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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
B97D3/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4513 |
-0.9310 |
0.0000 |
|
0.0207 |
0.4508 |
-0.9310 |
Br2 |
-0.0657 |
1.0258 |
0.0000 |
|
-0.0030 |
-0.0657 |
1.0258 |
H3 |
1.5435 |
-0.8784 |
0.0000 |
|
0.0706 |
1.5419 |
-0.8784 |
C4 |
-0.0657 |
-1.5768 |
1.2756 |
|
1.2712 |
-0.1240 |
-1.5768 |
C5 |
-0.0657 |
-1.5768 |
-1.2756 |
|
-1.2772 |
-0.0073 |
-1.5768 |
H6 |
-1.1609 |
-1.5542 |
1.3097 |
|
1.2552 |
-1.2196 |
-1.5542 |
H7 |
0.2576 |
-2.6280 |
1.2991 |
|
1.3095 |
0.1979 |
-2.6280 |
H8 |
0.3226 |
-1.0761 |
2.1676 |
|
2.1801 |
0.2230 |
-1.0761 |
H9 |
-1.1609 |
-1.5542 |
-1.3097 |
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-1.3614 |
-1.0998 |
-1.5542 |
H10 |
0.2576 |
-2.6280 |
-1.2991 |
|
-1.2859 |
0.3168 |
-2.6280 |
H11 |
0.3226 |
-1.0761 |
-2.1676 |
|
-2.1506 |
0.4214 |
-1.0761 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
| 2.0239 |
1.0935 |
1.5204 |
1.5204 |
2.1686 |
2.1459 |
2.1763 |
2.1686 |
2.1459 |
2.1763 |
Br2 |
2.0239 |
| 2.4932 |
2.8984 |
2.8984 |
3.0937 |
3.8914 |
3.0443 |
3.0937 |
3.8914 |
3.0443 |
H3 |
1.0935 |
2.4932 |
| 2.1690 |
2.1690 |
3.0799 |
2.5303 |
2.4957 |
3.0799 |
2.5303 |
2.4957 |
C4 |
1.5204 |
2.8984 |
2.1690 |
| 2.5511 |
1.0959 |
1.1001 |
1.0942 |
2.8077 |
2.7997 |
3.5010 |
C5 |
1.5204 |
2.8984 |
2.1690 |
2.5511 |
| 2.8077 |
2.7997 |
3.5010 |
1.0959 |
1.1001 |
1.0942 |
H6 |
2.1686 |
3.0937 |
3.0799 |
1.0959 |
2.8077 |
| 1.7792 |
1.7792 |
2.6193 |
3.1576 |
3.8106 |
H7 |
2.1459 |
3.8914 |
2.5303 |
1.1001 |
2.7997 |
1.7792 |
| 1.7796 |
3.1576 |
2.5981 |
3.7988 |
H8 |
2.1763 |
3.0443 |
2.4957 |
1.0942 |
3.5010 |
1.7792 |
1.7796 |
| 3.8106 |
3.7988 |
4.3353 |
H9 |
2.1686 |
3.0937 |
3.0799 |
2.8077 |
1.0959 |
2.6193 |
3.1576 |
3.8106 |
| 1.7792 |
1.7792 |
H10 |
2.1459 |
3.8914 |
2.5303 |
2.7997 |
1.1001 |
3.1576 |
2.5981 |
3.7988 |
1.7792 |
| 1.7796 |
H11 |
2.1763 |
3.0443 |
2.4957 |
3.5010 |
1.0942 |
3.8106 |
3.7988 |
4.3353 |
1.7792 |
1.7796 |
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Maximum atom distance is 4.3353Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
C4 |
109.312 |
|
Br2 |
C1 |
C5 |
109.312 |
C4 |
C1 |
C5 |
113.645 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
H6 |
110.818 |
|
C1 |
C4 |
H7 |
109.077 |
C1 |
C4 |
H8 |
111.533 |
|
C1 |
C5 |
H9 |
110.818 |
C1 |
C5 |
H10 |
109.077 |
|
C1 |
C5 |
H11 |
111.533 |
Br2 |
C1 |
H3 |
102.791 |
|
H3 |
C1 |
C4 |
110.608 |
H3 |
C1 |
C5 |
110.608 |
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H6 |
C4 |
H7 |
108.324 |
H6 |
C4 |
H8 |
108.590 |
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H7 |
C4 |
H8 |
108.415 |
H9 |
C5 |
H10 |
108.324 |
|
H9 |
C5 |
H11 |
108.590 |
H10 |
C5 |
H11 |
108.415 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.