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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
MP4/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8657 |
0.0000 |
|
-0.5773 |
-0.6451 |
0.0000 |
| C2 |
1.5317 |
0.7093 |
0.0000 |
|
-1.6143 |
0.4930 |
0.0000 |
| C3 |
2.2110 |
2.1108 |
0.0000 |
|
-3.0552 |
-0.0984 |
0.0000 |
| Br4 |
-0.9306 |
-0.9297 |
0.0000 |
|
1.3135 |
0.0721 |
0.0000 |
| H5 |
-0.3498 |
1.3868 |
0.8966 |
|
-0.6642 |
-1.2666 |
0.8966 |
| H6 |
-0.3498 |
1.3868 |
-0.8966 |
|
-0.6642 |
-1.2666 |
-0.8966 |
| H7 |
1.8405 |
0.1403 |
0.8882 |
|
-1.4650 |
1.1229 |
0.8882 |
| H8 |
1.8405 |
0.1403 |
-0.8882 |
|
-1.4650 |
1.1229 |
-0.8882 |
| H9 |
3.3053 |
2.0090 |
0.0000 |
|
-3.8027 |
0.7073 |
0.0000 |
| H10 |
1.9145 |
2.6810 |
-0.8927 |
|
-3.2145 |
-0.7209 |
-0.8927 |
| H11 |
1.9145 |
2.6810 |
0.8927 |
|
-3.2145 |
-0.7209 |
0.8927 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5396 |
2.5375 |
2.0222 |
1.0944 |
1.0944 |
2.1686 |
2.1686 |
3.4975 |
2.7852 |
2.7852 |
| C2 |
1.5396 |
|
1.5575 |
2.9579 |
2.1915 |
2.1915 |
1.0991 |
1.0991 |
2.1989 |
2.1980 |
2.1980 |
| C3 |
2.5375 |
1.5575 |
| 4.3720 |
2.8082 |
2.8082 |
2.1930 |
2.1930 |
1.0991 |
1.0999 |
1.0999 |
| Br4 |
2.0222 |
2.9579 |
4.3720 |
| 2.5509 |
2.5509 |
3.1005 |
3.1005 |
5.1555 |
4.6828 |
4.6828 |
| H5 |
1.0944 |
2.1915 |
2.8082 |
2.5509 |
| 1.7931 |
2.5202 |
3.0882 |
3.8146 |
3.1628 |
2.6081 |
| H6 |
1.0944 |
2.1915 |
2.8082 |
2.5509 |
1.7931 |
| 3.0882 |
2.5202 |
3.8146 |
2.6081 |
3.1628 |
| H7 |
2.1686 |
1.0991 |
2.1930 |
3.1005 |
2.5202 |
3.0882 |
| 1.7765 |
2.5351 |
3.1036 |
2.5417 |
| H8 |
2.1686 |
1.0991 |
2.1930 |
3.1005 |
3.0882 |
2.5202 |
1.7765 |
| 2.5351 |
2.5417 |
3.1036 |
| H9 |
3.4975 |
2.1989 |
1.0991 |
5.1555 |
3.8146 |
3.8146 |
2.5351 |
2.5351 |
| 1.7840 |
1.7840 |
| H10 |
2.7852 |
2.1980 |
1.0999 |
4.6828 |
3.1628 |
2.6081 |
3.1036 |
2.5417 |
1.7840 |
| 1.7854 |
| H11 |
2.7852 |
2.1980 |
1.0999 |
4.6828 |
2.6081 |
3.1628 |
2.5417 |
3.1036 |
1.7840 |
1.7854 |
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Maximum atom distance is 5.1555Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.029 |
|
C2 |
C1 |
Br4 |
111.569 |
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 |
111.491 |
|
C2 |
C1 |
H6 |
111.491 |
|
C2 |
C3 |
H9 |
110.544 |
|
C2 |
C3 |
H10 |
110.419 |
|
C2 |
C3 |
H11 |
110.419 |
|
C3 |
C2 |
H7 |
110.075 |
|
C3 |
C2 |
H8 |
110.075 |
|
Br4 |
C1 |
H5 |
106.000 |
|
Br4 |
C1 |
H6 |
106.000 |
|
H5 |
C1 |
H6 |
110.012 |
|
H7 |
C2 |
H8 |
107.827 |
|
H9 |
C3 |
H10 |
108.444 |
|
H9 |
C3 |
H11 |
108.444 |
|
H10 |
C3 |
H11 |
108.504 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.