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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4494 |
-0.9267 |
0.0000 |
|
0.0206 |
0.4489 |
-0.9267 |
| Br2 |
-0.0655 |
1.0224 |
0.0000 |
|
-0.0030 |
-0.0654 |
1.0224 |
| H3 |
1.5394 |
-0.8741 |
0.0000 |
|
0.0705 |
1.5378 |
-0.8741 |
| C4 |
-0.0655 |
-1.5719 |
1.2725 |
|
1.2682 |
-0.1237 |
-1.5719 |
| C5 |
-0.0655 |
-1.5719 |
-1.2725 |
|
-1.2742 |
-0.0071 |
-1.5719 |
| H6 |
-1.1586 |
-1.5505 |
1.3072 |
|
1.2527 |
-1.2173 |
-1.5505 |
| H7 |
0.2576 |
-2.6208 |
1.2957 |
|
1.3061 |
0.1980 |
-2.6208 |
| H8 |
0.3215 |
-1.0720 |
2.1630 |
|
2.1755 |
0.2221 |
-1.0720 |
| H9 |
-1.1586 |
-1.5505 |
-1.3072 |
|
-1.3589 |
-1.0975 |
-1.5505 |
| H10 |
0.2576 |
-2.6208 |
-1.2957 |
|
-1.2825 |
0.3167 |
-2.6208 |
| H11 |
0.3215 |
-1.0720 |
-2.1630 |
|
-2.1460 |
0.4203 |
-1.0720 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0159 |
1.0912 |
1.5168 |
1.5168 |
2.1641 |
2.1415 |
2.1717 |
2.1641 |
2.1415 |
2.1717 |
| Br2 |
2.0159 |
| 2.4844 |
2.8896 |
2.8896 |
3.0860 |
3.8802 |
3.0356 |
3.0860 |
3.8802 |
3.0356 |
| H3 |
1.0912 |
2.4844 |
| 2.1637 |
2.1637 |
3.0733 |
2.5244 |
2.4902 |
3.0733 |
2.5244 |
2.4902 |
| C4 |
1.5168 |
2.8896 |
2.1637 |
| 2.5450 |
1.0939 |
1.0978 |
1.0921 |
2.8018 |
2.7929 |
3.4932 |
| C5 |
1.5168 |
2.8896 |
2.1637 |
2.5450 |
| 2.8018 |
2.7929 |
3.4932 |
1.0939 |
1.0978 |
1.0921 |
| H6 |
2.1641 |
3.0860 |
3.0733 |
1.0939 |
2.8018 |
| 1.7753 |
1.7754 |
2.6143 |
3.1506 |
3.8029 |
| H7 |
2.1415 |
3.8802 |
2.5244 |
1.0978 |
2.7929 |
1.7753 |
| 1.7763 |
3.1506 |
2.5914 |
3.7902 |
| H8 |
2.1717 |
3.0356 |
2.4902 |
1.0921 |
3.4932 |
1.7754 |
1.7763 |
| 3.8029 |
3.7902 |
4.3260 |
| H9 |
2.1641 |
3.0860 |
3.0733 |
2.8018 |
1.0939 |
2.6143 |
3.1506 |
3.8029 |
| 1.7753 |
1.7754 |
| H10 |
2.1415 |
3.8802 |
2.5244 |
2.7929 |
1.0978 |
3.1506 |
2.5914 |
3.7902 |
1.7753 |
| 1.7763 |
| H11 |
2.1717 |
3.0356 |
2.4902 |
3.4932 |
1.0921 |
3.8029 |
3.7902 |
4.3260 |
1.7754 |
1.7763 |
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Maximum atom distance is 4.3260Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.940 |
|
Br2 |
C1 |
C5 |
108.940 |
|
C4 |
C1 |
C5 |
114.057 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.945 |
|
C1 |
C4 |
H7 |
108.920 |
|
C1 |
C4 |
H8 |
111.658 |
|
C1 |
C5 |
H9 |
110.945 |
|
C1 |
C5 |
H10 |
108.920 |
|
C1 |
C5 |
H11 |
111.658 |
|
Br2 |
C1 |
H3 |
102.038 |
|
H3 |
C1 |
C4 |
111.072 |
|
H3 |
C1 |
C5 |
111.072 |
|
H6 |
C4 |
H7 |
108.189 |
|
H6 |
C4 |
H8 |
108.620 |
|
H7 |
C4 |
H8 |
108.414 |
|
H9 |
C5 |
H10 |
108.189 |
|
H9 |
C5 |
H11 |
108.620 |
|
H10 |
C5 |
H11 |
108.414 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.