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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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8555 |
-2.0949 |
0.0000 |
|
-1.4102 |
1.7698 |
0.0000 |
| C2 |
-0.3587 |
-1.1551 |
0.0000 |
|
-1.1831 |
0.2512 |
0.0000 |
| C3 |
0.0000 |
0.3596 |
0.0000 |
|
0.3137 |
-0.1756 |
0.0000 |
| C4 |
-1.2736 |
1.2614 |
0.0000 |
|
0.4786 |
-1.7274 |
0.0000 |
| C5 |
-0.9181 |
2.7815 |
0.0000 |
|
1.9787 |
-2.1597 |
0.0000 |
| O6 |
2.0639 |
-1.7036 |
0.0000 |
|
-0.4785 |
2.6331 |
0.0000 |
| H7 |
0.6252 |
-3.1842 |
0.0000 |
|
-2.4732 |
2.1008 |
0.0000 |
| H8 |
-0.9773 |
-1.4068 |
0.8879 |
|
-1.7050 |
-0.1657 |
0.8879 |
| H9 |
-0.9773 |
-1.4068 |
-0.8879 |
|
-1.7050 |
-0.1657 |
-0.8879 |
| H10 |
0.6194 |
0.5892 |
-0.8888 |
|
0.8167 |
0.2527 |
-0.8888 |
| H11 |
0.6194 |
0.5892 |
0.8888 |
|
0.8167 |
0.2527 |
0.8888 |
| H12 |
-1.8880 |
1.0244 |
0.8925 |
|
-0.0283 |
-2.1478 |
0.8925 |
| H13 |
-1.8880 |
1.0244 |
-0.8925 |
|
-0.0283 |
-2.1478 |
-0.8925 |
| H14 |
-1.8309 |
3.4048 |
0.0000 |
|
2.0768 |
-3.2606 |
0.0000 |
| H15 |
-0.3225 |
3.0404 |
-0.8949 |
|
2.4955 |
-1.7664 |
-0.8949 |
| H16 |
-0.3225 |
3.0404 |
0.8949 |
|
2.4955 |
-1.7664 |
0.8949 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5354 |
2.5993 |
3.9747 |
5.1890 |
1.2702 |
1.1133 |
2.1497 |
2.1497 |
2.8373 |
2.8373 |
4.2489 |
4.2489 |
6.1208 |
5.3442 |
5.3442 |
| C2 |
1.5354 |
|
1.5566 |
2.5839 |
3.9762 |
2.4839 |
2.2550 |
1.1111 |
1.1111 |
2.1884 |
2.1884 |
2.8081 |
2.8081 |
4.7917 |
4.2901 |
4.2901 |
| C3 |
2.5993 |
1.5566 |
|
1.5606 |
2.5901 |
2.9183 |
3.5985 |
2.2054 |
2.2054 |
1.1074 |
1.1074 |
2.1916 |
2.1916 |
3.5532 |
2.8446 |
2.8446 |
| C4 |
3.9747 |
2.5839 |
1.5606 |
|
1.5611 |
4.4643 |
4.8341 |
2.8276 |
2.8276 |
2.1967 |
2.1967 |
1.1091 |
1.1091 |
2.2147 |
2.2069 |
2.2069 |
| C5 |
5.1890 |
3.9762 |
2.5901 |
1.5611 |
| 5.3860 |
6.1621 |
4.2818 |
4.2818 |
2.8214 |
2.8214 |
2.1965 |
2.1965 |
1.1053 |
1.1057 |
1.1057 |
| O6 |
1.2702 |
2.4839 |
2.9183 |
4.4643 |
5.3860 |
| 2.0645 |
3.1821 |
3.1821 |
2.8519 |
2.8519 |
4.8843 |
4.8843 |
6.4238 |
5.3853 |
5.3853 |
| H7 |
1.1133 |
2.2550 |
3.5985 |
4.8341 |
6.1621 |
2.0645 |
| 2.5525 |
2.5525 |
3.8766 |
3.8766 |
4.9824 |
4.9824 |
7.0318 |
6.3596 |
6.3596 |
| H8 |
2.1497 |
1.1111 |
2.2054 |
2.8276 |
4.2818 |
3.1821 |
2.5525 |
| 1.7758 |
3.1129 |
2.5561 |
2.5962 |
3.1480 |
4.9668 |
4.8358 |
4.4952 |
| H9 |
2.1497 |
1.1111 |
2.2054 |
2.8276 |
4.2818 |
3.1821 |
2.5525 |
1.7758 |
| 2.5561 |
3.1129 |
3.1480 |
2.5962 |
4.9668 |
4.4952 |
4.8358 |
| H10 |
2.8373 |
2.1884 |
1.1074 |
2.1967 |
2.8214 |
2.8519 |
3.8766 |
3.1129 |
2.5561 |
| 1.7776 |
3.1063 |
2.5449 |
3.8369 |
2.6260 |
3.1745 |
| H11 |
2.8373 |
2.1884 |
1.1074 |
2.1967 |
2.8214 |
2.8519 |
3.8766 |
2.5561 |
3.1129 |
1.7776 |
| 2.5449 |
3.1063 |
3.8369 |
3.1745 |
2.6260 |
| H12 |
4.2489 |
2.8081 |
2.1916 |
1.1091 |
2.1965 |
4.8843 |
4.9824 |
2.5962 |
3.1480 |
3.1063 |
2.5449 |
| 1.7849 |
2.5428 |
3.1160 |
2.5525 |
| H13 |
4.2489 |
2.8081 |
2.1916 |
1.1091 |
2.1965 |
4.8843 |
4.9824 |
3.1480 |
2.5962 |
2.5449 |
3.1063 |
1.7849 |
| 2.5428 |
2.5525 |
3.1160 |
| H14 |
6.1208 |
4.7917 |
3.5532 |
2.2147 |
1.1053 |
6.4238 |
7.0318 |
4.9668 |
4.9668 |
3.8369 |
3.8369 |
2.5428 |
2.5428 |
| 1.7913 |
1.7913 |
| H15 |
5.3442 |
4.2901 |
2.8446 |
2.2069 |
1.1057 |
5.3853 |
6.3596 |
4.8358 |
4.4952 |
2.6260 |
3.1745 |
3.1160 |
2.5525 |
1.7913 |
| 1.7898 |
| H16 |
5.3442 |
4.2901 |
2.8446 |
2.2069 |
1.1057 |
5.3853 |
6.3596 |
4.4952 |
4.8358 |
3.1745 |
2.6260 |
2.5525 |
3.1160 |
1.7913 |
1.7898 |
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Maximum atom distance is 7.0318Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.419 |
|
C2 |
C1 |
O6 |
124.316 |
|
C2 |
C3 |
C4 |
111.980 |
|
C3 |
C4 |
C5 |
112.140 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.557 |
|
C1 |
C2 |
H9 |
107.557 |
|
C2 |
C1 |
H7 |
115.800 |
|
C2 |
C3 |
H10 |
109.309 |
|
C2 |
C3 |
H11 |
109.309 |
|
C3 |
C2 |
H8 |
110.412 |
|
C3 |
C2 |
H9 |
110.412 |
|
C3 |
C4 |
H12 |
109.184 |
|
C3 |
C4 |
H13 |
109.184 |
|
C4 |
C3 |
H10 |
109.674 |
|
C4 |
C3 |
H11 |
109.674 |
|
C4 |
C5 |
H14 |
111.166 |
|
C4 |
C5 |
H15 |
110.528 |
|
C4 |
C5 |
H16 |
110.528 |
|
C5 |
C4 |
H12 |
109.524 |
|
C5 |
C4 |
H13 |
109.524 |
|
O6 |
C1 |
H7 |
119.884 |
|
H8 |
C2 |
H9 |
106.096 |
|
H10 |
C3 |
H11 |
106.755 |
|
H12 |
C4 |
H13 |
107.156 |
|
H14 |
C5 |
H15 |
108.229 |
|
H14 |
C5 |
H16 |
108.229 |
|
H15 |
C5 |
H16 |
108.059 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.