|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHBrCH3 (i-propyl bromide)
1A' CS
1910171554
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 INChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N
mPW1PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4626 |
-0.9123 |
0.0000 |
|
0.0214 |
0.4621 |
-0.9123 |
| Br2 |
-0.0668 |
1.0170 |
0.0000 |
|
-0.0031 |
-0.0667 |
1.0170 |
| H3 |
1.5531 |
-0.8857 |
0.0000 |
|
0.0720 |
1.5514 |
-0.8857 |
| C4 |
-0.0668 |
-1.5671 |
1.2663 |
|
1.2618 |
-0.1254 |
-1.5671 |
| C5 |
-0.0668 |
-1.5671 |
-1.2663 |
|
-1.2680 |
-0.0080 |
-1.5671 |
| H6 |
-1.1597 |
-1.5298 |
1.2837 |
|
1.2285 |
-1.2179 |
-1.5298 |
| H7 |
0.2493 |
-2.6175 |
1.2886 |
|
1.2988 |
0.1893 |
-2.6175 |
| H8 |
0.3148 |
-1.0674 |
2.1600 |
|
2.1723 |
0.2143 |
-1.0674 |
| H9 |
-1.1597 |
-1.5298 |
-1.2837 |
|
-1.3361 |
-1.0989 |
-1.5298 |
| H10 |
0.2493 |
-2.6175 |
-1.2886 |
|
-1.2757 |
0.3088 |
-2.6175 |
| H11 |
0.3148 |
-1.0674 |
-2.1600 |
|
-2.1431 |
0.4146 |
-1.0674 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0006 |
1.0908 |
1.5207 |
1.5207 |
2.1589 |
2.1480 |
2.1706 |
2.1589 |
2.1480 |
2.1706 |
| Br2 |
2.0006 |
| 2.4989 |
2.8777 |
2.8777 |
3.0543 |
3.8691 |
3.0259 |
3.0543 |
3.8691 |
3.0259 |
| H3 |
1.0908 |
2.4989 |
| 2.1660 |
2.1660 |
3.0695 |
2.5218 |
2.4964 |
3.0695 |
2.5218 |
2.4964 |
| C4 |
1.5207 |
2.8777 |
2.1660 |
| 2.5326 |
1.0937 |
1.0972 |
1.0927 |
2.7746 |
2.7805 |
3.4835 |
| C5 |
1.5207 |
2.8777 |
2.1660 |
2.5326 |
| 2.7746 |
2.7805 |
3.4835 |
1.0937 |
1.0972 |
1.0927 |
| H6 |
2.1589 |
3.0543 |
3.0695 |
1.0937 |
2.7746 |
| 1.7800 |
1.7764 |
2.5674 |
3.1281 |
3.7745 |
| H7 |
2.1480 |
3.8691 |
2.5218 |
1.0972 |
2.7805 |
1.7800 |
| 1.7794 |
3.1281 |
2.5773 |
3.7815 |
| H8 |
2.1706 |
3.0259 |
2.4964 |
1.0927 |
3.4835 |
1.7764 |
1.7794 |
| 3.7745 |
3.7815 |
4.3200 |
| H9 |
2.1589 |
3.0543 |
3.0695 |
2.7746 |
1.0937 |
2.5674 |
3.1281 |
3.7745 |
| 1.7800 |
1.7764 |
| H10 |
2.1480 |
3.8691 |
2.5218 |
2.7805 |
1.0972 |
3.1281 |
2.5773 |
3.7815 |
1.7800 |
| 1.7794 |
| H11 |
2.1706 |
3.0259 |
2.4964 |
3.4835 |
1.0927 |
3.7745 |
3.7815 |
4.3200 |
1.7764 |
1.7794 |
|
Maximum atom distance is 4.3200Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.851 |
|
Br2 |
C1 |
C5 |
108.851 |
|
C4 |
C1 |
C5 |
112.759 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.269 |
|
C1 |
C4 |
H7 |
109.201 |
|
C1 |
C4 |
H8 |
111.262 |
|
C1 |
C5 |
H9 |
110.269 |
|
C1 |
C5 |
H10 |
109.201 |
|
C1 |
C5 |
H11 |
111.262 |
|
Br2 |
C1 |
H3 |
103.947 |
|
H3 |
C1 |
C4 |
111.008 |
|
H3 |
C1 |
C5 |
111.008 |
|
H6 |
C4 |
H7 |
108.673 |
|
H6 |
C4 |
H8 |
108.684 |
|
H7 |
C4 |
H8 |
108.697 |
|
H9 |
C5 |
H10 |
108.673 |
|
H9 |
C5 |
H11 |
108.684 |
|
H10 |
C5 |
H11 |
108.697 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.