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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 CH3CH2CH2Br (n-propyl bromide)
1A' CS
1910171554
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 INChIKey=CYNYIHKIEHGYOZ-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 |
0.0000 |
0.8663 |
0.0000 |
|
-0.5765 |
-0.6467 |
0.0000 |
| C2 |
1.5297 |
0.7049 |
0.0000 |
|
-1.6110 |
0.4917 |
0.0000 |
| C3 |
2.2161 |
2.1016 |
0.0000 |
|
-3.0527 |
-0.0943 |
0.0000 |
| Br4 |
-0.9316 |
-0.9263 |
0.0000 |
|
1.3118 |
0.0716 |
0.0000 |
| H5 |
-0.3497 |
1.3868 |
0.8962 |
|
-0.6617 |
-1.2679 |
0.8962 |
| H6 |
-0.3497 |
1.3868 |
-0.8962 |
|
-0.6617 |
-1.2679 |
-0.8962 |
| H7 |
1.8361 |
0.1337 |
0.8875 |
|
-1.4596 |
1.1219 |
0.8875 |
| H8 |
1.8361 |
0.1337 |
-0.8875 |
|
-1.4596 |
1.1219 |
-0.8875 |
| H9 |
3.3101 |
1.9941 |
0.0000 |
|
-3.7978 |
0.7139 |
0.0000 |
| H10 |
1.9239 |
2.6749 |
-0.8922 |
|
-3.2161 |
-0.7167 |
-0.8922 |
| H11 |
1.9239 |
2.6749 |
0.8922 |
|
-3.2161 |
-0.7167 |
0.8922 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5382 |
2.5371 |
2.0203 |
1.0938 |
1.0938 |
2.1669 |
2.1669 |
3.4969 |
2.7872 |
2.7872 |
| C2 |
1.5382 |
|
1.5562 |
2.9528 |
2.1910 |
2.1910 |
1.0990 |
1.0990 |
2.1980 |
2.1982 |
2.1982 |
| C3 |
2.5371 |
1.5562 |
| 4.3676 |
2.8102 |
2.8102 |
2.1920 |
2.1920 |
1.0993 |
1.1000 |
1.1000 |
| Br4 |
2.0203 |
2.9528 |
4.3676 |
| 2.5480 |
2.5480 |
3.0938 |
3.0938 |
5.1498 |
4.6818 |
4.6818 |
| H5 |
1.0938 |
2.1910 |
2.8102 |
2.5480 |
| 1.7923 |
2.5195 |
3.0870 |
3.8165 |
3.1665 |
2.6131 |
| H6 |
1.0938 |
2.1910 |
2.8102 |
2.5480 |
1.7923 |
| 3.0870 |
2.5195 |
3.8165 |
2.6131 |
3.1665 |
| H7 |
2.1669 |
1.0990 |
2.1920 |
3.0938 |
2.5195 |
3.0870 |
| 1.7750 |
2.5340 |
3.1037 |
2.5427 |
| H8 |
2.1669 |
1.0990 |
2.1920 |
3.0938 |
3.0870 |
2.5195 |
1.7750 |
| 2.5340 |
2.5427 |
3.1037 |
| H9 |
3.4969 |
2.1980 |
1.0993 |
5.1498 |
3.8165 |
3.8165 |
2.5340 |
2.5340 |
| 1.7835 |
1.7835 |
| H10 |
2.7872 |
2.1982 |
1.1000 |
4.6818 |
3.1665 |
2.6131 |
3.1037 |
2.5427 |
1.7835 |
| 1.7843 |
| H11 |
2.7872 |
2.1982 |
1.1000 |
4.6818 |
2.6131 |
3.1665 |
2.5427 |
3.1037 |
1.7835 |
1.7843 |
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Maximum atom distance is 5.1498Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.147 |
|
C2 |
C1 |
Br4 |
111.436 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.374 |
|
C1 |
C2 |
H8 |
109.374 |
|
C2 |
C1 |
H5 |
111.584 |
|
C2 |
C1 |
H6 |
111.584 |
|
C2 |
C3 |
H9 |
110.555 |
|
C2 |
C3 |
H10 |
110.525 |
|
C2 |
C3 |
H11 |
110.525 |
|
C3 |
C2 |
H7 |
110.093 |
|
C3 |
C2 |
H8 |
110.093 |
|
Br4 |
C1 |
H5 |
105.953 |
|
Br4 |
C1 |
H6 |
105.953 |
|
H5 |
C1 |
H6 |
110.040 |
|
H7 |
C2 |
H8 |
107.718 |
|
H9 |
C3 |
H10 |
108.381 |
|
H9 |
C3 |
H11 |
108.381 |
|
H10 |
C3 |
H11 |
108.397 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.