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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H10O (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
BLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8257 |
-2.0929 |
0.0000 |
|
-1.4825 |
1.6923 |
0.0000 |
| C2 |
-0.3650 |
-1.1470 |
0.0000 |
|
-1.1868 |
0.2007 |
0.0000 |
| C3 |
0.0000 |
0.3549 |
0.0000 |
|
0.3155 |
-0.1625 |
0.0000 |
| C4 |
-1.2445 |
1.2816 |
0.0000 |
|
0.5696 |
-1.6932 |
0.0000 |
| C5 |
-0.8740 |
2.7856 |
0.0000 |
|
2.0763 |
-2.0524 |
0.0000 |
| O6 |
2.0227 |
-1.7348 |
0.0000 |
|
-0.6161 |
2.5925 |
0.0000 |
| H7 |
0.5629 |
-3.1802 |
0.0000 |
|
-2.5695 |
1.9565 |
0.0000 |
| H8 |
-0.9936 |
-1.4057 |
0.8794 |
|
-1.7046 |
-0.2397 |
0.8794 |
| H9 |
-0.9936 |
-1.4057 |
-0.8794 |
|
-1.7046 |
-0.2397 |
-0.8794 |
| H10 |
0.6297 |
0.5746 |
-0.8820 |
|
0.7992 |
0.2967 |
-0.8820 |
| H11 |
0.6297 |
0.5746 |
0.8820 |
|
0.7992 |
0.2967 |
0.8820 |
| H12 |
-1.8704 |
1.0559 |
0.8861 |
|
0.0823 |
-2.1463 |
0.8861 |
| H13 |
-1.8704 |
1.0559 |
-0.8861 |
|
0.0823 |
-2.1463 |
-0.8861 |
| H14 |
-1.7761 |
3.4213 |
0.0000 |
|
2.2283 |
-3.1455 |
0.0000 |
| H15 |
-0.2764 |
3.0472 |
-0.8915 |
|
2.5824 |
-1.6410 |
-0.8915 |
| H16 |
-0.2764 |
3.0472 |
0.8915 |
|
2.5824 |
-1.6410 |
0.8915 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5207 |
2.5833 |
3.9589 |
5.1661 |
1.2494 |
1.1186 |
2.1343 |
2.1343 |
2.8164 |
2.8164 |
4.2390 |
4.2390 |
6.0972 |
5.3319 |
5.3319 |
| C2 |
1.5207 |
|
1.5457 |
2.5830 |
3.9654 |
2.4590 |
2.2349 |
1.1115 |
1.1115 |
2.1752 |
2.1752 |
2.8114 |
2.8114 |
4.7813 |
4.2888 |
4.2888 |
| C3 |
2.5833 |
1.5457 |
|
1.5516 |
2.5830 |
2.9083 |
3.5797 |
2.2046 |
2.2046 |
1.1058 |
1.1058 |
2.1852 |
2.1852 |
3.5436 |
2.8494 |
2.8494 |
| C4 |
3.9589 |
2.5830 |
1.5516 |
|
1.5489 |
4.4467 |
4.8140 |
2.8387 |
2.8387 |
2.1887 |
2.1887 |
1.1081 |
1.1081 |
2.2047 |
2.2020 |
2.2020 |
| C5 |
5.1661 |
3.9654 |
2.5830 |
1.5489 |
| 5.3689 |
6.1364 |
4.2842 |
4.2842 |
2.8156 |
2.8156 |
2.1840 |
2.1840 |
1.1036 |
1.1047 |
1.1047 |
| O6 |
1.2494 |
2.4590 |
2.9083 |
4.4467 |
5.3689 |
| 2.0543 |
3.1590 |
3.1590 |
2.8376 |
2.8376 |
4.8713 |
4.8713 |
6.4044 |
5.3803 |
5.3803 |
| H7 |
1.1186 |
2.2349 |
3.5797 |
4.8140 |
6.1364 |
2.0543 |
| 2.5189 |
2.5189 |
3.8576 |
3.8576 |
4.9649 |
4.9649 |
7.0036 |
6.3466 |
6.3466 |
| H8 |
2.1343 |
1.1115 |
2.2046 |
2.8387 |
4.2842 |
3.1590 |
2.5189 |
| 1.7589 |
3.1080 |
2.5606 |
2.6131 |
3.1536 |
4.9684 |
4.8454 |
4.5102 |
| H9 |
2.1343 |
1.1115 |
2.2046 |
2.8387 |
4.2842 |
3.1590 |
2.5189 |
1.7589 |
| 2.5606 |
3.1080 |
3.1536 |
2.6131 |
4.9684 |
4.5102 |
4.8454 |
| H10 |
2.8164 |
2.1752 |
1.1058 |
2.1887 |
2.8156 |
2.8376 |
3.8576 |
3.1080 |
2.5606 |
| 1.7640 |
3.0997 |
2.5461 |
3.8301 |
2.6334 |
3.1749 |
| H11 |
2.8164 |
2.1752 |
1.1058 |
2.1887 |
2.8156 |
2.8376 |
3.8576 |
2.5606 |
3.1080 |
1.7640 |
| 2.5461 |
3.0997 |
3.8301 |
3.1749 |
2.6334 |
| H12 |
4.2390 |
2.8114 |
2.1852 |
1.1081 |
2.1840 |
4.8713 |
4.9649 |
2.6131 |
3.1536 |
3.0997 |
2.5461 |
| 1.7721 |
2.5277 |
3.1090 |
2.5507 |
| H13 |
4.2390 |
2.8114 |
2.1852 |
1.1081 |
2.1840 |
4.8713 |
4.9649 |
3.1536 |
2.6131 |
2.5461 |
3.0997 |
1.7721 |
| 2.5277 |
2.5507 |
3.1090 |
| H14 |
6.0972 |
4.7813 |
3.5436 |
2.2047 |
1.1036 |
6.4044 |
7.0036 |
4.9684 |
4.9684 |
3.8301 |
3.8301 |
2.5277 |
2.5277 |
| 1.7843 |
1.7843 |
| H15 |
5.3319 |
4.2888 |
2.8494 |
2.2020 |
1.1047 |
5.3803 |
6.3466 |
4.8454 |
4.5102 |
2.6334 |
3.1749 |
3.1090 |
2.5507 |
1.7843 |
| 1.7830 |
| H16 |
5.3319 |
4.2888 |
2.8494 |
2.2020 |
1.1047 |
5.3803 |
6.3466 |
4.5102 |
4.8454 |
3.1749 |
2.6334 |
2.5507 |
3.1090 |
1.7843 |
1.7830 |
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Maximum atom distance is 7.0036Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.804 |
|
C2 |
C1 |
O6 |
124.883 |
|
C2 |
C3 |
C4 |
113.014 |
|
C3 |
C4 |
C5 |
112.833 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.342 |
|
C1 |
C2 |
H9 |
107.342 |
|
C2 |
C1 |
H7 |
114.875 |
|
C2 |
C3 |
H10 |
109.120 |
|
C2 |
C3 |
H11 |
109.120 |
|
C3 |
C2 |
H8 |
111.080 |
|
C3 |
C2 |
H9 |
111.080 |
|
C3 |
C4 |
H12 |
109.352 |
|
C3 |
C4 |
H13 |
109.352 |
|
C4 |
C3 |
H10 |
109.761 |
|
C4 |
C3 |
H11 |
109.761 |
|
C4 |
C5 |
H14 |
111.330 |
|
C4 |
C5 |
H15 |
111.058 |
|
C4 |
C5 |
H16 |
111.058 |
|
C5 |
C4 |
H12 |
109.448 |
|
C5 |
C4 |
H13 |
109.448 |
|
O6 |
C1 |
H7 |
120.242 |
|
H8 |
C2 |
H9 |
104.598 |
|
H10 |
C3 |
H11 |
105.807 |
|
H12 |
C4 |
H13 |
106.189 |
|
H14 |
C5 |
H15 |
107.806 |
|
H14 |
C5 |
H16 |
107.806 |
|
H15 |
C5 |
H16 |
107.615 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.