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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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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8066 |
-2.1250 |
0.0000 |
|
-1.4831 |
1.7225 |
0.0000 |
| C2 |
-0.4224 |
-1.1529 |
0.0000 |
|
-1.2148 |
0.1786 |
0.0000 |
| C3 |
0.0000 |
0.3499 |
0.0000 |
|
0.3075 |
-0.1669 |
0.0000 |
| C4 |
-1.2336 |
1.3101 |
0.0000 |
|
0.5631 |
-1.7091 |
0.0000 |
| C5 |
-0.8111 |
2.8108 |
0.0000 |
|
2.0837 |
-2.0534 |
0.0000 |
| O6 |
2.0135 |
-1.7574 |
0.0000 |
|
-0.5844 |
2.6079 |
0.0000 |
| H7 |
0.5187 |
-3.2128 |
0.0000 |
|
-2.5765 |
1.9882 |
0.0000 |
| H8 |
-1.0429 |
-1.3780 |
0.8897 |
|
-1.7085 |
-0.2594 |
0.8897 |
| H9 |
-1.0429 |
-1.3780 |
-0.8897 |
|
-1.7085 |
-0.2594 |
-0.8897 |
| H10 |
0.6263 |
0.5524 |
-0.8895 |
|
0.7843 |
0.2870 |
-0.8895 |
| H11 |
0.6263 |
0.5524 |
0.8895 |
|
0.7843 |
0.2870 |
0.8895 |
| H12 |
-1.8575 |
1.1041 |
0.8907 |
|
0.0846 |
-2.1592 |
0.8907 |
| H13 |
-1.8575 |
1.1041 |
-0.8907 |
|
0.0846 |
-2.1592 |
-0.8907 |
| H14 |
-1.6992 |
3.4656 |
0.0000 |
|
2.2357 |
-3.1463 |
0.0000 |
| H15 |
-0.2081 |
3.0463 |
-0.8935 |
|
2.5782 |
-1.6358 |
-0.8935 |
| H16 |
-0.2081 |
3.0463 |
0.8935 |
|
2.5782 |
-1.6358 |
0.8935 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5671 |
2.6030 |
3.9953 |
5.1942 |
1.2616 |
1.1253 |
2.1841 |
2.1841 |
2.8271 |
2.8271 |
4.2800 |
4.2800 |
6.1265 |
5.3452 |
5.3452 |
| C2 |
1.5671 |
|
1.5610 |
2.5931 |
3.9827 |
2.5098 |
2.2648 |
1.1078 |
1.1078 |
2.1907 |
2.1907 |
2.8190 |
2.8190 |
4.7917 |
4.2986 |
4.2986 |
| C3 |
2.6030 |
1.5610 |
|
1.5633 |
2.5911 |
2.9145 |
3.6003 |
2.2056 |
2.2056 |
1.1066 |
1.1066 |
2.1937 |
2.1937 |
3.5489 |
2.8482 |
2.8482 |
| C4 |
3.9953 |
2.5931 |
1.5633 |
|
1.5591 |
4.4669 |
4.8505 |
2.8379 |
2.8379 |
2.1965 |
2.1965 |
1.1067 |
1.1067 |
2.2052 |
2.2055 |
2.2055 |
| C5 |
5.1942 |
3.9827 |
2.5911 |
1.5591 |
| 5.3709 |
6.1687 |
4.2885 |
4.2885 |
2.8209 |
2.8209 |
2.1911 |
2.1911 |
1.1034 |
1.1033 |
1.1033 |
| O6 |
1.2616 |
2.5098 |
2.9145 |
4.4669 |
5.3709 |
| 2.0863 |
3.2057 |
3.2057 |
2.8374 |
2.8374 |
4.8955 |
4.8955 |
6.4081 |
5.3674 |
5.3674 |
| H7 |
1.1253 |
2.2648 |
3.6003 |
4.8505 |
6.1687 |
2.0863 |
| 2.5685 |
2.5685 |
3.8704 |
3.8704 |
5.0076 |
5.0076 |
7.0371 |
6.3642 |
6.3642 |
| H8 |
2.1841 |
1.1078 |
2.2056 |
2.8379 |
4.2885 |
3.2057 |
2.5685 |
| 1.7794 |
3.1110 |
2.5520 |
2.6124 |
3.1613 |
4.9681 |
4.8426 |
4.5023 |
| H9 |
2.1841 |
1.1078 |
2.2056 |
2.8379 |
4.2885 |
3.2057 |
2.5685 |
1.7794 |
| 2.5520 |
3.1110 |
3.1613 |
2.6124 |
4.9681 |
4.5023 |
4.8426 |
| H10 |
2.8271 |
2.1907 |
1.1066 |
2.1965 |
2.8209 |
2.8374 |
3.8704 |
3.1110 |
2.5520 |
| 1.7790 |
3.1052 |
2.5443 |
3.8322 |
2.6297 |
3.1772 |
| H11 |
2.8271 |
2.1907 |
1.1066 |
2.1965 |
2.8209 |
2.8374 |
3.8704 |
2.5520 |
3.1110 |
1.7790 |
| 2.5443 |
3.1052 |
3.8322 |
3.1772 |
2.6297 |
| H12 |
4.2800 |
2.8190 |
2.1937 |
1.1067 |
2.1911 |
4.8955 |
5.0076 |
2.6124 |
3.1613 |
3.1052 |
2.5443 |
| 1.7813 |
2.5288 |
3.1105 |
2.5480 |
| H13 |
4.2800 |
2.8190 |
2.1937 |
1.1067 |
2.1911 |
4.8955 |
5.0076 |
3.1613 |
2.6124 |
2.5443 |
3.1052 |
1.7813 |
| 2.5288 |
2.5480 |
3.1105 |
| H14 |
6.1265 |
4.7917 |
3.5489 |
2.2052 |
1.1034 |
6.4081 |
7.0371 |
4.9681 |
4.9681 |
3.8322 |
3.8322 |
2.5288 |
2.5288 |
| 1.7882 |
1.7882 |
| H15 |
5.3452 |
4.2986 |
2.8482 |
2.2055 |
1.1033 |
5.3674 |
6.3642 |
4.8426 |
4.5023 |
2.6297 |
3.1772 |
3.1105 |
2.5480 |
1.7882 |
| 1.7871 |
| H16 |
5.3452 |
4.2986 |
2.8482 |
2.2055 |
1.1033 |
5.3674 |
6.3642 |
4.5023 |
4.8426 |
3.1772 |
2.6297 |
2.5480 |
3.1105 |
1.7882 |
1.7871 |
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Maximum atom distance is 7.0371Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.640 |
|
C2 |
C1 |
O6 |
124.715 |
|
C2 |
C3 |
C4 |
112.195 |
|
C3 |
C4 |
C5 |
112.171 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.255 |
|
C1 |
C2 |
H9 |
108.255 |
|
C2 |
C1 |
H7 |
113.517 |
|
C2 |
C3 |
H10 |
109.234 |
|
C2 |
C3 |
H11 |
109.234 |
|
C3 |
C2 |
H8 |
110.312 |
|
C3 |
C2 |
H9 |
110.312 |
|
C3 |
C4 |
H12 |
109.300 |
|
C3 |
C4 |
H13 |
109.300 |
|
C4 |
C3 |
H10 |
109.523 |
|
C4 |
C3 |
H11 |
109.523 |
|
C4 |
C5 |
H14 |
110.674 |
|
C4 |
C5 |
H15 |
110.704 |
|
C4 |
C5 |
H16 |
110.704 |
|
C5 |
C4 |
H12 |
109.383 |
|
C5 |
C4 |
H13 |
109.383 |
|
O6 |
C1 |
H7 |
121.769 |
|
H8 |
C2 |
H9 |
106.864 |
|
H10 |
C3 |
H11 |
106.994 |
|
H12 |
C4 |
H13 |
107.175 |
|
H14 |
C5 |
H15 |
108.251 |
|
H14 |
C5 |
H16 |
108.251 |
|
H15 |
C5 |
H16 |
108.161 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.