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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/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4591 |
-0.9389 |
0.0000 |
|
-0.9591 |
0.0000 |
0.4152 |
| Br2 |
-0.0667 |
1.0346 |
0.0000 |
|
1.0365 |
0.0000 |
-0.0189 |
| H3 |
1.5403 |
-0.8853 |
0.0000 |
|
-0.9555 |
0.0000 |
1.4977 |
| C4 |
-0.0667 |
-1.5916 |
1.2871 |
|
-1.5869 |
1.2871 |
-0.1402 |
| C5 |
-0.0667 |
-1.5916 |
-1.2871 |
|
-1.5869 |
-1.2871 |
-0.1402 |
| H6 |
-1.1542 |
-1.5692 |
1.3205 |
|
-1.5142 |
1.3205 |
-1.2254 |
| H7 |
0.2581 |
-2.6342 |
1.3093 |
|
-2.6433 |
1.3093 |
0.1362 |
| H8 |
0.3169 |
-1.0922 |
2.1726 |
|
-1.1056 |
2.1726 |
0.2661 |
| H9 |
-1.1542 |
-1.5692 |
-1.3205 |
|
-1.5142 |
-1.3205 |
-1.2254 |
| H10 |
0.2581 |
-2.6342 |
-1.3093 |
|
-2.6433 |
-1.3093 |
0.1362 |
| H11 |
0.3169 |
-1.0922 |
-2.1726 |
|
-1.1056 |
-2.1726 |
0.2661 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0423 |
1.0826 |
1.5359 |
1.5359 |
2.1779 |
2.1515 |
2.1826 |
2.1779 |
2.1515 |
2.1826 |
| Br2 |
2.0423 |
| 2.5037 |
2.9246 |
2.9246 |
3.1154 |
3.9089 |
3.0643 |
3.1154 |
3.9089 |
3.0643 |
| H3 |
1.0826 |
2.5037 |
| 2.1767 |
2.1767 |
3.0776 |
2.5332 |
2.5019 |
3.0776 |
2.5332 |
2.5019 |
| C4 |
1.5359 |
2.9246 |
2.1767 |
| 2.5741 |
1.0882 |
1.0922 |
1.0866 |
2.8253 |
2.8166 |
3.5165 |
| C5 |
1.5359 |
2.9246 |
2.1767 |
2.5741 |
| 2.8253 |
2.8166 |
3.5165 |
1.0882 |
1.0922 |
1.0866 |
| H6 |
2.1779 |
3.1154 |
3.0776 |
1.0882 |
2.8253 |
| 1.7689 |
1.7657 |
2.6409 |
3.1693 |
3.8200 |
| H7 |
2.1515 |
3.9089 |
2.5332 |
1.0922 |
2.8166 |
1.7689 |
| 1.7682 |
3.1693 |
2.6186 |
3.8085 |
| H8 |
2.1826 |
3.0643 |
2.5019 |
1.0866 |
3.5165 |
1.7657 |
1.7682 |
| 3.8200 |
3.8085 |
4.3451 |
| H9 |
2.1779 |
3.1154 |
3.0776 |
2.8253 |
1.0882 |
2.6409 |
3.1693 |
3.8200 |
| 1.7689 |
1.7657 |
| H10 |
2.1515 |
3.9089 |
2.5332 |
2.8166 |
1.0922 |
3.1693 |
2.6186 |
3.8085 |
1.7689 |
| 1.7682 |
| H11 |
2.1826 |
3.0643 |
2.5019 |
3.5165 |
1.0866 |
3.8200 |
3.8085 |
4.3451 |
1.7657 |
1.7682 |
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Maximum atom distance is 4.3451Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.817 |
|
Br2 |
C1 |
C5 |
108.817 |
|
C4 |
C1 |
C5 |
113.852 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.042 |
|
C1 |
C4 |
H7 |
108.719 |
|
C1 |
C4 |
H8 |
111.510 |
|
C1 |
C5 |
H9 |
111.042 |
|
C1 |
C5 |
H10 |
108.719 |
|
C1 |
C5 |
H11 |
111.510 |
|
Br2 |
C1 |
H3 |
102.083 |
|
H3 |
C1 |
C4 |
111.280 |
|
H3 |
C1 |
C5 |
111.280 |
|
H6 |
C4 |
H7 |
108.437 |
|
H6 |
C4 |
H8 |
108.560 |
|
H7 |
C4 |
H8 |
108.492 |
|
H9 |
C5 |
H10 |
108.437 |
|
H9 |
C5 |
H11 |
108.560 |
|
H10 |
C5 |
H11 |
108.492 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.