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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8291 |
0.0000 |
|
-0.5354 |
-0.6330 |
0.0000 |
| C2 |
1.5096 |
0.6547 |
0.0000 |
|
-1.5754 |
0.4750 |
0.0000 |
| C3 |
2.2146 |
2.0131 |
0.0000 |
|
-2.9909 |
-0.1069 |
0.0000 |
| Br4 |
-0.9275 |
-0.8838 |
0.0000 |
|
1.2790 |
0.0758 |
0.0000 |
| H5 |
-0.3386 |
1.3628 |
0.8897 |
|
-0.6215 |
-1.2592 |
0.8897 |
| H6 |
-0.3386 |
1.3628 |
-0.8897 |
|
-0.6215 |
-1.2592 |
-0.8897 |
| H7 |
1.8048 |
0.0754 |
0.8804 |
|
-1.4267 |
1.1079 |
0.8804 |
| H8 |
1.8048 |
0.0754 |
-0.8804 |
|
-1.4267 |
1.1079 |
-0.8804 |
| H9 |
3.3004 |
1.8856 |
0.0000 |
|
-3.7376 |
0.6916 |
0.0000 |
| H10 |
1.9428 |
2.5955 |
-0.8858 |
|
-3.1595 |
-0.7270 |
-0.8858 |
| H11 |
1.9428 |
2.5955 |
0.8858 |
|
-3.1595 |
-0.7270 |
0.8858 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5197 |
2.5112 |
1.9479 |
1.0914 |
1.0914 |
2.1449 |
2.1449 |
3.4654 |
2.7712 |
2.7712 |
| C2 |
1.5197 |
|
1.5304 |
2.8821 |
2.1701 |
2.1701 |
1.0944 |
1.0944 |
2.1730 |
2.1769 |
2.1769 |
| C3 |
2.5112 |
1.5304 |
| 4.2737 |
2.7809 |
2.7809 |
2.1674 |
2.1674 |
1.0933 |
1.0944 |
1.0944 |
| Br4 |
1.9479 |
2.8821 |
4.2737 |
| 2.4872 |
2.4872 |
3.0267 |
3.0267 |
5.0542 |
4.5966 |
4.5966 |
| H5 |
1.0914 |
2.1701 |
2.7809 |
2.4872 |
| 1.7795 |
2.5004 |
3.0635 |
3.7825 |
3.1428 |
2.5932 |
| H6 |
1.0914 |
2.1701 |
2.7809 |
2.4872 |
1.7795 |
| 3.0635 |
2.5004 |
3.7825 |
2.5932 |
3.1428 |
| H7 |
2.1449 |
1.0944 |
2.1674 |
3.0267 |
2.5004 |
3.0635 |
| 1.7608 |
2.5077 |
3.0804 |
2.5238 |
| H8 |
2.1449 |
1.0944 |
2.1674 |
3.0267 |
3.0635 |
2.5004 |
1.7608 |
| 2.5077 |
2.5238 |
3.0804 |
| H9 |
3.4654 |
2.1730 |
1.0933 |
5.0542 |
3.7825 |
3.7825 |
2.5077 |
2.5077 |
| 1.7696 |
1.7696 |
| H10 |
2.7712 |
2.1769 |
1.0944 |
4.5966 |
3.1428 |
2.5932 |
3.0804 |
2.5238 |
1.7696 |
| 1.7716 |
| H11 |
2.7712 |
2.1769 |
1.0944 |
4.5966 |
2.5932 |
3.1428 |
2.5238 |
3.0804 |
1.7696 |
1.7716 |
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Maximum atom distance is 5.0542Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.837 |
|
C2 |
C1 |
Br4 |
111.843 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.189 |
|
C1 |
C2 |
H8 |
109.189 |
|
C2 |
C1 |
H5 |
111.368 |
|
C2 |
C1 |
H6 |
111.368 |
|
C2 |
C3 |
H9 |
110.734 |
|
C2 |
C3 |
H10 |
110.976 |
|
C2 |
C3 |
H11 |
110.976 |
|
C3 |
C2 |
H7 |
110.215 |
|
C3 |
C2 |
H8 |
110.215 |
|
Br4 |
C1 |
H5 |
106.398 |
|
Br4 |
C1 |
H6 |
106.398 |
|
H5 |
C1 |
H6 |
109.217 |
|
H7 |
C2 |
H8 |
107.111 |
|
H9 |
C3 |
H10 |
107.978 |
|
H9 |
C3 |
H11 |
107.978 |
|
H10 |
C3 |
H11 |
108.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.