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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 CH3CHBrCH3 (i-propyl bromide)
1A' CS
1910171554
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 INChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N
CCSD(T)/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9136 |
-0.4303 |
0.0000 |
|
-0.9222 |
0.0000 |
0.4114 |
| Br2 |
-0.6779 |
0.7576 |
0.0000 |
|
1.0164 |
0.0000 |
-0.0192 |
| H3 |
1.7659 |
0.2722 |
0.0000 |
|
-0.9462 |
0.0000 |
1.5156 |
| C4 |
0.9136 |
-1.2719 |
1.2766 |
|
-1.5599 |
1.2766 |
-0.1379 |
| C5 |
0.9136 |
-1.2719 |
-1.2766 |
|
-1.5599 |
-1.2766 |
-0.1379 |
| H6 |
0.0260 |
-1.9308 |
1.3070 |
|
-1.4799 |
1.3070 |
-1.2404 |
| H7 |
1.8228 |
-1.9057 |
1.2948 |
|
-2.6335 |
1.2948 |
0.1374 |
| H8 |
0.9098 |
-0.6349 |
2.1783 |
|
-1.0748 |
2.1783 |
0.2750 |
| H9 |
0.0260 |
-1.9308 |
-1.3070 |
|
-1.4799 |
-1.3070 |
-1.2404 |
| H10 |
1.8228 |
-1.9057 |
-1.2948 |
|
-2.6335 |
-1.2948 |
0.1374 |
| H11 |
0.9098 |
-0.6349 |
-2.1783 |
|
-1.0748 |
-2.1783 |
0.2750 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9859 |
1.1045 |
1.5291 |
1.5291 |
2.1789 |
2.1633 |
2.1879 |
2.1789 |
2.1633 |
2.1879 |
| Br2 |
1.9859 |
| 2.4916 |
2.8778 |
2.8778 |
3.0710 |
3.8760 |
3.0339 |
3.0710 |
3.8760 |
3.0339 |
| H3 |
1.1045 |
2.4916 |
| 2.1773 |
2.1773 |
3.0966 |
2.5344 |
2.5101 |
3.0966 |
2.5344 |
2.5101 |
| C4 |
1.5291 |
2.8778 |
2.1773 |
| 2.5532 |
1.1058 |
1.1084 |
1.1040 |
2.8101 |
2.8001 |
3.5131 |
| C5 |
1.5291 |
2.8778 |
2.1773 |
2.5532 |
| 2.8101 |
2.8001 |
3.5131 |
1.1058 |
1.1084 |
1.1040 |
| H6 |
2.1789 |
3.0710 |
3.0966 |
1.1058 |
2.8101 |
| 1.7970 |
1.7943 |
2.6140 |
3.1620 |
3.8220 |
| H7 |
2.1633 |
3.8760 |
2.5344 |
1.1084 |
2.8001 |
1.7970 |
| 1.7969 |
3.1620 |
2.5897 |
3.8093 |
| H8 |
2.1879 |
3.0339 |
2.5101 |
1.1040 |
3.5131 |
1.7943 |
1.7969 |
| 3.8220 |
3.8093 |
4.3565 |
| H9 |
2.1789 |
3.0710 |
3.0966 |
2.8101 |
1.1058 |
2.6140 |
3.1620 |
3.8220 |
| 1.7970 |
1.7943 |
| H10 |
2.1633 |
3.8760 |
2.5344 |
2.8001 |
1.1084 |
3.1620 |
2.5897 |
3.8093 |
1.7970 |
| 1.7969 |
| H11 |
2.1879 |
3.0339 |
2.5101 |
3.5131 |
1.1040 |
3.8220 |
3.8093 |
4.3565 |
1.7943 |
1.7969 |
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Maximum atom distance is 4.3565Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
109.221 |
|
Br2 |
C1 |
C5 |
109.221 |
|
C4 |
C1 |
C5 |
113.207 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.541 |
|
C1 |
C4 |
H7 |
109.174 |
|
C1 |
C4 |
H8 |
111.361 |
|
C1 |
C5 |
H9 |
110.541 |
|
C1 |
C5 |
H10 |
109.174 |
|
C1 |
C5 |
H11 |
111.361 |
|
Br2 |
C1 |
H3 |
103.769 |
|
H3 |
C1 |
C4 |
110.492 |
|
H3 |
C1 |
C5 |
110.492 |
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H6 |
C4 |
H7 |
108.499 |
|
H6 |
C4 |
H8 |
108.579 |
|
H7 |
C4 |
H8 |
108.622 |
|
H9 |
C5 |
H10 |
108.499 |
|
H9 |
C5 |
H11 |
108.579 |
|
H10 |
C5 |
H11 |
108.622 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.