|
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
wB97X-D/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.2730 |
-0.3562 |
0.0000 |
|
-2.2980 |
0.1124 |
0.0000 |
| H2 |
2.7900 |
-1.3211 |
0.0000 |
|
-2.9147 |
1.0169 |
0.0000 |
| H3 |
2.5952 |
0.2016 |
0.8869 |
|
-2.5590 |
-0.4765 |
0.8869 |
| H4 |
2.5952 |
0.2016 |
-0.8869 |
|
-2.5590 |
-0.4765 |
-0.8869 |
| C5 |
0.7506 |
-0.5521 |
0.0000 |
|
-0.8051 |
0.4692 |
0.0000 |
| H6 |
0.4440 |
-1.1327 |
-0.8768 |
|
-0.5619 |
1.0790 |
-0.8768 |
| H7 |
0.4440 |
-1.1327 |
0.8768 |
|
-0.5619 |
1.0790 |
0.8768 |
| C8 |
0.0000 |
0.7798 |
0.0000 |
|
0.0829 |
-0.7753 |
0.0000 |
| H9 |
0.2693 |
1.3859 |
0.8786 |
|
-0.1204 |
-1.4067 |
0.8786 |
| H10 |
0.2693 |
1.3859 |
-0.8786 |
|
-0.1204 |
-1.4067 |
-0.8786 |
| C11 |
-1.4972 |
0.5962 |
0.0000 |
|
1.5521 |
-0.4336 |
0.0000 |
| H12 |
-2.0652 |
1.5458 |
0.0000 |
|
2.2179 |
-1.3174 |
0.0000 |
| O13 |
-2.0625 |
-0.4925 |
0.0000 |
|
1.9985 |
0.7091 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
O13 |
| C1 |
|
1.0947 |
1.0962 |
1.0962 |
1.5350 |
2.1719 |
2.1719 |
2.5411 |
2.7967 |
2.7967 |
3.8887 |
4.7369 |
4.3377 |
| H2 |
1.0947 |
| 1.7730 |
1.7730 |
2.1796 |
2.5116 |
2.5116 |
3.4925 |
3.8018 |
3.8018 |
4.6964 |
5.6385 |
4.9228 |
| H3 |
1.0962 |
1.7730 |
| 1.7738 |
2.1811 |
3.0852 |
2.5314 |
2.8028 |
2.6100 |
3.1510 |
4.2060 |
4.9308 |
4.7920 |
| H4 |
1.0962 |
1.7730 |
1.7738 |
| 2.1811 |
2.5314 |
3.0852 |
2.8028 |
3.1510 |
2.6100 |
4.2060 |
4.9308 |
4.7920 |
| C5 |
1.5350 |
2.1796 |
2.1811 |
2.1811 |
|
1.0954 |
1.0954 |
1.5288 |
2.1816 |
2.1816 |
2.5242 |
3.5115 |
2.8138 |
| H6 |
2.1719 |
2.5116 |
3.0852 |
2.5314 |
1.0954 |
| 1.7536 |
2.1502 |
3.0749 |
2.5246 |
2.7434 |
3.7735 |
2.7315 |
| H7 |
2.1719 |
2.5116 |
2.5314 |
3.0852 |
1.0954 |
1.7536 |
| 2.1502 |
2.5246 |
3.0749 |
2.7434 |
3.7735 |
2.7315 |
| C8 |
2.5411 |
3.4925 |
2.8028 |
2.8028 |
1.5288 |
2.1502 |
2.1502 |
|
1.1009 |
1.1009 |
1.5084 |
2.2027 |
2.4234 |
| H9 |
2.7967 |
3.8018 |
2.6100 |
3.1510 |
2.1816 |
3.0749 |
2.5246 |
1.1009 |
| 1.7573 |
2.1251 |
2.4996 |
3.1206 |
| H10 |
2.7967 |
3.8018 |
3.1510 |
2.6100 |
2.1816 |
2.5246 |
3.0749 |
1.1009 |
1.7573 |
| 2.1251 |
2.4996 |
3.1206 |
| C11 |
3.8887 |
4.6964 |
4.2060 |
4.2060 |
2.5242 |
2.7434 |
2.7434 |
1.5084 |
2.1251 |
2.1251 |
|
1.1065 |
1.2268 |
| H12 |
4.7369 |
5.6385 |
4.9308 |
4.9308 |
3.5115 |
3.7735 |
3.7735 |
2.2027 |
2.4996 |
2.4996 |
1.1065 |
| 2.0384 |
| O13 |
4.3377 |
4.9228 |
4.7920 |
4.7920 |
2.8138 |
2.7315 |
2.7315 |
2.4234 |
3.1206 |
3.1206 |
1.2268 |
2.0384 |
|
Maximum atom distance is 5.6385Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C8 |
112.070 |
|
C5 |
C8 |
C11 |
112.415 |
|
C8 |
C11 |
O13 |
124.429 |
|
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 |
108.047 |
|
H2 |
C1 |
H4 |
108.047 |
|
H2 |
C1 |
C5 |
110.846 |
|
H3 |
C1 |
H4 |
108.016 |
|
H3 |
C1 |
C5 |
110.882 |
|
H4 |
C1 |
C5 |
110.882 |
|
C5 |
C8 |
H9 |
111.072 |
|
C5 |
C8 |
H10 |
111.072 |
|
H6 |
C5 |
H7 |
106.352 |
|
H6 |
C5 |
C8 |
108.922 |
|
H7 |
C5 |
C8 |
108.922 |
|
C8 |
C11 |
H12 |
113.898 |
|
H9 |
C8 |
H10 |
105.903 |
|
H9 |
C8 |
C11 |
108.049 |
|
H10 |
C8 |
C11 |
108.049 |
|
H12 |
C11 |
O13 |
121.673 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.