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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
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8587 |
0.0000 |
|
-0.5721 |
-0.6403 |
0.0000 |
| C2 |
1.5247 |
0.7041 |
0.0000 |
|
-1.6061 |
0.4908 |
0.0000 |
| C3 |
2.2031 |
2.0986 |
0.0000 |
|
-3.0411 |
-0.0972 |
0.0000 |
| Br4 |
-0.9272 |
-0.9238 |
0.0000 |
|
1.3069 |
0.0712 |
0.0000 |
| H5 |
-0.3471 |
1.3798 |
0.8925 |
|
-0.6604 |
-1.2603 |
0.8925 |
| H6 |
-0.3471 |
1.3798 |
-0.8925 |
|
-0.6604 |
-1.2603 |
-0.8925 |
| H7 |
1.8327 |
0.1364 |
0.8843 |
|
-1.4576 |
1.1193 |
0.8843 |
| H8 |
1.8327 |
0.1364 |
-0.8843 |
|
-1.4576 |
1.1193 |
-0.8843 |
| H9 |
3.2934 |
1.9959 |
0.0000 |
|
-3.7857 |
0.7058 |
0.0000 |
| H10 |
1.9098 |
2.6683 |
-0.8887 |
|
-3.2020 |
-0.7174 |
-0.8887 |
| H11 |
1.9098 |
2.6683 |
0.8887 |
|
-3.2020 |
-0.7174 |
0.8887 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5325 |
2.5280 |
2.0092 |
1.0903 |
1.0903 |
2.1593 |
2.1593 |
3.4842 |
2.7770 |
2.7770 |
| C2 |
1.5325 |
|
1.5507 |
2.9431 |
2.1811 |
2.1811 |
1.0951 |
1.0951 |
2.1902 |
2.1900 |
2.1900 |
| C3 |
2.5280 |
1.5507 |
| 4.3512 |
2.7959 |
2.7959 |
2.1839 |
2.1839 |
1.0951 |
1.0956 |
1.0956 |
| Br4 |
2.0092 |
2.9431 |
4.3512 |
| 2.5377 |
2.5377 |
3.0860 |
3.0860 |
5.1320 |
4.6628 |
4.6628 |
| H5 |
1.0903 |
2.1811 |
2.7959 |
2.5377 |
| 1.7851 |
2.5096 |
3.0749 |
3.7986 |
3.1507 |
2.5989 |
| H6 |
1.0903 |
2.1811 |
2.7959 |
2.5377 |
1.7851 |
| 3.0749 |
2.5096 |
3.7986 |
2.5989 |
3.1507 |
| H7 |
2.1593 |
1.0951 |
2.1839 |
3.0860 |
2.5096 |
3.0749 |
| 1.7686 |
2.5245 |
3.0919 |
2.5331 |
| H8 |
2.1593 |
1.0951 |
2.1839 |
3.0860 |
3.0749 |
2.5096 |
1.7686 |
| 2.5245 |
2.5331 |
3.0919 |
| H9 |
3.4842 |
2.1902 |
1.0951 |
5.1320 |
3.7986 |
3.7986 |
2.5245 |
2.5245 |
| 1.7765 |
1.7765 |
| H10 |
2.7770 |
2.1900 |
1.0956 |
4.6628 |
3.1507 |
2.5989 |
3.0919 |
2.5331 |
1.7765 |
| 1.7774 |
| H11 |
2.7770 |
2.1900 |
1.0956 |
4.6628 |
2.5989 |
3.1507 |
2.5331 |
3.0919 |
1.7765 |
1.7774 |
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Maximum atom distance is 5.1320Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.151 |
|
C2 |
C1 |
Br4 |
111.693 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.397 |
|
C1 |
C2 |
H8 |
109.397 |
|
C2 |
C1 |
H5 |
111.407 |
|
C2 |
C1 |
H6 |
111.407 |
|
C2 |
C3 |
H9 |
110.558 |
|
C2 |
C3 |
H10 |
110.519 |
|
C2 |
C3 |
H11 |
110.519 |
|
C3 |
C2 |
H7 |
110.069 |
|
C3 |
C2 |
H8 |
110.069 |
|
Br4 |
C1 |
H5 |
106.090 |
|
Br4 |
C1 |
H6 |
106.090 |
|
H5 |
C1 |
H6 |
109.893 |
|
H7 |
C2 |
H8 |
107.713 |
|
H9 |
C3 |
H10 |
108.376 |
|
H9 |
C3 |
H11 |
108.376 |
|
H10 |
C3 |
H11 |
108.419 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.