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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
BLYP/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8651 |
0.0000 |
|
-0.5921 |
-0.6308 |
0.0000 |
C2 |
1.5211 |
0.7011 |
0.0000 |
|
-1.5889 |
0.5298 |
0.0000 |
C3 |
2.2382 |
2.0715 |
0.0000 |
|
-3.0496 |
0.0214 |
0.0000 |
Br4 |
-0.9354 |
-0.9164 |
0.0000 |
|
1.3092 |
0.0281 |
0.0000 |
H5 |
-0.3724 |
1.3757 |
0.8973 |
|
-0.6699 |
-1.2579 |
0.8973 |
H6 |
-0.3724 |
1.3757 |
-0.8973 |
|
-0.6699 |
-1.2579 |
-0.8973 |
H7 |
1.8224 |
0.1158 |
0.8842 |
|
-1.4080 |
1.1628 |
0.8842 |
H8 |
1.8224 |
0.1158 |
-0.8842 |
|
-1.4080 |
1.1628 |
-0.8842 |
H9 |
3.3309 |
1.9347 |
0.0000 |
|
-3.7527 |
0.8690 |
0.0000 |
H10 |
1.9754 |
2.6656 |
-0.8906 |
|
-3.2646 |
-0.5917 |
-0.8906 |
H11 |
1.9754 |
2.6656 |
0.8906 |
|
-3.2646 |
-0.5917 |
0.8906 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5299 |
2.5426 |
2.0122 |
1.0975 |
1.0975 |
2.1598 |
2.1598 |
3.4984 |
2.8173 |
2.8173 |
C2 |
1.5299 |
|
1.5467 |
2.9411 |
2.2012 |
2.2012 |
1.1024 |
1.1024 |
2.1902 |
2.2043 |
2.2043 |
C3 |
2.5426 |
1.5467 |
| 4.3588 |
2.8468 |
2.8468 |
2.1862 |
2.1862 |
1.1012 |
1.1024 |
1.1024 |
Br4 |
2.0122 |
2.9411 |
4.3588 |
| 2.5250 |
2.5250 |
3.0745 |
3.0745 |
5.1312 |
4.7007 |
4.7007 |
H5 |
1.0975 |
2.2012 |
2.8468 |
2.5250 |
| 1.7946 |
2.5307 |
3.0949 |
3.8512 |
3.2206 |
2.6788 |
H6 |
1.0975 |
2.2012 |
2.8468 |
2.5250 |
1.7946 |
| 3.0949 |
2.5307 |
3.8512 |
2.6788 |
3.2206 |
H7 |
2.1598 |
1.1024 |
2.1862 |
3.0745 |
2.5307 |
3.0949 |
| 1.7684 |
2.5230 |
3.1105 |
2.5544 |
H8 |
2.1598 |
1.1024 |
2.1862 |
3.0745 |
3.0949 |
2.5307 |
1.7684 |
| 2.5230 |
2.5544 |
3.1105 |
H9 |
3.4984 |
2.1902 |
1.1012 |
5.1312 |
3.8512 |
3.8512 |
2.5230 |
2.5230 |
| 1.7790 |
1.7790 |
H10 |
2.8173 |
2.2043 |
1.1024 |
4.7007 |
3.2206 |
2.6788 |
3.1105 |
2.5544 |
1.7790 |
| 1.7813 |
H11 |
2.8173 |
2.2043 |
1.1024 |
4.7007 |
2.6788 |
3.2206 |
2.5544 |
3.1105 |
1.7790 |
1.7813 |
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Maximum atom distance is 5.1312Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
111.468 |
|
C2 |
C1 |
Br4 |
111.545 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.191 |
|
C1 |
C2 |
H8 |
109.191 |
C2 |
C1 |
H5 |
112.783 |
|
C2 |
C1 |
H6 |
112.783 |
C2 |
C3 |
H9 |
110.487 |
|
C2 |
C3 |
H10 |
111.528 |
C2 |
C3 |
H11 |
111.528 |
|
C3 |
C2 |
H7 |
110.101 |
C3 |
C2 |
H8 |
110.101 |
|
Br4 |
C1 |
H5 |
104.723 |
Br4 |
C1 |
H6 |
104.723 |
|
H5 |
C1 |
H6 |
109.689 |
H7 |
C2 |
H8 |
106.663 |
|
H9 |
C3 |
H10 |
107.670 |
H9 |
C3 |
H11 |
107.670 |
|
H10 |
C3 |
H11 |
107.782 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.