|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHOCH2CH2CH3 (Butanal)
1A' CS
1910171554
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 INChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
HF/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.2765 |
-0.3671 |
0.0000 |
|
-2.3032 |
0.1100 |
0.0000 |
| H2 |
2.7967 |
-1.3173 |
0.0000 |
|
-2.9266 |
0.9960 |
0.0000 |
| H3 |
2.5993 |
0.1857 |
0.8762 |
|
-2.5622 |
-0.4755 |
0.8762 |
| H4 |
2.5993 |
0.1857 |
-0.8762 |
|
-2.5622 |
-0.4755 |
-0.8762 |
| C5 |
0.7657 |
-0.5735 |
0.0000 |
|
-0.8250 |
0.4842 |
0.0000 |
| H6 |
0.4719 |
-1.1550 |
-0.8658 |
|
-0.5982 |
1.0950 |
-0.8658 |
| H7 |
0.4719 |
-1.1550 |
0.8658 |
|
-0.5982 |
1.0950 |
0.8658 |
| C8 |
0.0000 |
0.7420 |
0.0000 |
|
0.0830 |
-0.7373 |
0.0000 |
| H9 |
0.2605 |
1.3493 |
0.8653 |
|
-0.1079 |
-1.3700 |
0.8653 |
| H10 |
0.2605 |
1.3493 |
-0.8653 |
|
-0.1079 |
-1.3700 |
-0.8653 |
| C11 |
-1.4974 |
0.6004 |
0.0000 |
|
1.5552 |
-0.4290 |
0.0000 |
| H12 |
-2.0478 |
1.5497 |
0.0000 |
|
2.2084 |
-1.3108 |
0.0000 |
| O13 |
-2.0851 |
-0.4254 |
0.0000 |
|
2.0243 |
0.6561 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
O13 |
| C1 |
|
1.0833 |
1.0851 |
1.0851 |
1.5248 |
2.1510 |
2.1510 |
2.5323 |
2.7855 |
2.7855 |
3.8959 |
4.7301 |
4.3619 |
| H2 |
1.0833 |
| 1.7510 |
1.7510 |
2.1630 |
2.4861 |
2.4861 |
3.4731 |
3.7805 |
3.7805 |
4.7029 |
5.6293 |
4.9626 |
| H3 |
1.0851 |
1.7510 |
| 1.7523 |
2.1694 |
3.0591 |
2.5147 |
2.7988 |
2.6123 |
3.1395 |
4.2098 |
4.9218 |
4.8046 |
| H4 |
1.0851 |
1.7510 |
1.7523 |
| 2.1694 |
2.5147 |
3.0591 |
2.7988 |
3.1395 |
2.6123 |
4.2098 |
4.9218 |
4.8046 |
| C5 |
1.5248 |
2.1630 |
2.1694 |
2.1694 |
|
1.0835 |
1.0835 |
1.5221 |
2.1682 |
2.1682 |
2.5494 |
3.5247 |
2.8546 |
| H6 |
2.1510 |
2.4861 |
3.0591 |
2.5147 |
1.0835 |
| 1.7315 |
2.1380 |
3.0517 |
2.5133 |
2.7765 |
3.7966 |
2.7964 |
| H7 |
2.1510 |
2.4861 |
2.5147 |
3.0591 |
1.0835 |
1.7315 |
| 2.1380 |
2.5133 |
3.0517 |
2.7765 |
3.7966 |
2.7964 |
| C8 |
2.5323 |
3.4731 |
2.7988 |
2.7988 |
1.5221 |
2.1380 |
2.1380 |
|
1.0888 |
1.0888 |
1.5041 |
2.2014 |
2.3896 |
| H9 |
2.7855 |
3.7805 |
2.6123 |
3.1395 |
2.1682 |
3.0517 |
2.5133 |
1.0888 |
| 1.7306 |
2.0976 |
2.4733 |
3.0659 |
| H10 |
2.7855 |
3.7805 |
3.1395 |
2.6123 |
2.1682 |
2.5133 |
3.0517 |
1.0888 |
1.7306 |
| 2.0976 |
2.4733 |
3.0659 |
| C11 |
3.8959 |
4.7029 |
4.2098 |
4.2098 |
2.5494 |
2.7765 |
2.7765 |
1.5041 |
2.0976 |
2.0976 |
|
1.0974 |
1.1821 |
| H12 |
4.7301 |
5.6293 |
4.9218 |
4.9218 |
3.5247 |
3.7966 |
3.7966 |
2.2014 |
2.4733 |
2.4733 |
1.0974 |
| 1.9754 |
| O13 |
4.3619 |
4.9626 |
4.8046 |
4.8046 |
2.8546 |
2.7964 |
2.7964 |
2.3896 |
3.0659 |
3.0659 |
1.1821 |
1.9754 |
|
Maximum atom distance is 5.6293Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C8 |
112.422 |
|
C5 |
C8 |
C11 |
114.798 |
|
C8 |
C11 |
O13 |
125.212 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.955 |
|
C1 |
C5 |
H7 |
109.955 |
|
H2 |
C1 |
H3 |
107.698 |
|
H2 |
C1 |
H4 |
107.698 |
|
H2 |
C1 |
C5 |
110.921 |
|
H3 |
C1 |
H4 |
107.689 |
|
H3 |
C1 |
C5 |
111.330 |
|
H4 |
C1 |
C5 |
111.330 |
|
C5 |
C8 |
H9 |
111.207 |
|
C5 |
C8 |
H10 |
111.207 |
|
H6 |
C5 |
H7 |
106.073 |
|
H6 |
C5 |
C8 |
109.115 |
|
H7 |
C5 |
C8 |
109.115 |
|
C8 |
C11 |
H12 |
114.701 |
|
H9 |
C8 |
H10 |
105.258 |
|
H9 |
C8 |
C11 |
106.902 |
|
H10 |
C8 |
C11 |
106.902 |
|
H12 |
C11 |
O13 |
120.087 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.