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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
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9053 |
-0.4400 |
0.0000 |
|
-0.5893 |
-0.6872 |
-0.4400 |
| Br2 |
-0.6719 |
0.7578 |
0.0000 |
|
0.4374 |
0.5100 |
0.7578 |
| H3 |
1.7322 |
0.2505 |
0.0000 |
|
-1.1276 |
-1.3149 |
0.2505 |
| C4 |
0.9053 |
-1.2695 |
1.2689 |
|
0.3740 |
-1.5132 |
-1.2695 |
| C5 |
0.9053 |
-1.2695 |
-1.2689 |
|
-1.5526 |
0.1388 |
-1.2695 |
| H6 |
0.0400 |
-1.9181 |
1.3091 |
|
0.9677 |
-0.8825 |
-1.9181 |
| H7 |
1.7974 |
-1.8880 |
1.2859 |
|
-0.1939 |
-2.2014 |
-1.8880 |
| H8 |
0.9071 |
-0.6433 |
2.1496 |
|
1.0413 |
-2.0879 |
-0.6433 |
| H9 |
0.0400 |
-1.9181 |
-1.3091 |
|
-1.0198 |
0.8218 |
-1.9181 |
| H10 |
1.7974 |
-1.8880 |
-1.2859 |
|
-2.1461 |
-0.5274 |
-1.8880 |
| H11 |
0.9071 |
-0.6433 |
-2.1496 |
|
-2.2223 |
0.7107 |
-0.6433 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9804 |
1.0772 |
1.5160 |
1.5160 |
2.1558 |
2.1322 |
2.1592 |
2.1558 |
2.1322 |
2.1592 |
| Br2 |
1.9804 |
| 2.4570 |
2.8648 |
2.8648 |
3.0628 |
3.8407 |
3.0128 |
3.0628 |
3.8407 |
3.0128 |
| H3 |
1.0772 |
2.4570 |
| 2.1457 |
2.1457 |
3.0463 |
2.4962 |
2.4699 |
3.0463 |
2.4962 |
2.4699 |
| C4 |
1.5160 |
2.8648 |
2.1457 |
| 2.5379 |
1.0822 |
1.0857 |
1.0806 |
2.7957 |
2.7759 |
3.4754 |
| C5 |
1.5160 |
2.8648 |
2.1457 |
2.5379 |
| 2.7957 |
2.7759 |
3.4754 |
1.0822 |
1.0857 |
1.0806 |
| H6 |
2.1558 |
3.0628 |
3.0463 |
1.0822 |
2.7957 |
| 1.7578 |
1.7560 |
2.6182 |
3.1342 |
3.7868 |
| H7 |
2.1322 |
3.8407 |
2.4962 |
1.0857 |
2.7759 |
1.7578 |
| 1.7573 |
3.1342 |
2.5717 |
3.7609 |
| H8 |
2.1592 |
3.0128 |
2.4699 |
1.0806 |
3.4754 |
1.7560 |
1.7573 |
| 3.7868 |
3.7609 |
4.2993 |
| H9 |
2.1558 |
3.0628 |
3.0463 |
2.7957 |
1.0822 |
2.6182 |
3.1342 |
3.7868 |
| 1.7578 |
1.7560 |
| H10 |
2.1322 |
3.8407 |
2.4962 |
2.7759 |
1.0857 |
3.1342 |
2.5717 |
3.7609 |
1.7578 |
| 1.7573 |
| H11 |
2.1592 |
3.0128 |
2.4699 |
3.4754 |
1.0806 |
3.7868 |
3.7609 |
4.2993 |
1.7560 |
1.7573 |
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Maximum atom distance is 4.2993Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
109.324 |
|
Br2 |
C1 |
C5 |
109.324 |
|
C4 |
C1 |
C5 |
113.655 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.040 |
|
C1 |
C4 |
H7 |
108.953 |
|
C1 |
C4 |
H8 |
111.415 |
|
C1 |
C5 |
H9 |
111.040 |
|
C1 |
C5 |
H10 |
108.953 |
|
C1 |
C5 |
H11 |
111.415 |
|
Br2 |
C1 |
H3 |
102.925 |
|
H3 |
C1 |
C4 |
110.530 |
|
H3 |
C1 |
C5 |
110.530 |
|
H6 |
C4 |
H7 |
108.358 |
|
H6 |
C4 |
H8 |
108.567 |
|
H7 |
C4 |
H8 |
108.424 |
|
H9 |
C5 |
H10 |
108.358 |
|
H9 |
C5 |
H11 |
108.567 |
|
H10 |
C5 |
H11 |
108.424 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.