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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4619 |
-0.9615 |
0.0000 |
|
-0.9819 |
0.0000 |
0.4168 |
| Br2 |
-0.0670 |
1.0445 |
0.0000 |
|
1.0465 |
0.0000 |
-0.0184 |
| H3 |
1.5541 |
-0.8977 |
0.0000 |
|
-0.9689 |
0.0000 |
1.5107 |
| C4 |
-0.0670 |
-1.6030 |
1.2932 |
|
-1.5982 |
1.2932 |
-0.1414 |
| C5 |
-0.0670 |
-1.6030 |
-1.2932 |
|
-1.5982 |
-1.2932 |
-0.1414 |
| H6 |
-1.1625 |
-1.5767 |
1.3261 |
|
-1.5209 |
1.3261 |
-1.2345 |
| H7 |
0.2542 |
-2.6560 |
1.3284 |
|
-2.6649 |
1.3284 |
0.1305 |
| H8 |
0.3204 |
-1.0944 |
2.1819 |
|
-1.1081 |
2.1819 |
0.2693 |
| H9 |
-1.1625 |
-1.5767 |
-1.3261 |
|
-1.5209 |
-1.3261 |
-1.2345 |
| H10 |
0.2542 |
-2.6560 |
-1.3284 |
|
-2.6649 |
-1.3284 |
0.1305 |
| H11 |
0.3204 |
-1.0944 |
-2.1819 |
|
-1.1081 |
-2.1819 |
0.2693 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0745 |
1.0940 |
1.5374 |
1.5374 |
2.1853 |
2.1632 |
2.1905 |
2.1853 |
2.1632 |
2.1905 |
| Br2 |
2.0745 |
| 2.5298 |
2.9464 |
2.9464 |
3.1351 |
3.9448 |
3.0798 |
3.1351 |
3.9448 |
3.0798 |
| H3 |
1.0940 |
2.5298 |
| 2.1904 |
2.1904 |
3.0982 |
2.5585 |
2.5142 |
3.0982 |
2.5585 |
2.5142 |
| C4 |
1.5374 |
2.9464 |
2.1904 |
| 2.5863 |
1.0963 |
1.1014 |
1.0948 |
2.8392 |
2.8434 |
3.5334 |
| C5 |
1.5374 |
2.9464 |
2.1904 |
2.5863 |
| 2.8392 |
2.8434 |
3.5334 |
1.0963 |
1.1014 |
1.0948 |
| H6 |
2.1853 |
3.1351 |
3.0982 |
1.0963 |
2.8392 |
| 1.7810 |
1.7788 |
2.6521 |
3.1966 |
3.8389 |
| H7 |
2.1632 |
3.9448 |
2.5585 |
1.1014 |
2.8434 |
1.7810 |
| 1.7808 |
3.1966 |
2.6569 |
3.8425 |
| H8 |
2.1905 |
3.0798 |
2.5142 |
1.0948 |
3.5334 |
1.7788 |
1.7808 |
| 3.8389 |
3.8425 |
4.3637 |
| H9 |
2.1853 |
3.1351 |
3.0982 |
2.8392 |
1.0963 |
2.6521 |
3.1966 |
3.8389 |
| 1.7810 |
1.7788 |
| H10 |
2.1632 |
3.9448 |
2.5585 |
2.8434 |
1.1014 |
3.1966 |
2.6569 |
3.8425 |
1.7810 |
| 1.7808 |
| H11 |
2.1905 |
3.0798 |
2.5142 |
3.5334 |
1.0948 |
3.8389 |
3.8425 |
4.3637 |
1.7788 |
1.7808 |
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Maximum atom distance is 4.3637Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.408 |
|
Br2 |
C1 |
C5 |
108.408 |
|
C4 |
C1 |
C5 |
114.519 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.039 |
|
C1 |
C4 |
H7 |
108.997 |
|
C1 |
C4 |
H8 |
111.539 |
|
C1 |
C5 |
H9 |
111.039 |
|
C1 |
C5 |
H10 |
108.997 |
|
C1 |
C5 |
H11 |
111.539 |
|
Br2 |
C1 |
H3 |
101.430 |
|
H3 |
C1 |
C4 |
111.579 |
|
H3 |
C1 |
C5 |
111.579 |
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H6 |
C4 |
H7 |
108.269 |
|
H6 |
C4 |
H8 |
108.549 |
|
H7 |
C4 |
H8 |
108.356 |
|
H9 |
C5 |
H10 |
108.269 |
|
H9 |
C5 |
H11 |
108.549 |
|
H10 |
C5 |
H11 |
108.356 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.