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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
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4508 |
-0.9103 |
0.0000 |
|
0.0211 |
0.4503 |
-0.9103 |
| Br2 |
-0.0654 |
1.0095 |
0.0000 |
|
-0.0031 |
-0.0654 |
1.0095 |
| H3 |
1.5422 |
-0.8675 |
0.0000 |
|
0.0723 |
1.5405 |
-0.8675 |
| C4 |
-0.0654 |
-1.5539 |
1.2722 |
|
1.2678 |
-0.1250 |
-1.5539 |
| C5 |
-0.0654 |
-1.5539 |
-1.2722 |
|
-1.2739 |
-0.0058 |
-1.5539 |
| H6 |
-1.1585 |
-1.5290 |
1.3060 |
|
1.2503 |
-1.2184 |
-1.5290 |
| H7 |
0.2554 |
-2.6023 |
1.3082 |
|
1.3187 |
0.1939 |
-2.6023 |
| H8 |
0.3175 |
-1.0462 |
2.1604 |
|
2.1729 |
0.2159 |
-1.0462 |
| H9 |
-1.1585 |
-1.5290 |
-1.3060 |
|
-1.3589 |
-1.0960 |
-1.5290 |
| H10 |
0.2554 |
-2.6023 |
-1.3082 |
|
-1.2948 |
0.3164 |
-2.6023 |
| H11 |
0.3175 |
-1.0462 |
-2.1604 |
|
-2.1431 |
0.4184 |
-1.0462 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9879 |
1.0922 |
1.5164 |
1.5164 |
2.1629 |
2.1477 |
2.1688 |
2.1629 |
2.1477 |
2.1688 |
| Br2 |
1.9879 |
| 2.4714 |
2.8617 |
2.8617 |
3.0568 |
3.8547 |
3.0066 |
3.0568 |
3.8547 |
3.0066 |
| H3 |
1.0922 |
2.4714 |
| 2.1620 |
2.1620 |
3.0719 |
2.5252 |
2.4898 |
3.0719 |
2.5252 |
2.4898 |
| C4 |
1.5164 |
2.8617 |
2.1620 |
| 2.5445 |
1.0938 |
1.0970 |
1.0924 |
2.8005 |
2.8037 |
3.4911 |
| C5 |
1.5164 |
2.8617 |
2.1620 |
2.5445 |
| 2.8005 |
2.8037 |
3.4911 |
1.0938 |
1.0970 |
1.0924 |
| H6 |
2.1629 |
3.0568 |
3.0719 |
1.0938 |
2.8005 |
| 1.7752 |
1.7724 |
2.6121 |
3.1600 |
3.7984 |
| H7 |
2.1477 |
3.8547 |
2.5252 |
1.0970 |
2.8037 |
1.7752 |
| 1.7753 |
3.1600 |
2.6164 |
3.8022 |
| H8 |
2.1688 |
3.0066 |
2.4898 |
1.0924 |
3.4911 |
1.7724 |
1.7753 |
| 3.7984 |
3.8022 |
4.3208 |
| H9 |
2.1629 |
3.0568 |
3.0719 |
2.8005 |
1.0938 |
2.6121 |
3.1600 |
3.7984 |
| 1.7752 |
1.7724 |
| H10 |
2.1477 |
3.8547 |
2.5252 |
2.8037 |
1.0970 |
3.1600 |
2.6164 |
3.8022 |
1.7752 |
| 1.7753 |
| H11 |
2.1688 |
3.0066 |
2.4898 |
3.4911 |
1.0924 |
3.7984 |
3.8022 |
4.3208 |
1.7724 |
1.7753 |
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Maximum atom distance is 4.3208Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.753 |
|
Br2 |
C1 |
C5 |
108.753 |
|
C4 |
C1 |
C5 |
114.071 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.881 |
|
C1 |
C4 |
H7 |
109.486 |
|
C1 |
C4 |
H8 |
111.440 |
|
C1 |
C5 |
H9 |
110.881 |
|
C1 |
C5 |
H10 |
109.486 |
|
C1 |
C5 |
H11 |
111.440 |
|
Br2 |
C1 |
H3 |
102.809 |
|
H3 |
C1 |
C4 |
110.903 |
|
H3 |
C1 |
C5 |
110.903 |
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H6 |
C4 |
H7 |
108.245 |
|
H6 |
C4 |
H8 |
108.336 |
|
H7 |
C4 |
H8 |
108.362 |
|
H9 |
C5 |
H10 |
108.245 |
|
H9 |
C5 |
H11 |
108.336 |
|
H10 |
C5 |
H11 |
108.362 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.