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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 C5H12O (2-Pentanol)
1A C1
1910171554
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 INChIKey=JYVLIDXNZAXMDK-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5401 |
1.2944 |
0.2087 |
|
1.5734 |
1.2516 |
0.2221 |
| H2 |
-0.8688 |
2.1091 |
-0.1053 |
|
0.9251 |
2.0858 |
-0.0889 |
| H3 |
-2.5489 |
1.5406 |
-0.1632 |
|
2.5896 |
1.4731 |
-0.1450 |
| H4 |
-1.5778 |
1.2709 |
1.3093 |
|
1.6066 |
1.2201 |
1.3226 |
| O5 |
-1.9856 |
-1.1040 |
0.0823 |
|
1.9552 |
-1.1570 |
0.0816 |
| H6 |
-2.8734 |
-0.8367 |
-0.2065 |
|
2.8508 |
-0.9117 |
-0.2025 |
| C7 |
-1.0818 |
-0.0627 |
-0.3284 |
|
1.0808 |
-0.0895 |
-0.3253 |
| H8 |
-1.0450 |
-0.0155 |
-1.4388 |
|
1.0491 |
-0.0342 |
-1.4354 |
| C9 |
0.2970 |
-0.4912 |
0.1777 |
|
-0.3106 |
-0.4842 |
0.1735 |
| H10 |
0.2709 |
-0.5087 |
1.2824 |
|
-0.2887 |
-0.5094 |
1.2782 |
| C11 |
2.8250 |
-0.1472 |
0.1490 |
|
-2.8284 |
-0.0728 |
0.1388 |
| H12 |
3.6468 |
0.4889 |
-0.2142 |
|
-3.6317 |
0.5873 |
-0.2229 |
| H13 |
2.8878 |
-0.1793 |
1.2487 |
|
-2.8958 |
-0.1102 |
1.2381 |
| H14 |
3.0033 |
-1.1695 |
-0.2217 |
|
-3.0326 |
-1.0876 |
-0.2390 |
| C15 |
1.4611 |
0.3775 |
-0.3120 |
|
-1.4494 |
0.4183 |
-0.3143 |
| H16 |
1.4401 |
0.4274 |
-1.4160 |
|
-1.4234 |
0.4746 |
-1.4179 |
| H17 |
1.3323 |
1.4149 |
0.0432 |
|
-1.2942 |
1.4496 |
0.0480 |
| H18 |
0.4514 |
-1.5351 |
-0.1459 |
|
-0.4916 |
-1.5215 |
-0.1573 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
H6 |
C7 |
H8 |
C9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| C1 |
|
1.1014 |
1.1030 |
1.1015 |
2.4427 |
2.5478 |
1.5299 |
2.1622 |
2.5621 |
2.7720 |
4.5974 |
5.2661 |
4.7812 |
5.1865 |
3.1811 |
3.5033 |
2.8797 |
3.4782 |
| H2 |
1.1014 |
| 1.7747 |
1.7907 |
3.4068 |
3.5646 |
2.1936 |
2.5146 |
2.8637 |
3.1745 |
4.3359 |
4.7987 |
4.6024 |
5.0751 |
2.9102 |
3.1428 |
2.3128 |
3.8762 |
| H3 |
1.1030 |
1.7747 |
| 1.7844 |
2.7150 |
2.3997 |
2.1796 |
2.5120 |
3.5133 |
3.7737 |
5.6414 |
6.2845 |
5.8745 |
6.1786 |
4.1779 |
4.3268 |
3.8887 |
4.2967 |
| H4 |
1.1015 |
1.7907 |
1.7844 |
| 2.7041 |
2.9014 |
2.1696 |
3.0807 |
2.8108 |
2.5662 |
4.7689 |
5.4981 |
4.6956 |
5.4117 |
3.5583 |
4.1529 |
3.1769 |
3.7562 |
| O5 |
2.4427 |
3.4068 |
2.7150 |
2.7041 |
|
0.9710 |
1.4387 |
2.0936 |
2.3654 |
2.6242 |
4.9053 |
5.8608 |
5.0956 |
4.9986 |
3.7723 |
4.0405 |
4.1659 |
2.4853 |
| H6 |
2.5478 |
3.5646 |
2.3997 |
2.9014 |
0.9710 |
| 1.9554 |
2.3529 |
3.2122 |
3.4944 |
5.7509 |
6.6535 |
5.9783 |
5.8861 |
4.5026 |
4.6548 |
4.7769 |
3.3978 |
| C7 |
1.5299 |
2.1936 |
2.1796 |
2.1696 |
1.4387 |
1.9554 |
|
1.1120 |
1.5299 |
2.1502 |
3.9367 |
4.7620 |
4.2729 |
4.2337 |
2.5807 |
2.7898 |
2.8546 |
2.1334 |
| H8 |
2.1622 |
2.5146 |
2.5120 |
3.0807 |
2.0936 |
2.3529 |
1.1120 |
| 2.1541 |
3.0626 |
4.1851 |
4.8751 |
4.7661 |
4.3820 |
2.7757 |
2.5244 |
3.1454 |
2.4939 |
| C9 |
2.5621 |
2.8637 |
3.5133 |
2.8108 |
2.3654 |
3.2122 |
1.5299 |
2.1541 |
|
1.1052 |
2.5515 |
3.5122 |
2.8207 |
2.8185 |
1.5329 |
2.1657 |
2.1733 |
1.1037 |
| H10 |
2.7720 |
3.1745 |
3.7737 |
2.5662 |
2.6242 |
3.4944 |
2.1502 |
3.0626 |
1.1052 |
| 2.8176 |
3.8251 |
2.6377 |
3.1883 |
2.1781 |
3.0862 |
2.5223 |
1.7681 |
| C11 |
4.5974 |
4.3359 |
5.6414 |
4.7689 |
4.9053 |
5.7509 |
3.9367 |
4.1851 |
2.5515 |
2.8176 |
|
1.1009 |
1.1020 |
1.1020 |
1.5323 |
2.1672 |
2.1632 |
2.7653 |
| H12 |
5.2661 |
4.7987 |
6.2845 |
5.4981 |
5.8608 |
6.6535 |
4.7620 |
4.8751 |
3.5122 |
3.8251 |
1.1009 |
| 1.7784 |
1.7789 |
2.1907 |
2.5134 |
2.5061 |
3.7831 |
| H13 |
4.7812 |
4.6024 |
5.8745 |
4.6956 |
5.0956 |
5.9783 |
4.2729 |
4.7661 |
2.8207 |
2.6377 |
1.1020 |
1.7784 |
| 1.7765 |
2.1866 |
3.0926 |
2.5327 |
3.1175 |
| H14 |
5.1865 |
5.0751 |
6.1786 |
5.4117 |
4.9986 |
5.8861 |
4.2337 |
4.3820 |
2.8185 |
3.1883 |
1.1020 |
1.7789 |
1.7765 |
| 2.1863 |
2.5337 |
3.0890 |
2.5791 |
| C15 |
3.1811 |
2.9102 |
4.1779 |
3.5583 |
3.7723 |
4.5026 |
2.5807 |
2.7757 |
1.5329 |
2.1781 |
1.5323 |
2.1907 |
2.1866 |
2.1863 |
|
1.1053 |
1.1040 |
2.1692 |
| H16 |
3.5033 |
3.1428 |
4.3268 |
4.1529 |
4.0405 |
4.6548 |
2.7898 |
2.5244 |
2.1657 |
3.0862 |
2.1672 |
2.5134 |
3.0926 |
2.5337 |
1.1053 |
| 1.7652 |
2.5381 |
| H17 |
2.8797 |
2.3128 |
3.8887 |
3.1769 |
4.1659 |
4.7769 |
2.8546 |
3.1454 |
2.1733 |
2.5223 |
2.1632 |
2.5061 |
2.5327 |
3.0890 |
1.1040 |
1.7652 |
| 3.0845 |
| H18 |
3.4782 |
3.8762 |
4.2967 |
3.7562 |
2.4853 |
3.3978 |
2.1334 |
2.4939 |
1.1037 |
1.7681 |
2.7653 |
3.7831 |
3.1175 |
2.5791 |
2.1692 |
2.5381 |
3.0845 |
|
Maximum atom distance is 6.6535Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
O5 |
110.706 |
|
C1 |
C7 |
C9 |
113.723 |
|
O5 |
C7 |
C9 |
105.609 |
|
C7 |
C9 |
C15 |
114.835 |
|
C9 |
C15 |
C11 |
112.692 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
H8 |
108.833 |
|
H2 |
C1 |
H3 |
107.234 |
|
H2 |
C1 |
H4 |
108.755 |
|
H2 |
C1 |
C7 |
111.929 |
|
H3 |
C1 |
H4 |
108.084 |
|
H3 |
C1 |
C7 |
110.708 |
|
H4 |
C1 |
C7 |
110.006 |
|
O5 |
C7 |
H8 |
109.668 |
|
H6 |
O5 |
C7 |
106.873 |
|
C7 |
C9 |
H10 |
108.289 |
|
C7 |
C9 |
H18 |
107.094 |
|
H8 |
C7 |
C9 |
108.205 |
|
C9 |
C15 |
H16 |
109.282 |
|
C9 |
C15 |
H17 |
109.947 |
|
H10 |
C9 |
C15 |
110.255 |
|
H10 |
C9 |
H18 |
106.346 |
|
C11 |
C15 |
H16 |
109.436 |
|
C11 |
C15 |
H17 |
109.200 |
|
H12 |
C11 |
H13 |
107.668 |
|
H12 |
C11 |
H14 |
107.716 |
|
H12 |
C11 |
C15 |
111.551 |
|
H13 |
C11 |
H14 |
107.424 |
|
H13 |
C11 |
C15 |
111.155 |
|
H14 |
C11 |
C15 |
111.135 |
|
C15 |
C9 |
H18 |
109.642 |
|
H16 |
C15 |
H17 |
106.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.