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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9371 |
-0.4347 |
0.0000 |
|
-0.9435 |
0.0000 |
0.4206 |
| Br2 |
-0.6941 |
0.7668 |
0.0000 |
|
1.0342 |
0.0000 |
-0.0192 |
| H3 |
1.7810 |
0.2619 |
0.0000 |
|
-0.9731 |
0.0000 |
1.5145 |
| C4 |
0.9371 |
-1.2889 |
1.2810 |
|
-1.5873 |
1.2810 |
-0.1408 |
| C5 |
0.9371 |
-1.2889 |
-1.2810 |
|
-1.5873 |
-1.2810 |
-0.1408 |
| H6 |
0.0535 |
-1.9410 |
1.3004 |
|
-1.4981 |
1.3004 |
-1.2354 |
| H7 |
1.8423 |
-1.9162 |
1.2973 |
|
-2.6550 |
1.2973 |
0.1291 |
| H8 |
0.9274 |
-0.6559 |
2.1775 |
|
-1.1039 |
2.1775 |
0.2679 |
| H9 |
0.0535 |
-1.9410 |
-1.3004 |
|
-1.4981 |
-1.3004 |
-1.2354 |
| H10 |
1.8423 |
-1.9162 |
-1.2973 |
|
-2.6550 |
-1.2973 |
0.1291 |
| H11 |
0.9274 |
-0.6559 |
-2.1775 |
|
-1.1039 |
-2.1775 |
0.2679 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0259 |
1.0943 |
1.5396 |
1.5396 |
2.1774 |
2.1673 |
2.1887 |
2.1774 |
2.1673 |
2.1887 |
| Br2 |
2.0259 |
| 2.5261 |
2.9202 |
2.9202 |
3.0956 |
3.9134 |
3.0652 |
3.0956 |
3.9134 |
3.0652 |
| H3 |
1.0943 |
2.5261 |
| 2.1813 |
2.1813 |
3.0868 |
2.5359 |
2.5125 |
3.0868 |
2.5359 |
2.5125 |
| C4 |
1.5396 |
2.9202 |
2.1813 |
| 2.5619 |
1.0984 |
1.1015 |
1.0975 |
2.8053 |
2.8036 |
3.5159 |
| C5 |
1.5396 |
2.9202 |
2.1813 |
2.5619 |
| 2.8053 |
2.8036 |
3.5159 |
1.0984 |
1.1015 |
1.0975 |
| H6 |
2.1774 |
3.0956 |
3.0868 |
1.0984 |
2.8053 |
| 1.7890 |
1.7846 |
2.6008 |
3.1541 |
3.8094 |
| H7 |
2.1673 |
3.9134 |
2.5359 |
1.1015 |
2.8036 |
1.7890 |
| 1.7889 |
3.1541 |
2.5945 |
3.8078 |
| H8 |
2.1887 |
3.0652 |
2.5125 |
1.0975 |
3.5159 |
1.7846 |
1.7889 |
| 3.8094 |
3.8078 |
4.3550 |
| H9 |
2.1774 |
3.0956 |
3.0868 |
2.8053 |
1.0984 |
2.6008 |
3.1541 |
3.8094 |
| 1.7890 |
1.7846 |
| H10 |
2.1673 |
3.9134 |
2.5359 |
2.8036 |
1.1015 |
3.1541 |
2.5945 |
3.8078 |
1.7890 |
| 1.7889 |
| H11 |
2.1887 |
3.0652 |
2.5125 |
3.5159 |
1.0975 |
3.8094 |
3.8078 |
4.3550 |
1.7846 |
1.7889 |
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Maximum atom distance is 4.3550Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
109.210 |
|
Br2 |
C1 |
C5 |
109.210 |
|
C4 |
C1 |
C5 |
112.607 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.129 |
|
C1 |
C4 |
H7 |
109.165 |
|
C1 |
C4 |
H8 |
111.080 |
|
C1 |
C5 |
H9 |
110.129 |
|
C1 |
C5 |
H10 |
109.165 |
|
C1 |
C5 |
H11 |
111.080 |
|
Br2 |
C1 |
H3 |
104.087 |
|
H3 |
C1 |
C4 |
110.681 |
|
H3 |
C1 |
C5 |
110.681 |
|
H6 |
C4 |
H7 |
108.825 |
|
H6 |
C4 |
H8 |
108.719 |
|
H7 |
C4 |
H8 |
108.881 |
|
H9 |
C5 |
H10 |
108.825 |
|
H9 |
C5 |
H11 |
108.719 |
|
H10 |
C5 |
H11 |
108.881 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.