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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
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4484 |
-0.9206 |
0.0000 |
|
-0.9401 |
0.0000 |
0.4060 |
| Br2 |
-0.0653 |
1.0202 |
0.0000 |
|
1.0221 |
0.0000 |
-0.0187 |
| H3 |
1.5465 |
-0.8756 |
0.0000 |
|
-0.9452 |
0.0000 |
1.5050 |
| C4 |
-0.0653 |
-1.5687 |
1.2745 |
|
-1.5641 |
1.2745 |
-0.1368 |
| C5 |
-0.0653 |
-1.5687 |
-1.2745 |
|
-1.5641 |
-1.2745 |
-0.1368 |
| H6 |
-1.1648 |
-1.5511 |
1.3146 |
|
-1.4964 |
1.3146 |
-1.2343 |
| H7 |
0.2599 |
-2.6234 |
1.3047 |
|
-2.6325 |
1.3047 |
0.1400 |
| H8 |
0.3213 |
-1.0670 |
2.1721 |
|
-1.0805 |
2.1721 |
0.2724 |
| H9 |
-1.1648 |
-1.5511 |
-1.3146 |
|
-1.4964 |
-1.3146 |
-1.2343 |
| H10 |
0.2599 |
-2.6234 |
-1.3047 |
|
-2.6325 |
-1.3047 |
0.1400 |
| H11 |
0.3213 |
-1.0670 |
-2.1721 |
|
-1.0805 |
-2.1721 |
0.2724 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.0076 |
1.0990 |
1.5193 |
1.5193 |
2.1744 |
2.1534 |
2.1807 |
2.1744 |
2.1534 |
2.1807 |
| Br2 |
2.0076 |
| 2.4884 |
2.8856 |
2.8856 |
3.0901 |
3.8838 |
3.0370 |
3.0901 |
3.8838 |
3.0370 |
| H3 |
1.0990 |
2.4884 |
| 2.1686 |
2.1686 |
3.0880 |
2.5323 |
2.5011 |
3.0880 |
2.5323 |
2.5011 |
| C4 |
1.5193 |
2.8856 |
2.1686 |
| 2.5490 |
1.1004 |
1.1041 |
1.0986 |
2.8129 |
2.8054 |
3.5043 |
| C5 |
1.5193 |
2.8856 |
2.1686 |
2.5490 |
| 2.8129 |
2.8054 |
3.5043 |
1.1004 |
1.1041 |
1.0986 |
| H6 |
2.1744 |
3.0901 |
3.0880 |
1.1004 |
2.8129 |
| 1.7832 |
1.7828 |
2.6291 |
3.1686 |
3.8209 |
| H7 |
2.1534 |
3.8838 |
2.5323 |
1.1041 |
2.8054 |
1.7832 |
| 1.7829 |
3.1686 |
2.6094 |
3.8098 |
| H8 |
2.1807 |
3.0370 |
2.5011 |
1.0986 |
3.5043 |
1.7828 |
1.7829 |
| 3.8209 |
3.8098 |
4.3441 |
| H9 |
2.1744 |
3.0901 |
3.0880 |
2.8129 |
1.1004 |
2.6291 |
3.1686 |
3.8209 |
| 1.7832 |
1.7828 |
| H10 |
2.1534 |
3.8838 |
2.5323 |
2.8054 |
1.1041 |
3.1686 |
2.6094 |
3.8098 |
1.7832 |
| 1.7829 |
| H11 |
2.1807 |
3.0370 |
2.5011 |
3.5043 |
1.0986 |
3.8209 |
3.8098 |
4.3441 |
1.7828 |
1.7829 |
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Maximum atom distance is 4.3441Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
109.016 |
|
Br2 |
C1 |
C5 |
109.016 |
|
C4 |
C1 |
C5 |
114.044 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.198 |
|
C1 |
C4 |
H7 |
109.318 |
|
C1 |
C4 |
H8 |
111.812 |
|
C1 |
C5 |
H9 |
111.198 |
|
C1 |
C5 |
H10 |
109.318 |
|
C1 |
C5 |
H11 |
111.812 |
|
Br2 |
C1 |
H3 |
102.480 |
|
H3 |
C1 |
C4 |
110.812 |
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H3 |
C1 |
C5 |
110.812 |
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H6 |
C4 |
H7 |
107.973 |
|
H6 |
C4 |
H8 |
108.338 |
|
H7 |
C4 |
H8 |
108.077 |
|
H9 |
C5 |
H10 |
107.973 |
|
H9 |
C5 |
H11 |
108.338 |
|
H10 |
C5 |
H11 |
108.077 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.