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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=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8130 |
-2.0592 |
0.0000 |
|
-1.4320 |
1.6884 |
0.0000 |
| C2 |
-0.3737 |
-1.1296 |
0.0000 |
|
-1.1723 |
0.2035 |
0.0000 |
| C3 |
0.0000 |
0.3447 |
0.0000 |
|
0.3039 |
-0.1626 |
0.0000 |
| C4 |
-1.2201 |
1.2605 |
0.0000 |
|
0.5356 |
-1.6705 |
0.0000 |
| C5 |
-0.8387 |
2.7377 |
0.0000 |
|
2.0180 |
-2.0313 |
0.0000 |
| O6 |
1.9709 |
-1.6951 |
0.0000 |
|
-0.5646 |
2.5376 |
0.0000 |
| H7 |
0.5710 |
-3.1439 |
0.0000 |
|
-2.5024 |
1.9870 |
0.0000 |
| H8 |
-0.9922 |
-1.3832 |
0.8725 |
|
-1.6877 |
-0.2221 |
0.8725 |
| H9 |
-0.9922 |
-1.3832 |
-0.8725 |
|
-1.6877 |
-0.2221 |
-0.8725 |
| H10 |
0.6252 |
0.5571 |
-0.8736 |
|
0.7862 |
0.2883 |
-0.8736 |
| H11 |
0.6252 |
0.5571 |
0.8736 |
|
0.7862 |
0.2883 |
0.8736 |
| H12 |
-1.8391 |
1.0399 |
0.8777 |
|
0.0490 |
-2.1122 |
0.8777 |
| H13 |
-1.8391 |
1.0399 |
-0.8777 |
|
0.0490 |
-2.1122 |
-0.8777 |
| H14 |
-1.7222 |
3.3806 |
0.0000 |
|
2.1680 |
-3.1136 |
0.0000 |
| H15 |
-0.2436 |
2.9862 |
-0.8827 |
|
2.5179 |
-1.6238 |
-0.8827 |
| H16 |
-0.2436 |
2.9862 |
0.8827 |
|
2.5179 |
-1.6238 |
0.8827 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5075 |
2.5377 |
3.8928 |
5.0733 |
1.2138 |
1.1113 |
2.1158 |
2.1158 |
2.7648 |
2.7648 |
4.1723 |
4.1723 |
6.0016 |
5.2299 |
5.2299 |
| C2 |
1.5075 |
|
1.5209 |
2.5355 |
3.8952 |
2.4118 |
2.2249 |
1.0991 |
1.0991 |
2.1462 |
2.1462 |
2.7612 |
2.7612 |
4.7075 |
4.2114 |
4.2114 |
| C3 |
2.5377 |
1.5209 |
|
1.5255 |
2.5358 |
2.8364 |
3.5350 |
2.1751 |
2.1751 |
1.0951 |
1.0951 |
2.1531 |
2.1531 |
3.4904 |
2.7958 |
2.7958 |
| C4 |
3.8928 |
2.5355 |
1.5255 |
|
1.5257 |
4.3495 |
4.7547 |
2.7933 |
2.7933 |
2.1594 |
2.1594 |
1.0965 |
1.0965 |
2.1788 |
2.1705 |
2.1705 |
| C5 |
5.0733 |
3.8952 |
2.5358 |
1.5257 |
| 5.2482 |
6.0482 |
4.2151 |
4.2151 |
2.7679 |
2.7679 |
2.1573 |
2.1573 |
1.0926 |
1.0932 |
1.0932 |
| O6 |
1.2138 |
2.4118 |
2.8364 |
4.3495 |
5.2482 |
| 2.0146 |
3.1045 |
3.1045 |
2.7653 |
2.7653 |
4.7714 |
4.7714 |
6.2771 |
5.2534 |
5.2534 |
| H7 |
1.1113 |
2.2249 |
3.5350 |
4.7547 |
6.0482 |
2.0146 |
| 2.5109 |
2.5109 |
3.8031 |
3.8031 |
4.9074 |
4.9074 |
6.9158 |
6.2467 |
6.2467 |
| H8 |
2.1158 |
1.0991 |
2.1751 |
2.7933 |
4.2151 |
3.1045 |
2.5109 |
| 1.7449 |
3.0708 |
2.5260 |
2.5668 |
3.1067 |
4.8978 |
4.7679 |
4.4331 |
| H9 |
2.1158 |
1.0991 |
2.1751 |
2.7933 |
4.2151 |
3.1045 |
2.5109 |
1.7449 |
| 2.5260 |
3.0708 |
3.1067 |
2.5668 |
4.8978 |
4.4331 |
4.7679 |
| H10 |
2.7648 |
2.1462 |
1.0951 |
2.1594 |
2.7679 |
2.7653 |
3.8031 |
3.0708 |
2.5260 |
| 1.7472 |
3.0615 |
2.5111 |
3.7743 |
2.5798 |
3.1209 |
| H11 |
2.7648 |
2.1462 |
1.0951 |
2.1594 |
2.7679 |
2.7653 |
3.8031 |
2.5260 |
3.0708 |
1.7472 |
| 2.5111 |
3.0615 |
3.7743 |
3.1209 |
2.5798 |
| H12 |
4.1723 |
2.7612 |
2.1531 |
1.0965 |
2.1573 |
4.7714 |
4.9074 |
2.5668 |
3.1067 |
3.0615 |
2.5111 |
| 1.7554 |
2.5026 |
3.0713 |
2.5168 |
| H13 |
4.1723 |
2.7612 |
2.1531 |
1.0965 |
2.1573 |
4.7714 |
4.9074 |
3.1067 |
2.5668 |
2.5111 |
3.0615 |
1.7554 |
| 2.5026 |
2.5168 |
3.0713 |
| H14 |
6.0016 |
4.7075 |
3.4904 |
2.1788 |
1.0926 |
6.2771 |
6.9158 |
4.8978 |
4.8978 |
3.7743 |
3.7743 |
2.5026 |
2.5026 |
| 1.7666 |
1.7666 |
| H15 |
5.2299 |
4.2114 |
2.7958 |
2.1705 |
1.0932 |
5.2534 |
6.2467 |
4.7679 |
4.4331 |
2.5798 |
3.1209 |
3.0713 |
2.5168 |
1.7666 |
| 1.7655 |
| H16 |
5.2299 |
4.2114 |
2.7958 |
2.1705 |
1.0932 |
5.2534 |
6.2467 |
4.4331 |
4.7679 |
3.1209 |
2.5798 |
2.5168 |
3.0713 |
1.7666 |
1.7655 |
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Maximum atom distance is 6.9158Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.852 |
|
C2 |
C1 |
O6 |
124.468 |
|
C2 |
C3 |
C4 |
112.669 |
|
C3 |
C4 |
C5 |
112.417 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.496 |
|
C1 |
C2 |
H9 |
107.496 |
|
C2 |
C1 |
H7 |
115.503 |
|
C2 |
C3 |
H10 |
109.168 |
|
C2 |
C3 |
H11 |
109.168 |
|
C3 |
C2 |
H8 |
111.220 |
|
C3 |
C2 |
H9 |
111.220 |
|
C3 |
C4 |
H12 |
109.313 |
|
C3 |
C4 |
H13 |
109.313 |
|
C4 |
C3 |
H10 |
109.883 |
|
C4 |
C3 |
H11 |
109.883 |
|
C4 |
C5 |
H14 |
111.566 |
|
C4 |
C5 |
H15 |
110.865 |
|
C4 |
C5 |
H16 |
110.865 |
|
C5 |
C4 |
H12 |
109.632 |
|
C5 |
C4 |
H13 |
109.632 |
|
O6 |
C1 |
H7 |
120.029 |
|
H8 |
C2 |
H9 |
105.085 |
|
H10 |
C3 |
H11 |
105.835 |
|
H12 |
C4 |
H13 |
106.350 |
|
H14 |
C5 |
H15 |
107.843 |
|
H14 |
C5 |
H16 |
107.843 |
|
H15 |
C5 |
H16 |
107.700 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.