501 |
2.8378 |
1.1048 |
3.1950 |
2.6545 |
3.8414 |
1.7859 |
| 1.7860 |
| H11 |
2.1867 |
3.0508 |
2.5101 |
3.5247 |
1.0990 |
3.8347 |
3.8414 |
4.3575 |
1.7842 |
1.7860 |
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Maximum atom distance is 4.3575Å
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 |
114.566 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.076 |
|
C1 |
C4 |
H7 |
109.307 |
|
C1 |
C4 |
H8 |
111.531 |
|
C1 |
C5 |
H9 |
111.076 |
|
C1 |
C5 |
H10 |
109.307 |
|
C1 |
C5 |
H11 |
111.531 |
|
Br2 |
C1 |
H3 |
101.930 |
|
H3 |
C1 |
C4 |
111.209 |
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H3 |
C1 |
C5 |
111.209 |
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H6 |
C4 |
H7 |
108.146 |
|
H6 |
C4 |
H8 |
108.410 |
|
H7 |
C4 |
H8 |
108.271 |
|
H9 |
C5 |
H10 |
108.146 |
|
H9 |
C5 |
H11 |
108.410 |
|
H10 |
C5 |
H11 |
108.271 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.