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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 CHOCH2CH2CH3 (Butanal)
1A' CS
1910171554
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 INChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.2821 |
-0.3659 |
0.0000 |
|
-2.3082 |
0.1183 |
0.0000 |
| H2 |
2.7921 |
-1.3353 |
0.0000 |
|
-2.9196 |
1.0271 |
0.0000 |
| H3 |
2.6065 |
0.1901 |
0.8877 |
|
-2.5709 |
-0.4695 |
0.8877 |
| H4 |
2.6065 |
0.1901 |
-0.8877 |
|
-2.5709 |
-0.4695 |
-0.8877 |
| C5 |
0.7524 |
-0.5546 |
0.0000 |
|
-0.8077 |
0.4704 |
0.0000 |
| H6 |
0.4425 |
-1.1325 |
-0.8779 |
|
-0.5618 |
1.0783 |
-0.8779 |
| H7 |
0.4425 |
-1.1325 |
0.8779 |
|
-0.5618 |
1.0783 |
0.8779 |
| C8 |
0.0000 |
0.7862 |
0.0000 |
|
0.0846 |
-0.7816 |
0.0000 |
| H9 |
0.2713 |
1.3909 |
0.8796 |
|
-0.1200 |
-1.4120 |
0.8796 |
| H10 |
0.2713 |
1.3909 |
-0.8796 |
|
-0.1200 |
-1.4120 |
-0.8796 |
| C11 |
-1.5034 |
0.6029 |
0.0000 |
|
1.5595 |
-0.4377 |
0.0000 |
| H12 |
-2.0744 |
1.5535 |
0.0000 |
|
2.2295 |
-1.3213 |
0.0000 |
| O13 |
-2.0681 |
-0.4909 |
0.0000 |
|
2.0033 |
0.7105 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
O13 |
| C1 |
|
1.0953 |
1.0965 |
1.0965 |
1.5412 |
2.1777 |
2.1777 |
2.5564 |
2.8113 |
2.8113 |
3.9075 |
4.7606 |
4.3520 |
| H2 |
1.0953 |
| 1.7746 |
1.7746 |
2.1840 |
2.5164 |
2.5164 |
3.5067 |
3.8158 |
3.8158 |
4.7125 |
5.6593 |
4.9331 |
| H3 |
1.0965 |
1.7746 |
| 1.7754 |
2.1863 |
3.0901 |
2.5361 |
2.8173 |
2.6258 |
3.1652 |
4.2249 |
4.9556 |
4.8066 |
| H4 |
1.0965 |
1.7746 |
1.7754 |
| 2.1863 |
2.5361 |
3.0901 |
2.8173 |
3.1652 |
2.6258 |
4.2249 |
4.9556 |
4.8066 |
| C5 |
1.5412 |
2.1840 |
2.1863 |
2.1863 |
|
1.0957 |
1.0957 |
1.5375 |
2.1887 |
2.1887 |
2.5355 |
3.5264 |
2.8213 |
| H6 |
2.1777 |
2.5164 |
3.0901 |
2.5361 |
1.0957 |
| 1.7557 |
2.1559 |
3.0798 |
2.5292 |
2.7511 |
3.7842 |
2.7360 |
| H7 |
2.1777 |
2.5164 |
2.5361 |
3.0901 |
1.0957 |
1.7557 |
| 2.1559 |
2.5292 |
3.0798 |
2.7511 |
3.7842 |
2.7360 |
| C8 |
2.5564 |
3.5067 |
2.8173 |
2.8173 |
1.5375 |
2.1559 |
2.1559 |
|
1.1013 |
1.1013 |
1.5145 |
2.2118 |
2.4306 |
| H9 |
2.8113 |
3.8158 |
2.6258 |
3.1652 |
2.1887 |
3.0798 |
2.5292 |
1.1013 |
| 1.7592 |
2.1317 |
2.5105 |
3.1285 |
| H10 |
2.8113 |
3.8158 |
3.1652 |
2.6258 |
2.1887 |
2.5292 |
3.0798 |
1.1013 |
1.7592 |
| 2.1317 |
2.5105 |
3.1285 |
| C11 |
3.9075 |
4.7125 |
4.2249 |
4.2249 |
2.5355 |
2.7511 |
2.7511 |
1.5145 |
2.1317 |
2.1317 |
|
1.1089 |
1.2309 |
| H12 |
4.7606 |
5.6593 |
4.9556 |
4.9556 |
3.5264 |
3.7842 |
3.7842 |
2.2118 |
2.5105 |
2.5105 |
1.1089 |
| 2.0443 |
| O13 |
4.3520 |
4.9331 |
4.8066 |
4.8066 |
2.8213 |
2.7360 |
2.7360 |
2.4306 |
3.1285 |
3.1285 |
1.2309 |
2.0443 |
|
Maximum atom distance is 5.6593Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C8 |
112.268 |
|
C5 |
C8 |
C11 |
112.349 |
|
C8 |
C11 |
O13 |
124.259 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.199 |
|
C1 |
C5 |
H7 |
110.199 |
|
H2 |
C1 |
H3 |
108.121 |
|
H2 |
C1 |
H4 |
108.121 |
|
H2 |
C1 |
C5 |
110.719 |
|
H3 |
C1 |
H4 |
108.101 |
|
H3 |
C1 |
C5 |
110.835 |
|
H4 |
C1 |
C5 |
110.835 |
|
C5 |
C8 |
H9 |
110.995 |
|
C5 |
C8 |
H10 |
110.995 |
|
H6 |
C5 |
H7 |
106.486 |
|
H6 |
C5 |
C8 |
108.752 |
|
H7 |
C5 |
C8 |
108.752 |
|
C8 |
C11 |
H12 |
114.043 |
|
H9 |
C8 |
H10 |
106.005 |
|
H9 |
C8 |
C11 |
108.116 |
|
H10 |
C8 |
C11 |
108.116 |
|
H12 |
C11 |
O13 |
121.698 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.