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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
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8330 |
-2.1186 |
0.0000 |
|
-1.4528 |
1.7526 |
0.0000 |
| C2 |
-0.3830 |
-1.1607 |
0.0000 |
|
-1.2013 |
0.2252 |
0.0000 |
| C3 |
0.0000 |
0.3577 |
0.0000 |
|
0.3132 |
-0.1728 |
0.0000 |
| C4 |
-1.2660 |
1.2862 |
0.0000 |
|
0.5148 |
-1.7298 |
0.0000 |
| C5 |
-0.8788 |
2.8084 |
0.0000 |
|
2.0347 |
-2.1259 |
0.0000 |
| O6 |
2.0540 |
-1.7314 |
0.0000 |
|
-0.5240 |
2.6348 |
0.0000 |
| H7 |
0.6046 |
-3.2147 |
0.0000 |
|
-2.5229 |
2.0820 |
0.0000 |
| H8 |
-1.0069 |
-1.4065 |
0.8928 |
|
-1.7179 |
-0.2023 |
0.8928 |
| H9 |
-1.0069 |
-1.4065 |
-0.8928 |
|
-1.7179 |
-0.2023 |
-0.8928 |
| H10 |
0.6272 |
0.5783 |
-0.8929 |
|
0.8093 |
0.2699 |
-0.8929 |
| H11 |
0.6272 |
0.5783 |
0.8929 |
|
0.8093 |
0.2699 |
0.8929 |
| H12 |
-1.8878 |
1.0583 |
0.8973 |
|
0.0149 |
-2.1641 |
0.8973 |
| H13 |
-1.8878 |
1.0583 |
-0.8973 |
|
0.0149 |
-2.1641 |
-0.8973 |
| H14 |
-1.7843 |
3.4532 |
0.0000 |
|
2.1620 |
-3.2302 |
0.0000 |
| H15 |
-0.2741 |
3.0569 |
-0.8996 |
|
2.5444 |
-1.7164 |
-0.8996 |
| H16 |
-0.2741 |
3.0569 |
0.8996 |
|
2.5444 |
-1.7164 |
0.8996 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5480 |
2.6126 |
3.9998 |
5.2159 |
1.2810 |
1.1196 |
2.1654 |
2.1654 |
2.8483 |
2.8483 |
4.2778 |
4.2778 |
6.1559 |
5.3685 |
5.3685 |
| C2 |
1.5480 |
|
1.5659 |
2.6013 |
3.9999 |
2.5030 |
2.2791 |
1.1166 |
1.1166 |
2.2004 |
2.2004 |
2.8272 |
2.8272 |
4.8220 |
4.3139 |
4.3139 |
| C3 |
2.6126 |
1.5659 |
|
1.5700 |
2.6035 |
2.9297 |
3.6232 |
2.2189 |
2.2189 |
1.1133 |
1.1133 |
2.2044 |
2.2044 |
3.5729 |
2.8584 |
2.8584 |
| C4 |
3.9998 |
2.6013 |
1.5700 |
|
1.5707 |
4.4865 |
4.8741 |
2.8487 |
2.8487 |
2.2097 |
2.2097 |
1.1152 |
1.1152 |
2.2281 |
2.2201 |
2.2201 |
| C5 |
5.2159 |
3.9999 |
2.6035 |
1.5707 |
| 5.4047 |
6.2031 |
4.3104 |
4.3104 |
2.8353 |
2.8353 |
2.2105 |
2.2105 |
1.1116 |
1.1121 |
1.1121 |
| O6 |
1.2810 |
2.5030 |
2.9297 |
4.4865 |
5.4047 |
| 2.0739 |
3.2049 |
3.2049 |
2.8579 |
2.8579 |
4.9117 |
4.9117 |
6.4508 |
5.3997 |
5.3997 |
| H7 |
1.1196 |
2.2791 |
3.6232 |
4.8741 |
6.2031 |
2.0739 |
| 2.5813 |
2.5813 |
3.8967 |
3.8967 |
5.0274 |
5.0274 |
7.0829 |
6.3965 |
6.3965 |
| H8 |
2.1654 |
1.1166 |
2.2189 |
2.8487 |
4.3104 |
3.2049 |
2.5813 |
| 1.7856 |
3.1303 |
2.5709 |
2.6175 |
3.1711 |
5.0018 |
4.8654 |
4.5232 |
| H9 |
2.1654 |
1.1166 |
2.2189 |
2.8487 |
4.3104 |
3.2049 |
2.5813 |
1.7856 |
| 2.5709 |
3.1303 |
3.1711 |
2.6175 |
5.0018 |
4.5232 |
4.8654 |
| H10 |
2.8483 |
2.2004 |
1.1133 |
2.2097 |
2.8353 |
2.8579 |
3.8967 |
3.1303 |
2.5709 |
| 1.7859 |
3.1242 |
2.5604 |
3.8572 |
2.6375 |
3.1889 |
| H11 |
2.8483 |
2.2004 |
1.1133 |
2.2097 |
2.8353 |
2.8579 |
3.8967 |
2.5709 |
3.1303 |
1.7859 |
| 2.5604 |
3.1242 |
3.8572 |
3.1889 |
2.6375 |
| H12 |
4.2778 |
2.8272 |
2.2044 |
1.1152 |
2.2105 |
4.9117 |
5.0274 |
2.6175 |
3.1711 |
3.1242 |
2.5604 |
| 1.7946 |
2.5596 |
3.1349 |
2.5688 |
| H13 |
4.2778 |
2.8272 |
2.2044 |
1.1152 |
2.2105 |
4.9117 |
5.0274 |
3.1711 |
2.6175 |
2.5604 |
3.1242 |
1.7946 |
| 2.5596 |
2.5688 |
3.1349 |
| H14 |
6.1559 |
4.8220 |
3.5729 |
2.2281 |
1.1116 |
6.4508 |
7.0829 |
5.0018 |
5.0018 |
3.8572 |
3.8572 |
2.5596 |
2.5596 |
| 1.8020 |
1.8020 |
| H15 |
5.3685 |
4.3139 |
2.8584 |
2.2201 |
1.1121 |
5.3997 |
6.3965 |
4.8654 |
4.5232 |
2.6375 |
3.1889 |
3.1349 |
2.5688 |
1.8020 |
| 1.7992 |
| H16 |
5.3685 |
4.3139 |
2.8584 |
2.2201 |
1.1121 |
5.3997 |
6.3965 |
4.5232 |
4.8654 |
3.1889 |
2.6375 |
2.5688 |
3.1349 |
1.8020 |
1.7992 |
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Maximum atom distance is 7.0829Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.071 |
|
C2 |
C1 |
O6 |
124.176 |
|
C2 |
C3 |
C4 |
112.097 |
|
C3 |
C4 |
C5 |
111.984 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.615 |
|
C1 |
C2 |
H9 |
107.615 |
|
C2 |
C1 |
H7 |
116.460 |
|
C2 |
C3 |
H10 |
109.264 |
|
C2 |
C3 |
H11 |
109.264 |
|
C3 |
C2 |
H8 |
110.498 |
|
C3 |
C2 |
H9 |
110.498 |
|
C3 |
C4 |
H12 |
109.190 |
|
C3 |
C4 |
H13 |
109.190 |
|
C4 |
C3 |
H10 |
109.704 |
|
C4 |
C3 |
H11 |
109.704 |
|
C4 |
C5 |
H14 |
111.182 |
|
C4 |
C5 |
H15 |
110.526 |
|
C4 |
C5 |
H16 |
110.526 |
|
C5 |
C4 |
H12 |
109.603 |
|
C5 |
C4 |
H13 |
109.603 |
|
O6 |
C1 |
H7 |
119.364 |
|
H8 |
C2 |
H9 |
106.185 |
|
H10 |
C3 |
H11 |
106.656 |
|
H12 |
C4 |
H13 |
107.147 |
|
H14 |
C5 |
H15 |
108.261 |
|
H14 |
C5 |
H16 |
108.261 |
|
H15 |
C5 |
H16 |
107.980 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.