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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHOCHCHCH3 (2-Butenal)
1A' CS
1910171554
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 INChIKey=MLUCVPSAIODCQM-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3988 |
-0.5011 |
0.0000 |
|
2.4419 |
0.2051 |
0.0000 |
| C2 |
0.9070 |
-0.6621 |
0.0000 |
|
1.0583 |
-0.3753 |
0.0000 |
| C3 |
0.0000 |
0.3400 |
0.0000 |
|
-0.0971 |
0.3258 |
0.0000 |
| C4 |
-1.4536 |
0.0620 |
0.0000 |
|
-1.4107 |
-0.3559 |
0.0000 |
| O5 |
-2.3274 |
0.9157 |
0.0000 |
|
-2.4920 |
0.2126 |
0.0000 |
| H6 |
-1.7045 |
-1.0359 |
0.0000 |
|
-1.3375 |
-1.4797 |
0.0000 |
| H7 |
0.2933 |
1.3969 |
0.0000 |
|
-0.1180 |
1.4224 |
0.0000 |
| H8 |
0.5361 |
-1.6986 |
0.0000 |
|
0.9990 |
-1.4747 |
0.0000 |
| H9 |
2.6952 |
0.5595 |
0.0000 |
|
2.4230 |
1.3062 |
0.0000 |
| H10 |
2.8433 |
-0.9902 |
0.8855 |
|
3.0077 |
-0.1366 |
0.8855 |
| H11 |
2.8433 |
-0.9902 |
-0.8855 |
|
3.0077 |
-0.1366 |
-0.8855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5004 |
2.5419 |
3.8933 |
4.9340 |
4.1380 |
2.8346 |
2.2144 |
1.1013 |
1.1050 |
1.1050 |
| C2 |
1.5004 |
|
1.3515 |
2.4692 |
3.5987 |
2.6381 |
2.1484 |
1.1009 |
2.1657 |
2.1543 |
2.1543 |
| C3 |
2.5419 |
1.3515 |
|
1.4800 |
2.3976 |
2.1905 |
1.0968 |
2.1079 |
2.7042 |
3.2616 |
3.2616 |
| C4 |
3.8933 |
2.4692 |
1.4800 |
|
1.2217 |
1.1262 |
2.1986 |
2.6568 |
4.1786 |
4.5117 |
4.5117 |
| O5 |
4.9340 |
3.5987 |
2.3976 |
1.2217 |
| 2.0487 |
2.6645 |
3.8774 |
5.0353 |
5.5815 |
5.5815 |
| H6 |
4.1380 |
2.6381 |
2.1905 |
1.1262 |
2.0487 |
| 3.1479 |
2.3365 |
4.6801 |
4.6335 |
4.6335 |
| H7 |
2.8346 |
2.1484 |
1.0968 |
2.1986 |
2.6645 |
3.1479 |
| 3.1050 |
2.5437 |
3.6034 |
3.6034 |
| H8 |
2.2144 |
1.1009 |
2.1079 |
2.6568 |
3.8774 |
2.3365 |
3.1050 |
| 3.1243 |
2.5709 |
2.5709 |
| H9 |
1.1013 |
2.1657 |
2.7042 |
4.1786 |
5.0353 |
4.6801 |
2.5437 |
3.1243 |
| 1.7910 |
1.7910 |
| H10 |
1.1050 |
2.1543 |
3.2616 |
4.5117 |
5.5815 |
4.6335 |
3.6034 |
2.5709 |
1.7910 |
| 1.7709 |
| H11 |
1.1050 |
2.1543 |
3.2616 |
4.5117 |
5.5815 |
4.6335 |
3.6034 |
2.5709 |
1.7910 |
1.7709 |
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Maximum atom distance is 5.5815Å
between atoms O5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.991 |
|
C2 |
C3 |
C4 |
121.323 |
|
C3 |
C4 |
O5 |
124.837 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.848 |
|
C2 |
C1 |
H9 |
111.778 |
|
C2 |
C1 |
H10 |
110.643 |
|
C2 |
C1 |
H11 |
110.643 |
|
C2 |
C3 |
H7 |
122.341 |
|
C3 |
C2 |
H8 |
118.161 |
|
C3 |
C4 |
H6 |
113.698 |
|
C4 |
C3 |
H7 |
116.336 |
|
O5 |
C4 |
H6 |
121.466 |
|
H9 |
C1 |
H10 |
108.541 |
|
H9 |
C1 |
H11 |
108.541 |
|
H10 |
C1 |
H11 |
106.519 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.