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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 CHOCH2CH2CH3 (Butanal)
1A' CS
1910171554
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 INChIKey=ZTQSAGDEMFDKMZ-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 |
2.2887 |
-0.3558 |
0.0000 |
|
-2.3119 |
0.1411 |
0.0000 |
| H2 |
2.8002 |
-1.3243 |
0.0000 |
|
-2.9113 |
1.0577 |
0.0000 |
| H3 |
2.6060 |
0.2021 |
0.8883 |
|
-2.5759 |
-0.4439 |
0.8883 |
| H4 |
2.6060 |
0.2021 |
-0.8883 |
|
-2.5759 |
-0.4439 |
-0.8883 |
| C5 |
0.7527 |
-0.5487 |
0.0000 |
|
-0.8005 |
0.4763 |
0.0000 |
| H6 |
0.4452 |
-1.1252 |
-0.8792 |
|
-0.5481 |
1.0788 |
-0.8792 |
| H7 |
0.4452 |
-1.1252 |
0.8792 |
|
-0.5481 |
1.0788 |
0.8792 |
| C8 |
0.0000 |
0.7986 |
0.0000 |
|
0.0744 |
-0.7951 |
0.0000 |
| H9 |
0.2742 |
1.3953 |
0.8827 |
|
-0.1431 |
-1.4148 |
0.8827 |
| H10 |
0.2742 |
1.3953 |
-0.8827 |
|
-0.1431 |
-1.4148 |
-0.8827 |
| C11 |
-1.5104 |
0.6035 |
0.0000 |
|
1.5600 |
-0.4602 |
0.0000 |
| H12 |
-2.1009 |
1.5379 |
0.0000 |
|
2.2350 |
-1.3355 |
0.0000 |
| O13 |
-2.0670 |
-0.5179 |
0.0000 |
|
2.0098 |
0.7081 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
O13 |
| C1 |
|
1.0952 |
1.0959 |
1.0959 |
1.5480 |
2.1825 |
2.1825 |
2.5633 |
2.8113 |
2.8113 |
3.9183 |
4.7806 |
4.3587 |
| H2 |
1.0952 |
| 1.7767 |
1.7767 |
2.1895 |
2.5216 |
2.5216 |
3.5139 |
3.8152 |
3.8152 |
4.7220 |
5.6756 |
4.9335 |
| H3 |
1.0959 |
1.7767 |
| 1.7765 |
2.1881 |
3.0911 |
2.5359 |
2.8171 |
2.6194 |
3.1618 |
4.2302 |
4.9727 |
4.8108 |
| H4 |
1.0959 |
1.7767 |
1.7765 |
| 2.1881 |
2.5359 |
3.0911 |
2.8171 |
3.1618 |
2.6194 |
4.2302 |
4.9727 |
4.8108 |
| C5 |
1.5480 |
2.1895 |
2.1881 |
2.1881 |
|
1.0954 |
1.0954 |
1.5433 |
2.1880 |
2.1880 |
2.5395 |
3.5351 |
2.8198 |
| H6 |
2.1825 |
2.5216 |
3.0911 |
2.5359 |
1.0954 |
| 1.7584 |
2.1615 |
3.0800 |
2.5263 |
2.7542 |
3.7878 |
2.7300 |
| H7 |
2.1825 |
2.5216 |
2.5359 |
3.0911 |
1.0954 |
1.7584 |
| 2.1615 |
2.5263 |
3.0800 |
2.7542 |
3.7878 |
2.7300 |
| C8 |
2.5633 |
3.5139 |
2.8171 |
2.8171 |
1.5433 |
2.1615 |
2.1615 |
|
1.1002 |
1.1002 |
1.5229 |
2.2272 |
2.4506 |
| H9 |
2.8113 |
3.8152 |
2.6194 |
3.1618 |
2.1880 |
3.0800 |
2.5263 |
1.1002 |
| 1.7654 |
2.1426 |
2.5378 |
3.1497 |
| H10 |
2.8113 |
3.8152 |
3.1618 |
2.6194 |
2.1880 |
2.5263 |
3.0800 |
1.1002 |
1.7654 |
| 2.1426 |
2.5378 |
3.1497 |
| C11 |
3.9183 |
4.7220 |
4.2302 |
4.2302 |
2.5395 |
2.7542 |
2.7542 |
1.5229 |
2.1426 |
2.1426 |
|
1.1053 |
1.2519 |
| H12 |
4.7806 |
5.6756 |
4.9727 |
4.9727 |
3.5351 |
3.7878 |
3.7878 |
2.2272 |
2.5378 |
2.5378 |
1.1053 |
| 2.0560 |
| O13 |
4.3587 |
4.9335 |
4.8108 |
4.8108 |
2.8198 |
2.7300 |
2.7300 |
2.4506 |
3.1497 |
3.1497 |
1.2519 |
2.0560 |
|
Maximum atom distance is 5.6756Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C8 |
112.030 |
|
C5 |
C8 |
C11 |
111.828 |
|
C8 |
C11 |
O13 |
123.760 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.127 |
|
C1 |
C5 |
H7 |
110.127 |
|
H2 |
C1 |
H3 |
108.357 |
|
H2 |
C1 |
H4 |
108.357 |
|
H2 |
C1 |
C5 |
110.684 |
|
H3 |
C1 |
H4 |
108.293 |
|
H3 |
C1 |
C5 |
110.534 |
|
H4 |
C1 |
C5 |
110.534 |
|
C5 |
C8 |
H9 |
110.607 |
|
C5 |
C8 |
H10 |
110.607 |
|
H6 |
C5 |
H7 |
106.770 |
|
H6 |
C5 |
C8 |
108.816 |
|
H7 |
C5 |
C8 |
108.816 |
|
C8 |
C11 |
H12 |
114.929 |
|
H9 |
C8 |
H10 |
106.704 |
|
H9 |
C8 |
C11 |
108.462 |
|
H10 |
C8 |
C11 |
108.462 |
|
H12 |
C11 |
O13 |
121.311 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.