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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
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.2460 |
-0.4596 |
0.0000 |
|
2.2892 |
-0.1234 |
0.0000 |
| H2 |
2.7317 |
-1.4352 |
0.0000 |
|
2.9135 |
-1.0166 |
0.0000 |
| H3 |
2.5898 |
0.0840 |
0.8824 |
|
2.5491 |
0.4650 |
0.8824 |
| H4 |
2.5898 |
0.0840 |
-0.8824 |
|
2.5491 |
0.4650 |
-0.8824 |
| C5 |
0.7083 |
-0.6107 |
0.0000 |
|
0.7907 |
-0.4996 |
0.0000 |
| H6 |
0.3896 |
-1.1811 |
-0.8710 |
|
0.5595 |
-1.1107 |
-0.8710 |
| H7 |
0.3896 |
-1.1811 |
0.8710 |
|
0.5595 |
-1.1107 |
0.8710 |
| C8 |
0.0000 |
0.7599 |
0.0000 |
|
-0.1121 |
0.7516 |
0.0000 |
| H9 |
0.2972 |
1.3489 |
0.8719 |
|
0.0950 |
1.3780 |
0.8719 |
| H10 |
0.2972 |
1.3489 |
-0.8719 |
|
0.0950 |
1.3780 |
-0.8719 |
| C11 |
-1.5181 |
0.6812 |
0.0000 |
|
-1.6019 |
0.4499 |
0.0000 |
| H12 |
-2.0510 |
1.6369 |
0.0000 |
|
-2.2700 |
1.3165 |
0.0000 |
| O13 |
-2.1632 |
-0.3647 |
0.0000 |
|
-2.0857 |
-0.6798 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
O13 |
| C1 |
|
1.0898 |
1.0920 |
1.0920 |
1.5451 |
2.1738 |
2.1738 |
2.5557 |
2.7980 |
2.7980 |
3.9332 |
4.7812 |
4.4102 |
| H2 |
1.0898 |
| 1.7626 |
1.7626 |
2.1849 |
2.5118 |
2.5118 |
3.5044 |
3.7998 |
3.7998 |
4.7476 |
5.6844 |
5.0106 |
| H3 |
1.0920 |
1.7626 |
| 1.7649 |
2.1912 |
3.0848 |
2.5380 |
2.8183 |
2.6184 |
3.1518 |
4.2438 |
4.9727 |
4.8550 |
| H4 |
1.0920 |
1.7626 |
1.7649 |
| 2.1912 |
2.5380 |
3.0848 |
2.8183 |
3.1518 |
2.6184 |
4.2438 |
4.9727 |
4.8550 |
| C5 |
1.5451 |
2.1849 |
2.1912 |
2.1912 |
|
1.0889 |
1.0889 |
1.5428 |
2.1839 |
2.1839 |
2.5741 |
3.5589 |
2.8820 |
| H6 |
2.1738 |
2.5118 |
3.0848 |
2.5380 |
1.0889 |
| 1.7421 |
2.1628 |
3.0737 |
2.5317 |
2.8047 |
3.8283 |
2.8181 |
| H7 |
2.1738 |
2.5118 |
2.5380 |
3.0848 |
1.0889 |
1.7421 |
| 2.1628 |
2.5317 |
3.0737 |
2.8047 |
3.8283 |
2.8181 |
| C8 |
2.5557 |
3.5044 |
2.8183 |
2.8183 |
1.5428 |
2.1628 |
2.1628 |
|
1.0934 |
1.0934 |
1.5201 |
2.2307 |
2.4381 |
| H9 |
2.7980 |
3.7998 |
2.6184 |
3.1518 |
2.1839 |
3.0737 |
2.5317 |
1.0934 |
| 1.7438 |
2.1216 |
2.5214 |
3.1226 |
| H10 |
2.7980 |
3.7998 |
3.1518 |
2.6184 |
2.1839 |
2.5317 |
3.0737 |
1.0934 |
1.7438 |
| 2.1216 |
2.5214 |
3.1226 |
| C11 |
3.9332 |
4.7476 |
4.2438 |
4.2438 |
2.5741 |
2.8047 |
2.8047 |
1.5201 |
2.1216 |
2.1216 |
|
1.0942 |
1.2289 |
| H12 |
4.7812 |
5.6844 |
4.9727 |
4.9727 |
3.5589 |
3.8283 |
3.8283 |
2.2307 |
2.5214 |
2.5214 |
1.0942 |
| 2.0047 |
| O13 |
4.4102 |
5.0106 |
4.8550 |
4.8550 |
2.8820 |
2.8181 |
2.8181 |
2.4381 |
3.1226 |
3.1226 |
1.2289 |
2.0047 |
|
Maximum atom distance is 5.6844Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C8 |
111.720 |
|
C5 |
C8 |
C11 |
114.366 |
|
C8 |
C11 |
O13 |
124.630 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.032 |
|
C1 |
C5 |
H7 |
110.032 |
|
H2 |
C1 |
H3 |
107.779 |
|
H2 |
C1 |
H4 |
107.779 |
|
H2 |
C1 |
C5 |
110.856 |
|
H3 |
C1 |
H4 |
107.822 |
|
H3 |
C1 |
C5 |
111.223 |
|
H4 |
C1 |
C5 |
111.223 |
|
C5 |
C8 |
H9 |
110.719 |
|
C5 |
C8 |
H10 |
110.719 |
|
H6 |
C5 |
H7 |
106.250 |
|
H6 |
C5 |
C8 |
109.327 |
|
H7 |
C5 |
C8 |
109.327 |
|
C8 |
C11 |
H12 |
116.184 |
|
H9 |
C8 |
H10 |
105.768 |
|
H9 |
C8 |
C11 |
107.418 |
|
H10 |
C8 |
C11 |
107.418 |
|
H12 |
C11 |
O13 |
119.185 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.