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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=FULL/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8583 |
0.0000 |
|
-0.5706 |
-0.6412 |
0.0000 |
| C2 |
1.5244 |
0.7038 |
0.0000 |
|
-1.6066 |
0.4877 |
0.0000 |
| C3 |
2.2025 |
2.0981 |
0.0000 |
|
-3.0401 |
-0.1030 |
0.0000 |
| Br4 |
-0.9269 |
-0.9235 |
0.0000 |
|
1.3064 |
0.0736 |
0.0000 |
| H5 |
-0.3470 |
1.3796 |
0.8924 |
|
-0.6580 |
-1.2612 |
0.8924 |
| H6 |
-0.3470 |
1.3796 |
-0.8924 |
|
-0.6580 |
-1.2612 |
-0.8924 |
| H7 |
1.8324 |
0.1362 |
0.8842 |
|
-1.4593 |
1.1165 |
0.8842 |
| H8 |
1.8324 |
0.1362 |
-0.8842 |
|
-1.4593 |
1.1165 |
-0.8842 |
| H9 |
3.2926 |
1.9957 |
0.0000 |
|
-3.7864 |
0.6983 |
0.0000 |
| H10 |
1.9092 |
2.6677 |
-0.8885 |
|
-3.1997 |
-0.7235 |
-0.8885 |
| H11 |
1.9092 |
2.6677 |
0.8885 |
|
-3.1997 |
-0.7235 |
0.8885 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5322 |
2.5274 |
2.0086 |
1.0902 |
1.0902 |
2.1589 |
2.1589 |
3.4835 |
2.7764 |
2.7764 |
| C2 |
1.5322 |
|
1.5504 |
2.9423 |
2.1806 |
2.1806 |
1.0949 |
1.0949 |
2.1899 |
2.1896 |
2.1896 |
| C3 |
2.5274 |
1.5504 |
| 4.3501 |
2.7950 |
2.7950 |
2.1835 |
2.1835 |
1.0950 |
1.0954 |
1.0954 |
| Br4 |
2.0086 |
2.9423 |
4.3501 |
| 2.5371 |
2.5371 |
3.0852 |
3.0852 |
5.1310 |
4.6616 |
4.6616 |
| H5 |
1.0902 |
2.1806 |
2.7950 |
2.5371 |
| 1.7847 |
2.5091 |
3.0744 |
3.7977 |
3.1498 |
2.5980 |
| H6 |
1.0902 |
2.1806 |
2.7950 |
2.5371 |
1.7847 |
| 3.0744 |
2.5091 |
3.7977 |
2.5980 |
3.1498 |
| H7 |
2.1589 |
1.0949 |
2.1835 |
3.0852 |
2.5091 |
3.0744 |
| 1.7683 |
2.5243 |
3.0914 |
2.5327 |
| H8 |
2.1589 |
1.0949 |
2.1835 |
3.0852 |
3.0744 |
2.5091 |
1.7683 |
| 2.5243 |
2.5327 |
3.0914 |
| H9 |
3.4835 |
2.1899 |
1.0950 |
5.1310 |
3.7977 |
3.7977 |
2.5243 |
2.5243 |
| 1.7763 |
1.7763 |
| H10 |
2.7764 |
2.1896 |
1.0954 |
4.6616 |
3.1498 |
2.5980 |
3.0914 |
2.5327 |
1.7763 |
| 1.7771 |
| H11 |
2.7764 |
2.1896 |
1.0954 |
4.6616 |
2.5980 |
3.1498 |
2.5327 |
3.0914 |
1.7763 |
1.7771 |
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Maximum atom distance is 5.1310Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.149 |
|
C2 |
C1 |
Br4 |
111.696 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.399 |
|
C1 |
C2 |
H8 |
109.399 |
|
C2 |
C1 |
H5 |
111.401 |
|
C2 |
C1 |
H6 |
111.401 |
|
C2 |
C3 |
H9 |
110.571 |
|
C2 |
C3 |
H10 |
110.520 |
|
C2 |
C3 |
H11 |
110.520 |
|
C3 |
C2 |
H7 |
110.072 |
|
C3 |
C2 |
H8 |
110.072 |
|
Br4 |
C1 |
H5 |
106.099 |
|
Br4 |
C1 |
H6 |
106.099 |
|
H5 |
C1 |
H6 |
109.884 |
|
H7 |
C2 |
H8 |
107.708 |
|
H9 |
C3 |
H10 |
108.371 |
|
H9 |
C3 |
H11 |
108.371 |
|
H10 |
C3 |
H11 |
108.412 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.