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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 CH3CCl(CH3)CH3 (Propane, 2-chloro-2-methyl-)
1A1 C3V
1910171554
InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3 INChIKey=NBRKLOOSMBRFMH-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.3208 |
|
-0.3208 |
0.0000 |
0.0000 |
| Cl2 |
0.0000 |
0.0000 |
1.4732 |
|
1.4732 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4134 |
-0.8165 |
|
-0.8165 |
-0.5620 |
1.2968 |
| C4 |
1.2240 |
-0.7067 |
-0.8165 |
|
-0.8165 |
1.4041 |
-0.1617 |
| C5 |
-1.2240 |
-0.7067 |
-0.8165 |
|
-0.8165 |
-0.8421 |
-1.1351 |
| H6 |
0.0000 |
1.4114 |
-1.8727 |
|
-1.8727 |
-0.5612 |
1.2951 |
| H7 |
1.2223 |
-0.7057 |
-1.8727 |
|
-1.8727 |
1.4022 |
-0.1615 |
| H8 |
-1.2223 |
-0.7057 |
-1.8727 |
|
-1.8727 |
-0.8410 |
-1.1335 |
| H9 |
0.8618 |
1.9246 |
-0.4671 |
|
-0.4671 |
0.0255 |
2.1086 |
| H10 |
-0.8618 |
1.9246 |
-0.4671 |
|
-0.4671 |
-1.5560 |
1.4233 |
| H11 |
1.2358 |
-1.7086 |
-0.4671 |
|
-0.4671 |
1.8133 |
-1.0764 |
| H12 |
2.0976 |
-0.2159 |
-0.4671 |
|
-0.4671 |
2.0106 |
0.6359 |
| H13 |
-2.0976 |
-0.2159 |
-0.4671 |
|
-0.4671 |
-1.8389 |
-1.0322 |
| H14 |
-1.2358 |
-1.7086 |
-0.4671 |
|
-0.4671 |
-0.4546 |
-2.0592 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
| 1.7940 |
1.4978 |
1.4978 |
1.4978 |
2.0977 |
2.0977 |
2.0977 |
2.1138 |
2.1138 |
2.1138 |
2.1138 |
2.1138 |
2.1138 |
| Cl2 |
1.7940 |
| 2.6908 |
2.6908 |
2.6908 |
3.6314 |
3.6314 |
3.6314 |
2.8656 |
2.8656 |
2.8656 |
2.8656 |
2.8656 |
2.8656 |
| C3 |
1.4978 |
2.6908 |
| 2.4480 |
2.4480 |
1.0562 |
2.6646 |
2.6646 |
1.0612 |
1.0612 |
3.3758 |
2.6790 |
2.6790 |
3.3758 |
| C4 |
1.4978 |
2.6908 |
2.4480 |
| 2.4480 |
2.6646 |
1.0562 |
2.6646 |
2.6790 |
3.3758 |
1.0612 |
1.0612 |
3.3758 |
2.6790 |
| C5 |
1.4978 |
2.6908 |
2.4480 |
2.4480 |
| 2.6646 |
2.6646 |
1.0562 |
3.3758 |
2.6790 |
2.6790 |
3.3758 |
1.0612 |
1.0612 |
| H6 |
2.0977 |
3.6314 |
1.0562 |
2.6646 |
2.6646 |
| 2.4447 |
2.4447 |
1.7268 |
1.7268 |
3.6384 |
3.0040 |
3.0040 |
3.6384 |
| H7 |
2.0977 |
3.6314 |
2.6646 |
1.0562 |
2.6646 |
2.4447 |
| 2.4447 |
3.0040 |
3.6384 |
1.7268 |
1.7268 |
3.6384 |
3.0040 |
| H8 |
2.0977 |
3.6314 |
2.6646 |
2.6646 |
1.0562 |
2.4447 |
2.4447 |
| 3.6384 |
3.0040 |
3.0040 |
3.6384 |
1.7268 |
1.7268 |
| H9 |
2.1138 |
2.8656 |
1.0612 |
2.6790 |
3.3758 |
1.7268 |
3.0040 |
3.6384 |
| 1.7236 |
3.6524 |
2.4717 |
3.6524 |
4.1953 |
| H10 |
2.1138 |
2.8656 |
1.0612 |
3.3758 |
2.6790 |
1.7268 |
3.6384 |
3.0040 |
1.7236 |
| 4.1953 |
3.6524 |
2.4717 |
3.6524 |
| H11 |
2.1138 |
2.8656 |
3.3758 |
1.0612 |
2.6790 |
3.6384 |
1.7268 |
3.0040 |
3.6524 |
4.1953 |
| 1.7236 |
3.6524 |
2.4717 |
| H12 |
2.1138 |
2.8656 |
2.6790 |
1.0612 |
3.3758 |
3.0040 |
1.7268 |
3.6384 |
2.4717 |
3.6524 |
1.7236 |
| 4.1953 |
3.6524 |
| H13 |
2.1138 |
2.8656 |
2.6790 |
3.3758 |
1.0612 |
3.0040 |
3.6384 |
1.7268 |
3.6524 |
2.4717 |
3.6524 |
4.1953 |
| 1.7236 |
| H14 |
2.1138 |
2.8656 |
3.3758 |
2.6790 |
1.0612 |
3.6384 |
3.0040 |
1.7268 |
4.1953 |
3.6524 |
2.4717 |
3.6524 |
1.7236 |
|
Maximum atom distance is 4.1953Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
C3 |
109.327 |
|
Cl2 |
C1 |
C4 |
109.327 |
|
Cl2 |
C1 |
C5 |
109.327 |
|
C3 |
C1 |
C4 |
109.615 |
|
C3 |
C1 |
C5 |
109.615 |
|
C4 |
C1 |
C5 |
109.615 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
109.222 |
|
C1 |
C3 |
H9 |
110.220 |
|
C1 |
C3 |
H10 |
110.220 |
|
C1 |
C4 |
H7 |
109.222 |
|
C1 |
C4 |
H11 |
110.220 |
|
C1 |
C4 |
H12 |
110.220 |
|
C1 |
C5 |
H8 |
109.222 |
|
C1 |
C5 |
H13 |
110.220 |
|
C1 |
C5 |
H14 |
110.220 |
|
H6 |
C3 |
H9 |
109.278 |
|
H6 |
C3 |
H10 |
109.278 |
|
H7 |
C4 |
H11 |
109.278 |
|
H7 |
C4 |
H12 |
109.278 |
|
H8 |
C5 |
H13 |
109.278 |
|
H8 |
C5 |
H14 |
109.278 |
|
H9 |
C3 |
H10 |
108.604 |
|
H11 |
C4 |
H12 |
108.604 |
|
H13 |
C5 |
H14 |
108.604 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.