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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9065 |
-0.4220 |
0.0000 |
|
-0.0440 |
-0.9055 |
-0.4220 |
| Br2 |
-0.6727 |
0.7473 |
0.0000 |
|
0.0326 |
0.6719 |
0.7473 |
| H3 |
1.7535 |
0.2807 |
0.0000 |
|
-0.0851 |
-1.7514 |
0.2807 |
| C4 |
0.9065 |
-1.2552 |
1.2751 |
|
1.2295 |
-0.9673 |
-1.2552 |
| C5 |
0.9065 |
-1.2552 |
-1.2751 |
|
-1.3175 |
-0.8436 |
-1.2552 |
| H6 |
0.0266 |
-1.9171 |
1.3097 |
|
1.3068 |
-0.0901 |
-1.9171 |
| H7 |
1.8135 |
-1.8849 |
1.3043 |
|
1.2147 |
-1.8746 |
-1.8849 |
| H8 |
0.8960 |
-0.6187 |
2.1719 |
|
2.1258 |
-1.0003 |
-0.6187 |
| H9 |
0.0266 |
-1.9171 |
-1.3097 |
|
-1.3094 |
0.0370 |
-1.9171 |
| H10 |
1.8135 |
-1.8849 |
-1.3043 |
|
-1.3907 |
-1.7480 |
-1.8849 |
| H11 |
0.8960 |
-0.6187 |
-2.1719 |
|
-2.2128 |
-0.7895 |
-0.6187 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9650 |
1.1005 |
1.5231 |
1.5231 |
2.1736 |
2.1595 |
2.1808 |
2.1736 |
2.1595 |
2.1808 |
| Br2 |
1.9650 |
| 2.4706 |
2.8512 |
2.8512 |
3.0501 |
3.8484 |
3.0073 |
3.0501 |
3.8484 |
3.0073 |
| H3 |
1.1005 |
2.4706 |
| 2.1684 |
2.1684 |
3.0867 |
2.5287 |
2.5023 |
3.0867 |
2.5287 |
2.5023 |
| C4 |
1.5231 |
2.8512 |
2.1684 |
| 2.5501 |
1.1016 |
1.1045 |
1.0998 |
2.8095 |
2.8057 |
3.5052 |
| C5 |
1.5231 |
2.8512 |
2.1684 |
2.5501 |
| 2.8095 |
2.8057 |
3.5052 |
1.1016 |
1.1045 |
1.0998 |
| H6 |
2.1736 |
3.0501 |
3.0867 |
1.1016 |
2.8095 |
| 1.7872 |
1.7847 |
2.6193 |
3.1665 |
3.8161 |
| H7 |
2.1595 |
3.8484 |
2.5287 |
1.1045 |
2.8057 |
1.7872 |
| 1.7882 |
3.1665 |
2.6085 |
3.8116 |
| H8 |
2.1808 |
3.0073 |
2.5023 |
1.0998 |
3.5052 |
1.7847 |
1.7882 |
| 3.8161 |
3.8116 |
4.3438 |
| H9 |
2.1736 |
3.0501 |
3.0867 |
2.8095 |
1.1016 |
2.6193 |
3.1665 |
3.8161 |
| 1.7872 |
1.7847 |
| H10 |
2.1595 |
3.8484 |
2.5287 |
2.8057 |
1.1045 |
3.1665 |
2.6085 |
3.8116 |
1.7872 |
| 1.7882 |
| H11 |
2.1808 |
3.0073 |
2.5023 |
3.5052 |
1.0998 |
3.8161 |
3.8116 |
4.3438 |
1.7847 |
1.7882 |
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Maximum atom distance is 4.3438Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.997 |
|
Br2 |
C1 |
C5 |
108.997 |
|
C4 |
C1 |
C5 |
113.674 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.791 |
|
C1 |
C4 |
H7 |
109.511 |
|
C1 |
C4 |
H8 |
111.473 |
|
C1 |
C5 |
H9 |
110.791 |
|
C1 |
C5 |
H10 |
109.511 |
|
C1 |
C5 |
H11 |
111.473 |
|
Br2 |
C1 |
H3 |
103.801 |
|
H3 |
C1 |
C4 |
110.443 |
|
H3 |
C1 |
C5 |
110.443 |
|
H6 |
C4 |
H7 |
108.212 |
|
H6 |
C4 |
H8 |
108.326 |
|
H7 |
C4 |
H8 |
108.436 |
|
H9 |
C5 |
H10 |
108.212 |
|
H9 |
C5 |
H11 |
108.326 |
|
H10 |
C5 |
H11 |
108.436 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.