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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 CH2C(CH3)CH3 (1-Propene, 2-methyl-)
1A1 C2V
1910171554
InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3 INChIKey=VQTUBCCKSQIDNK-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1208 |
|
0.1208 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.4666 |
|
1.4666 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9325 |
2.0416 |
|
2.0416 |
0.0000 |
0.9325 |
| H4 |
0.0000 |
-0.9325 |
2.0416 |
|
2.0416 |
0.0000 |
-0.9325 |
| C5 |
0.0000 |
1.2789 |
-0.6807 |
|
-0.6807 |
0.0000 |
1.2789 |
| C6 |
0.0000 |
-1.2789 |
-0.6807 |
|
-0.6807 |
0.0000 |
-1.2789 |
| H7 |
0.0000 |
2.1710 |
-0.0336 |
|
-0.0336 |
0.0000 |
2.1710 |
| H8 |
0.8853 |
1.3339 |
-1.3429 |
|
-1.3429 |
0.8853 |
1.3339 |
| H9 |
-0.8853 |
1.3339 |
-1.3429 |
|
-1.3429 |
-0.8853 |
1.3339 |
| H10 |
0.0000 |
-2.1710 |
-0.0336 |
|
-0.0336 |
0.0000 |
-2.1710 |
| H11 |
-0.8853 |
-1.3339 |
-1.3429 |
|
-1.3429 |
-0.8853 |
-1.3339 |
| H12 |
0.8853 |
-1.3339 |
-1.3429 |
|
-1.3429 |
0.8853 |
-1.3339 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3459 |
2.1352 |
2.1352 |
1.5093 |
1.5093 |
2.1764 |
2.1692 |
2.1692 |
2.1764 |
2.1692 |
2.1692 |
| C2 |
1.3459 |
|
1.0955 |
1.0955 |
2.4993 |
2.4993 |
2.6389 |
3.2337 |
3.2337 |
2.6389 |
3.2337 |
3.2337 |
| H3 |
2.1352 |
1.0955 |
| 1.8649 |
2.7443 |
3.5073 |
2.4167 |
3.5214 |
3.5214 |
3.7333 |
4.1684 |
4.1684 |
| H4 |
2.1352 |
1.0955 |
1.8649 |
| 3.5073 |
2.7443 |
3.7333 |
4.1684 |
4.1684 |
2.4167 |
3.5214 |
3.5214 |
| C5 |
1.5093 |
2.4993 |
2.7443 |
3.5073 |
| 2.5578 |
1.1021 |
1.1069 |
1.1069 |
3.5100 |
2.8371 |
2.8371 |
| C6 |
1.5093 |
2.4993 |
3.5073 |
2.7443 |
2.5578 |
| 3.5100 |
2.8371 |
2.8371 |
1.1021 |
1.1069 |
1.1069 |
| H7 |
2.1764 |
2.6389 |
2.4167 |
3.7333 |
1.1021 |
3.5100 |
| 1.7885 |
1.7885 |
4.3419 |
3.8448 |
3.8448 |
| H8 |
2.1692 |
3.2337 |
3.5214 |
4.1684 |
1.1069 |
2.8371 |
1.7885 |
| 1.7705 |
3.8448 |
3.2019 |
2.6678 |
| H9 |
2.1692 |
3.2337 |
3.5214 |
4.1684 |
1.1069 |
2.8371 |
1.7885 |
1.7705 |
| 3.8448 |
2.6678 |
3.2019 |
| H10 |
2.1764 |
2.6389 |
3.7333 |
2.4167 |
3.5100 |
1.1021 |
4.3419 |
3.8448 |
3.8448 |
| 1.7885 |
1.7885 |
| H11 |
2.1692 |
3.2337 |
4.1684 |
3.5214 |
2.8371 |
1.1069 |
3.8448 |
3.2019 |
2.6678 |
1.7885 |
| 1.7705 |
| H12 |
2.1692 |
3.2337 |
4.1684 |
3.5214 |
2.8371 |
1.1069 |
3.8448 |
2.6678 |
3.2019 |
1.7885 |
1.7705 |
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Maximum atom distance is 4.3419Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C5 |
122.075 |
|
C2 |
C1 |
C6 |
122.075 |
|
C5 |
C1 |
C6 |
115.850 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H3 |
121.659 |
|
C1 |
C2 |
H4 |
121.659 |
|
C1 |
C5 |
H7 |
111.967 |
|
C1 |
C5 |
H8 |
111.088 |
|
C1 |
C5 |
H9 |
111.088 |
|
C1 |
C6 |
H10 |
111.967 |
|
C1 |
C6 |
H11 |
111.088 |
|
C1 |
C6 |
H12 |
111.088 |
|
H3 |
C2 |
H4 |
116.683 |
|
H7 |
C5 |
H8 |
108.124 |
|
H7 |
C5 |
H9 |
108.124 |
|
H8 |
C5 |
H9 |
106.214 |
|
H10 |
C6 |
H11 |
108.124 |
|
H10 |
C6 |
H12 |
108.124 |
|
H11 |
C6 |
H12 |
106.214 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.