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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
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9078 |
-0.4243 |
0.0000 |
|
-0.5895 |
-0.6904 |
-0.4243 |
| Br2 |
-0.6735 |
0.7500 |
0.0000 |
|
0.4374 |
0.5122 |
0.7500 |
| H3 |
1.7473 |
0.2680 |
0.0000 |
|
-1.1347 |
-1.3288 |
0.2680 |
| C4 |
0.9078 |
-1.2595 |
1.2627 |
|
0.3706 |
-1.5103 |
-1.2595 |
| C5 |
0.9078 |
-1.2595 |
-1.2627 |
|
-1.5497 |
0.1296 |
-1.2595 |
| H6 |
0.0315 |
-1.9070 |
1.2929 |
|
0.9628 |
-0.8636 |
-1.9070 |
| H7 |
1.8031 |
-1.8857 |
1.2758 |
|
-0.2008 |
-2.1996 |
-1.8857 |
| H8 |
0.9073 |
-0.6359 |
2.1548 |
|
1.0494 |
-2.0893 |
-0.6359 |
| H9 |
0.0315 |
-1.9070 |
-1.2929 |
|
-1.0036 |
0.8157 |
-1.9070 |
| H10 |
1.8031 |
-1.8857 |
-1.2758 |
|
-2.1411 |
-0.5427 |
-1.8857 |
| H11 |
0.9073 |
-0.6359 |
-2.1548 |
|
-2.2278 |
0.7093 |
-0.6359 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9697 |
1.0882 |
1.5139 |
1.5139 |
2.1536 |
2.1365 |
2.1651 |
2.1536 |
2.1365 |
2.1651 |
| Br2 |
1.9697 |
| 2.4683 |
2.8518 |
2.8518 |
3.0378 |
3.8351 |
3.0104 |
3.0378 |
3.8351 |
3.0104 |
| H3 |
1.0882 |
2.4683 |
| 2.1523 |
2.1523 |
3.0572 |
2.5038 |
2.4831 |
3.0572 |
2.5038 |
2.4831 |
| C4 |
1.5139 |
2.8518 |
2.1523 |
| 2.5253 |
1.0901 |
1.0926 |
1.0884 |
2.7782 |
2.7636 |
3.4738 |
| C5 |
1.5139 |
2.8518 |
2.1523 |
2.5253 |
| 2.7782 |
2.7636 |
3.4738 |
1.0901 |
1.0926 |
1.0884 |
| H6 |
2.1536 |
3.0378 |
3.0572 |
1.0901 |
2.7782 |
| 1.7718 |
1.7679 |
2.5859 |
3.1205 |
3.7775 |
| H7 |
2.1365 |
3.8351 |
2.5038 |
1.0926 |
2.7636 |
1.7718 |
| 1.7712 |
3.1205 |
2.5515 |
3.7594 |
| H8 |
2.1651 |
3.0104 |
2.4831 |
1.0884 |
3.4738 |
1.7679 |
1.7712 |
| 3.7775 |
3.7594 |
4.3095 |
| H9 |
2.1536 |
3.0378 |
3.0572 |
2.7782 |
1.0901 |
2.5859 |
3.1205 |
3.7775 |
| 1.7718 |
1.7679 |
| H10 |
2.1365 |
3.8351 |
2.5038 |
2.7636 |
1.0926 |
3.1205 |
2.5515 |
3.7594 |
1.7718 |
| 1.7712 |
| H11 |
2.1651 |
3.0104 |
2.4831 |
3.4738 |
1.0884 |
3.7775 |
3.7594 |
4.3095 |
1.7679 |
1.7712 |
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Maximum atom distance is 4.3095Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
109.202 |
|
Br2 |
C1 |
C5 |
109.202 |
|
C4 |
C1 |
C5 |
113.038 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.540 |
|
C1 |
C4 |
H7 |
109.038 |
|
C1 |
C4 |
H8 |
111.567 |
|
C1 |
C5 |
H9 |
110.540 |
|
C1 |
C5 |
H10 |
109.038 |
|
C1 |
C5 |
H11 |
111.567 |
|
Br2 |
C1 |
H3 |
103.889 |
|
H3 |
C1 |
C4 |
110.548 |
|
H3 |
C1 |
C5 |
110.548 |
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H6 |
C4 |
H7 |
108.537 |
|
H6 |
C4 |
H8 |
108.492 |
|
H7 |
C4 |
H8 |
108.598 |
|
H9 |
C5 |
H10 |
108.537 |
|
H9 |
C5 |
H11 |
108.492 |
|
H10 |
C5 |
H11 |
108.598 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.