|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H12O (1-Pentanol)
1A' CS
1910171554
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3104 |
-2.7831 |
0.0000 |
|
-3.0638 |
-0.2764 |
0.0000 |
| H2 |
2.1659 |
-3.1705 |
0.0000 |
|
-3.8305 |
0.2659 |
0.0000 |
| C3 |
1.4132 |
-1.3838 |
0.0000 |
|
-1.9084 |
0.5198 |
0.0000 |
| H4 |
1.9595 |
-1.0424 |
0.8786 |
|
-1.8900 |
1.1637 |
0.8786 |
| H5 |
1.9595 |
-1.0424 |
-0.8786 |
|
-1.8900 |
1.1637 |
-0.8786 |
| C6 |
0.0129 |
-0.8042 |
0.0000 |
|
-0.7004 |
-0.3955 |
0.0000 |
| H7 |
-0.5140 |
-1.1846 |
-0.8707 |
|
-0.7622 |
-1.0424 |
-0.8707 |
| H8 |
-0.5140 |
-1.1846 |
0.8707 |
|
-0.7622 |
-1.0424 |
0.8707 |
| C9 |
0.0000 |
0.7233 |
0.0000 |
|
0.6241 |
0.3657 |
0.0000 |
| H10 |
0.5406 |
1.0928 |
0.8702 |
|
0.6695 |
1.0189 |
0.8702 |
| H11 |
0.5406 |
1.0928 |
-0.8702 |
|
0.6695 |
1.0189 |
-0.8702 |
| C12 |
-1.4106 |
1.3116 |
0.0000 |
|
1.8448 |
-0.5540 |
0.0000 |
| H13 |
-1.9528 |
0.9461 |
0.8692 |
|
1.8036 |
-1.2066 |
0.8692 |
| H14 |
-1.9528 |
0.9461 |
-0.8692 |
|
1.8036 |
-1.2066 |
-0.8692 |
| C15 |
-1.4224 |
2.8384 |
0.0000 |
|
3.1680 |
0.2077 |
0.0000 |
| H16 |
-0.9191 |
3.2370 |
0.8761 |
|
3.2576 |
0.8434 |
0.8761 |
| H17 |
-0.9191 |
3.2370 |
-0.8761 |
|
3.2576 |
0.8434 |
-0.8761 |
| H18 |
-2.4361 |
3.2261 |
0.0000 |
|
4.0151 |
-0.4709 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| O1 |
|
0.9391 |
1.4031 |
2.0550 |
2.0550 |
2.3664 |
2.5772 |
2.5772 |
3.7433 |
4.0463 |
4.0463 |
4.9164 |
5.0311 |
5.0311 |
6.2506 |
6.4792 |
6.4792 |
7.0815 |
| H2 |
0.9391 |
| 1.9387 |
2.3115 |
2.3115 |
3.1992 |
3.4473 |
3.4473 |
4.4556 |
4.6448 |
4.6448 |
5.7342 |
5.8878 |
5.8878 |
6.9987 |
7.1653 |
7.1653 |
7.8800 |
| C3 |
1.4031 |
1.9387 |
|
1.0894 |
1.0894 |
1.5156 |
2.1242 |
2.1242 |
2.5372 |
2.7663 |
2.7663 |
3.9038 |
4.1851 |
4.1851 |
5.0861 |
5.2497 |
5.2497 |
6.0058 |
| H4 |
2.0550 |
2.3115 |
1.0894 |
| 1.7571 |
2.1490 |
3.0329 |
2.4776 |
2.7802 |
2.5637 |
3.1033 |
4.2037 |
4.3887 |
4.7239 |
5.2221 |
5.1576 |
5.4479 |
6.1898 |
| H5 |
2.0550 |
2.3115 |
1.0894 |
1.7571 |
| 2.1490 |
2.4776 |
3.0329 |
2.7802 |
3.1033 |
2.5637 |
4.2037 |
4.7239 |
4.3887 |
5.2221 |
5.4479 |
5.1576 |
6.1898 |
| C6 |
2.3664 |
3.1992 |
1.5156 |
2.1490 |
2.1490 |
|
1.0865 |
1.0865 |
1.5276 |
2.1527 |
2.1527 |
2.5501 |
2.7719 |
2.7719 |
3.9152 |
4.2388 |
4.2388 |
4.7161 |
| H7 |
2.5772 |
3.4473 |
2.1242 |
3.0329 |
2.4776 |
1.0865 |
| 1.7415 |
2.1593 |
3.0544 |
2.5097 |
2.7916 |
3.1045 |
2.5710 |
4.2152 |
4.7714 |
4.4401 |
4.8895 |
| H8 |
2.5772 |
3.4473 |
2.1242 |
2.4776 |
3.0329 |
1.0865 |
1.7415 |
| 2.1593 |
2.5097 |
3.0544 |
2.7916 |
2.5710 |
3.1045 |
4.2152 |
4.4401 |
4.7714 |
4.8895 |
| C9 |
3.7433 |
4.4556 |
2.5372 |
2.7802 |
2.7802 |
1.5276 |
2.1593 |
2.1593 |
|
1.0890 |
1.0890 |
1.5284 |
2.1491 |
2.1491 |
2.5489 |
2.8162 |
2.8162 |
3.4927 |
| H10 |
4.0463 |
4.6448 |
2.7663 |
2.5637 |
3.1033 |
2.1527 |
3.0544 |
2.5097 |
1.0890 |
| 1.7404 |
2.1477 |
2.4978 |
3.0437 |
2.7673 |
2.5940 |
3.1270 |
3.7642 |
| H11 |
4.0463 |
4.6448 |
2.7663 |
3.1033 |
2.5637 |
2.1527 |
2.5097 |
3.0544 |
1.0890 |
1.7404 |
| 2.1477 |
3.0437 |
2.4978 |
2.7673 |
3.1270 |
2.5940 |
3.7642 |
| C12 |
4.9164 |
5.7342 |
3.9038 |
4.2037 |
4.2037 |
2.5501 |
2.7916 |
2.7916 |
1.5284 |
2.1477 |
2.1477 |
|
1.0877 |
1.0877 |
1.5268 |
2.1717 |
2.1717 |
2.1718 |
| H13 |
5.0311 |
5.8878 |
4.1851 |
4.3887 |
4.7239 |
2.7719 |
3.1045 |
2.5710 |
2.1491 |
2.4978 |
3.0437 |
1.0877 |
| 1.7385 |
2.1488 |
2.5133 |
3.0599 |
2.4875 |
| H14 |
5.0311 |
5.8878 |
4.1851 |
4.7239 |
4.3887 |
2.7719 |
2.5710 |
3.1045 |
2.1491 |
3.0437 |
2.4978 |
1.0877 |
1.7385 |
| 2.1488 |
3.0599 |
2.5133 |
2.4875 |
| C15 |
6.2506 |
6.9987 |
5.0861 |
5.2221 |
5.2221 |
3.9152 |
4.2152 |
4.2152 |
2.5489 |
2.7673 |
2.7673 |
1.5268 |
2.1488 |
2.1488 |
|
1.0862 |
1.0862 |
1.0853 |
| H16 |
6.4792 |
7.1653 |
5.2497 |
5.1576 |
5.4479 |
4.2388 |
4.7714 |
4.4401 |
2.8162 |
2.5940 |
3.1270 |
2.1717 |
2.5133 |
3.0599 |
1.0862 |
| 1.7523 |
1.7518 |
| H17 |
6.4792 |
7.1653 |
5.2497 |
5.4479 |
5.1576 |
4.2388 |
4.4401 |
4.7714 |
2.8162 |
3.1270 |
2.5940 |
2.1717 |
3.0599 |
2.5133 |
1.0862 |
1.7523 |
| 1.7518 |
| H18 |
7.0815 |
7.8800 |
6.0058 |
6.1898 |
6.1898 |
4.7161 |
4.8895 |
4.8895 |
3.4927 |
3.7642 |
3.7642 |
2.1718 |
2.4875 |
2.4875 |
1.0853 |
1.7518 |
1.7518 |
|
Maximum atom distance is 7.8800Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C6 |
108.282 |
|
C3 |
C6 |
C9 |
112.967 |
|
C6 |
C9 |
C12 |
113.123 |
|
C9 |
C12 |
C15 |
113.083 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H4 |
110.443 |
|
O1 |
C3 |
H5 |
110.443 |
|
H2 |
O1 |
C3 |
110.156 |
|
C3 |
C6 |
H7 |
108.312 |
|
C3 |
C6 |
H8 |
108.312 |
|
H4 |
C3 |
H5 |
107.502 |
|
H4 |
C3 |
C6 |
110.088 |
|
H5 |
C3 |
C6 |
110.088 |
|
C6 |
C9 |
H10 |
109.577 |
|
C6 |
C9 |
H11 |
109.577 |
|
H7 |
C6 |
H8 |
106.531 |
|
H7 |
C6 |
C9 |
110.242 |
|
H8 |
C6 |
C9 |
110.242 |
|
C9 |
C12 |
H13 |
109.311 |
|
C9 |
C12 |
H14 |
109.311 |
|
H10 |
C9 |
H11 |
106.075 |
|
H10 |
C9 |
C12 |
109.123 |
|
H11 |
C9 |
C12 |
109.123 |
|
C12 |
C15 |
H16 |
111.311 |
|
C12 |
C15 |
H17 |
111.311 |
|
C12 |
C15 |
H18 |
111.377 |
|
H13 |
C12 |
H14 |
106.097 |
|
H13 |
C12 |
C15 |
109.400 |
|
H14 |
C12 |
C15 |
109.400 |
|
H16 |
C15 |
H17 |
107.531 |
|
H16 |
C15 |
H18 |
107.555 |
|
H17 |
C15 |
H18 |
107.555 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.