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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 (1-Pentanol)
1A' CS
1910171554
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3056 |
-2.7921 |
0.0000 |
|
-1.7515 |
2.5363 |
0.0000 |
| H2 |
2.1890 |
-3.1650 |
0.0000 |
|
-1.6275 |
3.4872 |
0.0000 |
| C3 |
1.4170 |
-1.3771 |
0.0000 |
|
-0.4737 |
1.9183 |
0.0000 |
| H4 |
1.9583 |
-1.0157 |
0.8827 |
|
0.1115 |
2.2032 |
0.8827 |
| H5 |
1.9583 |
-1.0157 |
-0.8827 |
|
0.1115 |
2.2032 |
-0.8827 |
| C6 |
0.0124 |
-0.8020 |
0.0000 |
|
-0.6861 |
0.4154 |
0.0000 |
| H7 |
-0.5150 |
-1.1821 |
-0.8769 |
|
-1.2804 |
0.1520 |
-0.8769 |
| H8 |
-0.5150 |
-1.1821 |
0.8769 |
|
-1.2804 |
0.1520 |
0.8769 |
| C9 |
0.0000 |
0.7256 |
0.0000 |
|
0.6264 |
-0.3662 |
0.0000 |
| H10 |
0.5406 |
1.0961 |
0.8758 |
|
1.2191 |
-0.0865 |
0.8758 |
| H11 |
0.5406 |
1.0961 |
-0.8758 |
|
1.2191 |
-0.0865 |
-0.8758 |
| C12 |
-1.4123 |
1.3090 |
0.0000 |
|
0.4173 |
-1.8799 |
0.0000 |
| H13 |
-1.9519 |
0.9392 |
0.8748 |
|
-0.1743 |
-2.1591 |
0.8748 |
| H14 |
-1.9519 |
0.9392 |
-0.8748 |
|
-0.1743 |
-2.1591 |
-0.8748 |
| C15 |
-1.4223 |
2.8358 |
0.0000 |
|
1.7303 |
-2.6591 |
0.0000 |
| H16 |
-0.9134 |
3.2277 |
0.8807 |
|
2.3254 |
-2.4175 |
0.8807 |
| H17 |
-0.9134 |
3.2277 |
-0.8807 |
|
2.3254 |
-2.4175 |
-0.8807 |
| H18 |
-2.4399 |
3.2242 |
0.0000 |
|
1.5520 |
-3.7336 |
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 |
|
0.9589 |
1.4194 |
2.0882 |
2.0882 |
2.3735 |
2.5838 |
2.5838 |
3.7522 |
4.0584 |
4.0584 |
4.9200 |
5.0299 |
5.0299 |
6.2542 |
6.4759 |
6.4759 |
7.0869 |
| H2 |
0.9589 |
| 1.9474 |
2.3349 |
2.3349 |
3.2128 |
3.4659 |
3.4659 |
4.4641 |
4.6520 |
4.6520 |
5.7433 |
5.8955 |
5.8955 |
7.0037 |
7.1601 |
7.1601 |
7.8897 |
| C3 |
1.4194 |
1.9474 |
|
1.0967 |
1.0967 |
1.5178 |
2.1306 |
2.1306 |
2.5356 |
2.7662 |
2.7662 |
3.9013 |
4.1809 |
4.1809 |
5.0804 |
5.2355 |
5.2355 |
6.0039 |
| H4 |
2.0882 |
2.3349 |
1.0967 |
| 1.7653 |
2.1474 |
3.0399 |
2.4789 |
2.7652 |
2.5436 |
3.0922 |
4.1886 |
4.3717 |
4.7117 |
5.2002 |
5.1238 |
5.4187 |
6.1725 |
| H5 |
2.0882 |
2.3349 |
1.0967 |
1.7653 |
| 2.1474 |
2.4789 |
3.0399 |
2.7652 |
3.0922 |
2.5436 |
4.1886 |
4.7117 |
4.3717 |
5.2002 |
5.4187 |
5.1238 |
6.1725 |
| C6 |
2.3735 |
3.2128 |
1.5178 |
2.1474 |
2.1474 |
|
1.0916 |
1.0916 |
1.5276 |
2.1561 |
2.1561 |
2.5467 |
2.7668 |
2.7668 |
3.9105 |
4.2273 |
4.2273 |
4.7141 |
| H7 |
2.5838 |
3.4659 |
2.1306 |
3.0399 |
2.4789 |
1.0916 |
| 1.7538 |
2.1618 |
3.0621 |
2.5108 |
2.7892 |
3.1037 |
2.5622 |
4.2114 |
4.7638 |
4.4277 |
4.8877 |
| H8 |
2.5838 |
3.4659 |
2.1306 |
2.4789 |
3.0399 |
1.0916 |
1.7538 |
| 2.1618 |
2.5108 |
3.0621 |
2.7892 |
2.5622 |
3.1037 |
4.2114 |
4.4277 |
4.7638 |
4.8877 |
| C9 |
3.7522 |
4.4641 |
2.5356 |
2.7652 |
2.7652 |
1.5276 |
2.1618 |
2.1618 |
|
1.0939 |
1.0939 |
1.5280 |
2.1496 |
2.1496 |
2.5448 |
2.8054 |
2.8054 |
3.4923 |
| H10 |
4.0584 |
4.6520 |
2.7662 |
2.5436 |
3.0922 |
2.1561 |
3.0621 |
2.5108 |
1.0939 |
| 1.7517 |
2.1508 |
2.4974 |
3.0499 |
2.7653 |
2.5802 |
3.1214 |
3.7655 |
| H11 |
4.0584 |
4.6520 |
2.7662 |
3.0922 |
2.5436 |
2.1561 |
2.5108 |
3.0621 |
1.0939 |
1.7517 |
| 2.1508 |
3.0499 |
2.4974 |
2.7653 |
3.1214 |
2.5802 |
3.7655 |
| C12 |
4.9200 |
5.7433 |
3.9013 |
4.1886 |
4.1886 |
2.5467 |
2.7892 |
2.7892 |
1.5280 |
2.1508 |
2.1508 |
|
1.0924 |
1.0924 |
1.5268 |
2.1693 |
2.1693 |
2.1734 |
| H13 |
5.0299 |
5.8955 |
4.1809 |
4.3717 |
4.7117 |
2.7668 |
3.1037 |
2.5622 |
2.1496 |
2.4974 |
3.0499 |
1.0924 |
| 1.7496 |
2.1547 |
2.5131 |
3.0655 |
2.4949 |
| H14 |
5.0299 |
5.8955 |
4.1809 |
4.7117 |
4.3717 |
2.7668 |
2.5622 |
3.1037 |
2.1496 |
3.0499 |
2.4974 |
1.0924 |
1.7496 |
| 2.1547 |
3.0655 |
2.5131 |
2.4949 |
| C15 |
6.2542 |
7.0037 |
5.0804 |
5.2002 |
5.2002 |
3.9105 |
4.2114 |
4.2114 |
2.5448 |
2.7653 |
2.7653 |
1.5268 |
2.1547 |
2.1547 |
|
1.0900 |
1.0900 |
1.0891 |
| H16 |
6.4759 |
7.1601 |
5.2355 |
5.1238 |
5.4187 |
4.2273 |
4.7638 |
4.4277 |
2.8054 |
2.5802 |
3.1214 |
2.1693 |
2.5131 |
3.0655 |
1.0900 |
| 1.7613 |
1.7623 |
| H17 |
6.4759 |
7.1601 |
5.2355 |
5.4187 |
5.1238 |
4.2273 |
4.4277 |
4.7638 |
2.8054 |
3.1214 |
2.5802 |
2.1693 |
3.0655 |
2.5131 |
1.0900 |
1.7613 |
| 1.7623 |
| H18 |
7.0869 |
7.8897 |
6.0039 |
6.1725 |
6.1725 |
4.7141 |
4.8877 |
4.8877 |
3.4923 |
3.7655 |
3.7655 |
2.1734 |
2.4949 |
2.4949 |
1.0891 |
1.7623 |
1.7623 |
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Maximum atom distance is 7.8897Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C6 |
107.770 |
|
C3 |
C6 |
C9 |
112.733 |
|
C6 |
C9 |
C12 |
112.911 |
|
C9 |
C12 |
C15 |
112.825 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H4 |
111.546 |
|
O1 |
C3 |
H5 |
111.546 |
|
H2 |
O1 |
C3 |
108.385 |
|
C3 |
C6 |
H7 |
108.368 |
|
C3 |
C6 |
H8 |
108.368 |
|
H4 |
C3 |
H5 |
107.186 |
|
H4 |
C3 |
C6 |
109.385 |
|
H5 |
C3 |
C6 |
109.385 |
|
C6 |
C9 |
H10 |
109.555 |
|
C6 |
C9 |
H11 |
109.555 |
|
H7 |
C6 |
H8 |
106.900 |
|
H7 |
C6 |
C9 |
110.139 |
|
H8 |
C6 |
C9 |
110.139 |
|
C9 |
C12 |
H13 |
109.107 |
|
C9 |
C12 |
H14 |
109.107 |
|
H10 |
C9 |
H11 |
106.387 |
|
H10 |
C9 |
C12 |
109.110 |
|
H11 |
C9 |
C12 |
109.110 |
|
C12 |
C15 |
H16 |
110.880 |
|
C12 |
C15 |
H17 |
110.880 |
|
C12 |
C15 |
H18 |
111.268 |
|
H13 |
C12 |
H14 |
106.421 |
|
H13 |
C12 |
C15 |
109.588 |
|
H14 |
C12 |
C15 |
109.588 |
|
H16 |
C15 |
H17 |
107.787 |
|
H16 |
C15 |
H18 |
107.941 |
|
H17 |
C15 |
H18 |
107.941 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.