|
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 C5H10O (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
MP2/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8108 |
-2.0894 |
0.0000 |
|
-1.4915 |
1.6729 |
0.0000 |
| C2 |
-0.3812 |
-1.1489 |
0.0000 |
|
-1.1965 |
0.1835 |
0.0000 |
| C3 |
0.0000 |
0.3457 |
0.0000 |
|
0.3078 |
-0.1573 |
0.0000 |
| C4 |
-1.2354 |
1.2760 |
0.0000 |
|
0.5739 |
-1.6808 |
0.0000 |
| C5 |
-0.8526 |
2.7734 |
0.0000 |
|
2.0815 |
-2.0214 |
0.0000 |
| O6 |
2.0128 |
-1.7094 |
0.0000 |
|
-0.6061 |
2.5702 |
0.0000 |
| H7 |
0.5768 |
-3.1711 |
0.0000 |
|
-2.5611 |
1.9568 |
0.0000 |
| H8 |
-1.0045 |
-1.3897 |
0.8805 |
|
-1.6946 |
-0.2620 |
0.8805 |
| H9 |
-1.0045 |
-1.3897 |
-0.8805 |
|
-1.6946 |
-0.2620 |
-0.8805 |
| H10 |
0.6257 |
0.5611 |
-0.8805 |
|
0.7844 |
0.3018 |
-0.8805 |
| H11 |
0.6257 |
0.5611 |
0.8805 |
|
0.7844 |
0.3018 |
0.8805 |
| H12 |
-1.8568 |
1.0540 |
0.8839 |
|
0.0935 |
-2.1331 |
0.8839 |
| H13 |
-1.8568 |
1.0540 |
-0.8839 |
|
0.0935 |
-2.1331 |
-0.8839 |
| H14 |
-1.7466 |
3.4124 |
0.0000 |
|
2.2436 |
-3.1083 |
0.0000 |
| H15 |
-0.2554 |
3.0213 |
-0.8895 |
|
2.5740 |
-1.6024 |
-0.8895 |
| H16 |
-0.2554 |
3.0213 |
0.8895 |
|
2.5740 |
-1.6024 |
0.8895 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5183 |
2.5665 |
3.9386 |
5.1394 |
1.2606 |
1.1067 |
2.1355 |
2.1355 |
2.7990 |
2.7990 |
4.2164 |
4.2164 |
6.0671 |
5.2959 |
5.2959 |
| C2 |
1.5183 |
|
1.5424 |
2.5710 |
3.9505 |
2.4587 |
2.2376 |
1.1054 |
1.1054 |
2.1710 |
2.1710 |
2.7949 |
2.7949 |
4.7613 |
4.2658 |
4.2658 |
| C3 |
2.5665 |
1.5424 |
|
1.5465 |
2.5731 |
2.8766 |
3.5638 |
2.1900 |
2.1900 |
1.1014 |
1.1014 |
2.1750 |
2.1750 |
3.5292 |
2.8311 |
2.8311 |
| C4 |
3.9386 |
2.5710 |
1.5465 |
|
1.5456 |
4.4118 |
4.8022 |
2.8168 |
2.8168 |
2.1794 |
2.1794 |
1.1030 |
1.1030 |
2.1967 |
2.1904 |
2.1904 |
| C5 |
5.1394 |
3.9505 |
2.5731 |
1.5456 |
| 5.3203 |
6.1139 |
4.2579 |
4.2579 |
2.8026 |
2.8026 |
2.1785 |
2.1785 |
1.0989 |
1.0997 |
1.0997 |
| O6 |
1.2606 |
2.4587 |
2.8766 |
4.4118 |
5.3203 |
| 2.0490 |
3.1594 |
3.1594 |
2.8026 |
2.8026 |
4.8365 |
4.8365 |
6.3535 |
5.3212 |
5.3212 |
| H7 |
1.1067 |
2.2376 |
3.5638 |
4.8022 |
6.1139 |
2.0490 |
| 2.5396 |
2.5396 |
3.8350 |
3.8350 |
4.9553 |
4.9553 |
6.9815 |
6.3110 |
6.3110 |
| H8 |
2.1355 |
1.1054 |
2.1900 |
2.8168 |
4.2579 |
3.1594 |
2.5396 |
| 1.7610 |
3.0926 |
2.5423 |
2.5881 |
3.1323 |
4.9382 |
4.8115 |
4.4741 |
| H9 |
2.1355 |
1.1054 |
2.1900 |
2.8168 |
4.2579 |
3.1594 |
2.5396 |
1.7610 |
| 2.5423 |
3.0926 |
3.1323 |
2.5881 |
4.9382 |
4.4741 |
4.8115 |
| H10 |
2.7990 |
2.1710 |
1.1014 |
2.1794 |
2.8026 |
2.8026 |
3.8350 |
3.0926 |
2.5423 |
| 1.7609 |
3.0852 |
2.5310 |
3.8122 |
2.6132 |
3.1562 |
| H11 |
2.7990 |
2.1710 |
1.1014 |
2.1794 |
2.8026 |
2.8026 |
3.8350 |
2.5423 |
3.0926 |
1.7609 |
| 2.5310 |
3.0852 |
3.8122 |
3.1562 |
2.6132 |
| H12 |
4.2164 |
2.7949 |
2.1750 |
1.1030 |
2.1785 |
4.8365 |
4.9553 |
2.5881 |
3.1323 |
3.0852 |
2.5310 |
| 1.7678 |
2.5210 |
3.0951 |
2.5367 |
| H13 |
4.2164 |
2.7949 |
2.1750 |
1.1030 |
2.1785 |
4.8365 |
4.9553 |
3.1323 |
2.5881 |
2.5310 |
3.0852 |
1.7678 |
| 2.5210 |
2.5367 |
3.0951 |
| H14 |
6.0671 |
4.7613 |
3.5292 |
2.1967 |
1.0989 |
6.3535 |
6.9815 |
4.9382 |
4.9382 |
3.8122 |
3.8122 |
2.5210 |
2.5210 |
| 1.7799 |
1.7799 |
| H15 |
5.2959 |
4.2658 |
2.8311 |
2.1904 |
1.0997 |
5.3212 |
6.3110 |
4.8115 |
4.4741 |
2.6132 |
3.1562 |
3.0951 |
2.5367 |
1.7799 |
| 1.7789 |
| H16 |
5.2959 |
4.2658 |
2.8311 |
2.1904 |
1.0997 |
5.3212 |
6.3110 |
4.4741 |
4.8115 |
3.1562 |
2.6132 |
2.5367 |
3.0951 |
1.7799 |
1.7789 |
|
Maximum atom distance is 6.9815Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.967 |
|
C2 |
C1 |
O6 |
124.184 |
|
C2 |
C3 |
C4 |
112.673 |
|
C3 |
C4 |
C5 |
112.638 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.927 |
|
C1 |
C2 |
H9 |
107.927 |
|
C2 |
C1 |
H7 |
116.070 |
|
C2 |
C3 |
H10 |
109.262 |
|
C2 |
C3 |
H11 |
109.262 |
|
C3 |
C2 |
H8 |
110.513 |
|
C3 |
C2 |
H9 |
110.513 |
|
C3 |
C4 |
H12 |
109.207 |
|
C3 |
C4 |
H13 |
109.207 |
|
C4 |
C3 |
H10 |
109.643 |
|
C4 |
C3 |
H11 |
109.643 |
|
C4 |
C5 |
H14 |
111.213 |
|
C4 |
C5 |
H15 |
110.666 |
|
C4 |
C5 |
H16 |
110.666 |
|
C5 |
C4 |
H12 |
109.543 |
|
C5 |
C4 |
H13 |
109.543 |
|
O6 |
C1 |
H7 |
119.746 |
|
H8 |
C2 |
H9 |
105.608 |
|
H10 |
C3 |
H11 |
106.145 |
|
H12 |
C4 |
H13 |
106.515 |
|
H14 |
C5 |
H15 |
108.105 |
|
H14 |
C5 |
H16 |
108.105 |
|
H15 |
C5 |
H16 |
107.969 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.