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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8392 |
0.0000 |
|
-0.5697 |
-0.6162 |
0.0000 |
| C2 |
1.5039 |
0.6592 |
0.0000 |
|
-1.5518 |
0.5370 |
0.0000 |
| C3 |
2.2256 |
2.0040 |
0.0000 |
|
-2.9946 |
0.0395 |
0.0000 |
| Br4 |
-0.9286 |
-0.8838 |
0.0000 |
|
1.2819 |
0.0185 |
0.0000 |
| H5 |
-0.3544 |
1.3609 |
0.8888 |
|
-0.6636 |
-1.2398 |
0.8888 |
| H6 |
-0.3544 |
1.3609 |
-0.8888 |
|
-0.6636 |
-1.2398 |
-0.8888 |
| H7 |
1.7937 |
0.0728 |
0.8770 |
|
-1.3665 |
1.1642 |
0.8770 |
| H8 |
1.7937 |
0.0728 |
-0.8770 |
|
-1.3665 |
1.1642 |
-0.8770 |
| H9 |
3.3086 |
1.8612 |
0.0000 |
|
-3.6929 |
0.8795 |
0.0000 |
| H10 |
1.9693 |
2.5956 |
-0.8836 |
|
-3.2081 |
-0.5689 |
-0.8836 |
| H11 |
1.9693 |
2.5956 |
0.8836 |
|
-3.2081 |
-0.5689 |
0.8836 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5147 |
2.5119 |
1.9574 |
1.0898 |
1.0898 |
2.1386 |
2.1386 |
3.4629 |
2.7827 |
2.7827 |
| C2 |
1.5147 |
|
1.5262 |
2.8807 |
2.1762 |
2.1762 |
1.0940 |
1.0940 |
2.1684 |
2.1788 |
2.1788 |
| C3 |
2.5119 |
1.5262 |
| 4.2765 |
2.8036 |
2.8036 |
2.1645 |
2.1645 |
1.0924 |
1.0938 |
1.0938 |
| Br4 |
1.9574 |
2.8807 |
4.2765 |
| 2.4816 |
2.4816 |
3.0159 |
3.0159 |
5.0488 |
4.6136 |
4.6136 |
| H5 |
1.0898 |
2.1762 |
2.8036 |
2.4816 |
| 1.7775 |
2.5047 |
3.0645 |
3.8024 |
3.1726 |
2.6314 |
| H6 |
1.0898 |
2.1762 |
2.8036 |
2.4816 |
1.7775 |
| 3.0645 |
2.5047 |
3.8024 |
2.6314 |
3.1726 |
| H7 |
2.1386 |
1.0940 |
2.1645 |
3.0159 |
2.5047 |
3.0645 |
| 1.7539 |
2.5025 |
3.0814 |
2.5289 |
| H8 |
2.1386 |
1.0940 |
2.1645 |
3.0159 |
3.0645 |
2.5047 |
1.7539 |
| 2.5025 |
2.5289 |
3.0814 |
| H9 |
3.4629 |
2.1684 |
1.0924 |
5.0488 |
3.8024 |
3.8024 |
2.5025 |
2.5025 |
| 1.7646 |
1.7646 |
| H10 |
2.7827 |
2.1788 |
1.0938 |
4.6136 |
3.1726 |
2.6314 |
3.0814 |
2.5289 |
1.7646 |
| 1.7672 |
| H11 |
2.7827 |
2.1788 |
1.0938 |
4.6136 |
2.6314 |
3.1726 |
2.5289 |
3.0814 |
1.7646 |
1.7672 |
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Maximum atom distance is 5.0488Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.392 |
|
C2 |
C1 |
Br4 |
111.495 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.068 |
|
C1 |
C2 |
H8 |
109.068 |
|
C2 |
C1 |
H5 |
112.322 |
|
C2 |
C1 |
H6 |
112.322 |
|
C2 |
C3 |
H9 |
110.710 |
|
C2 |
C3 |
H10 |
111.457 |
|
C2 |
C3 |
H11 |
111.457 |
|
C3 |
C2 |
H7 |
110.306 |
|
C3 |
C2 |
H8 |
110.306 |
|
Br4 |
C1 |
H5 |
105.489 |
|
Br4 |
C1 |
H6 |
105.489 |
|
H5 |
C1 |
H6 |
109.284 |
|
H7 |
C2 |
H8 |
106.570 |
|
H9 |
C3 |
H10 |
107.638 |
|
H9 |
C3 |
H11 |
107.638 |
|
H10 |
C3 |
H11 |
107.763 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.