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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 CH2CHCH3 (Propene)
1A' CS
1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1482 |
-0.5101 |
0.0000 |
|
-1.2450 |
-0.1689 |
0.0000 |
C2 |
0.0000 |
0.4867 |
0.0000 |
|
0.1360 |
0.4673 |
0.0000 |
C3 |
1.2984 |
0.1480 |
0.0000 |
|
1.2881 |
-0.2208 |
0.0000 |
H4 |
1.6157 |
-0.8921 |
0.0000 |
|
1.3020 |
-1.3081 |
0.0000 |
H5 |
2.0869 |
0.8943 |
0.0000 |
|
2.2537 |
0.2754 |
0.0000 |
H6 |
-0.2812 |
1.5390 |
0.0000 |
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0.1601 |
1.5562 |
0.0000 |
H7 |
-0.7621 |
-1.5356 |
0.0000 |
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-1.1609 |
-1.2614 |
0.0000 |
H8 |
-1.7803 |
-0.3766 |
0.8861 |
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-1.8146 |
0.1359 |
0.8861 |
H9 |
-1.7803 |
-0.3766 |
-0.8861 |
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-1.8146 |
0.1359 |
-0.8861 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5206 |
2.5336 |
2.7902 |
3.5268 |
2.2250 |
1.0957 |
1.0965 |
1.0965 |
C2 |
1.5206 |
|
1.3419 |
2.1241 |
2.1263 |
1.0892 |
2.1611 |
2.1679 |
2.1679 |
C3 |
2.5336 |
1.3419 |
|
1.0874 |
1.0857 |
2.1048 |
2.6609 |
3.2464 |
3.2464 |
H4 |
2.7902 |
2.1241 |
1.0874 |
| 1.8475 |
3.0835 |
2.4634 |
3.5473 |
3.5473 |
H5 |
3.5268 |
2.1263 |
1.0857 |
1.8475 |
| 2.4543 |
3.7445 |
4.1660 |
4.1660 |
H6 |
2.2250 |
1.0892 |
2.1048 |
3.0835 |
2.4543 |
| 3.1119 |
2.5888 |
2.5888 |
H7 |
1.0957 |
2.1611 |
2.6609 |
2.4634 |
3.7445 |
3.1119 |
| 1.7790 |
1.7790 |
H8 |
1.0965 |
2.1679 |
3.2464 |
3.5473 |
4.1660 |
2.5888 |
1.7790 |
| 1.7722 |
H9 |
1.0965 |
2.1679 |
3.2464 |
3.5473 |
4.1660 |
2.5888 |
1.7790 |
1.7722 |
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Maximum atom distance is 4.1660Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.417 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.001 |
|
C2 |
C1 |
H7 |
110.330 |
C2 |
C1 |
H8 |
110.822 |
|
C2 |
C1 |
H9 |
110.822 |
C2 |
C3 |
H4 |
121.586 |
|
C2 |
C3 |
H5 |
121.952 |
C3 |
C2 |
H6 |
119.582 |
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H4 |
C3 |
H5 |
116.461 |
H7 |
C1 |
H8 |
108.481 |
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H7 |
C1 |
H9 |
108.481 |
H8 |
C1 |
H9 |
107.815 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.