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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 (3-Pentanol)
1A C1
1910171554
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 INChIKey=AQIXEPGDORPWBJ-UHFFFAOYSA-N
CID/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0066 |
-0.0152 |
0.2452 |
|
0.0068 |
-0.0255 |
0.2443 |
C2 |
-1.2808 |
-0.7201 |
-0.2348 |
|
1.2839 |
-0.7038 |
-0.2652 |
C3 |
1.2715 |
-0.7468 |
-0.1979 |
|
-1.2682 |
-0.7435 |
-0.2290 |
C4 |
-2.5492 |
0.0208 |
0.2360 |
|
2.5492 |
0.0223 |
0.2361 |
C5 |
2.5522 |
0.0130 |
0.2103 |
|
-2.5521 |
-0.0074 |
0.2111 |
O6 |
-0.0576 |
1.3220 |
-0.3483 |
|
0.0515 |
1.3358 |
-0.2922 |
H7 |
-0.0230 |
0.0526 |
1.3397 |
|
0.0233 |
-0.0039 |
1.3407 |
H8 |
-1.2768 |
-1.7503 |
0.1282 |
|
1.2847 |
-1.7484 |
0.0539 |
H9 |
-1.2507 |
-0.7417 |
-1.3259 |
|
1.2535 |
-0.6794 |
-1.3563 |
H10 |
1.2388 |
-0.8490 |
-1.2842 |
|
-1.2354 |
-0.7996 |
-1.3187 |
H11 |
1.2728 |
-1.7475 |
0.2397 |
|
-1.2649 |
-1.7617 |
0.1660 |
H12 |
-3.4486 |
-0.4389 |
-0.1760 |
|
3.4505 |
-0.4155 |
-0.1950 |
H13 |
-2.6215 |
0.0019 |
1.3259 |
|
2.6220 |
-0.0423 |
1.3243 |
H14 |
-2.4885 |
1.0556 |
-0.0932 |
|
2.4837 |
1.0698 |
-0.0490 |
H15 |
3.4451 |
-0.5246 |
-0.1100 |
|
-3.4427 |
-0.5351 |
-0.1314 |
H16 |
2.5612 |
0.9965 |
-0.2603 |
|
-2.5658 |
0.9951 |
-0.2175 |
H17 |
2.5992 |
0.1388 |
1.2948 |
|
-2.5993 |
0.0723 |
1.3000 |
H18 |
0.5308 |
1.9204 |
0.1555 |
|
-0.5394 |
1.9097 |
0.2365 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
C1 |
|
1.5333 |
1.5379 |
2.5429 |
2.5592 |
1.4638 |
1.0967 |
2.1536 |
2.1316 |
2.1413 |
2.1535 |
3.4935 |
2.8295 |
2.7241 |
3.5071 |
2.8059 |
2.8135 |
2.0108 |
C2 |
1.5333 |
| 2.5527 |
1.5426 |
3.9277 |
2.3831 |
2.1583 |
1.0923 |
1.0917 |
2.7324 |
2.7931 |
2.1868 |
2.1805 |
2.1522 |
4.7316 |
4.2082 |
4.2581 |
3.2259 |
C3 |
1.5379 |
2.5527 |
| 3.9211 |
1.5440 |
2.4636 |
2.1631 |
2.7581 |
2.7630 |
1.0916 |
1.0921 |
4.7302 |
4.2471 |
4.1710 |
2.1867 |
2.1695 |
2.1852 |
2.7906 |
C4 |
2.5429 |
1.5426 |
3.9211 |
| 5.1014 |
2.8710 |
2.7570 |
2.1835 |
2.1696 |
4.1733 |
4.2113 |
1.0909 |
1.0925 |
1.0876 |
6.0290 |
5.2264 |
5.2575 |
3.6196 |
C5 |
2.5592 |
3.9277 |
1.5440 |
5.1014 |
| 2.9726 |
2.8122 |
4.2163 |
4.1703 |
2.1683 |
2.1764 |
6.0302 |
5.2926 |
5.1563 |
1.0904 |
1.0904 |
1.0928 |
2.7798 |
O6 |
1.4638 |
2.3831 |
2.4636 |
2.8710 |
2.9726 |
| 2.1123 |
3.3395 |
2.5764 |
2.6962 |
3.3967 |
3.8248 |
3.3345 |
2.4587 |
3.9668 |
2.6405 |
3.3404 |
0.9788 |
H7 |
1.0967 |
2.1583 |
2.1631 |
2.7570 |
2.8122 |
2.1123 |
| 2.5081 |
3.0403 |
3.0479 |
2.4758 |
3.7781 |
2.5990 |
3.0228 |
3.8030 |
3.1827 |
2.6240 |
2.2798 |
H8 |
2.1536 |
1.0923 |
2.7581 |
2.1835 |
4.2163 |
3.3395 |
2.5081 |
| 1.7699 |
3.0225 |
2.5521 |
2.5552 |
2.5126 |
3.0644 |
4.8842 |
4.7357 |
4.4669 |
4.0917 |
H9 |
2.1316 |
1.0917 |
2.7630 |
2.1696 |
4.1703 |
2.5764 |
3.0403 |
1.7699 |
| 2.4921 |
3.1354 |
2.4990 |
3.0764 |
2.5064 |
4.8555 |
4.3229 |
4.7397 |
3.5291 |
H10 |
2.1413 |
2.7324 |
1.0916 |
4.1733 |
2.1683 |
2.6962 |
3.0479 |
3.0225 |
2.4921 |
| 1.7695 |
4.8340 |
4.7369 |
4.3518 |
2.5203 |
2.4906 |
3.0786 |
3.2005 |
H11 |
2.1535 |
2.7931 |
1.0921 |
4.2113 |
2.1764 |
3.3967 |
2.4758 |
2.5521 |
3.1354 |
1.7695 |
| 4.9170 |
4.4052 |
4.7027 |
2.5172 |
3.0724 |
2.5358 |
3.7431 |
H12 |
3.4935 |
2.1868 |
4.7302 |
1.0909 |
6.0302 |
3.8248 |
3.7781 |
2.5552 |
2.4990 |
4.8340 |
4.9170 |
| 1.7704 |
1.7783 |
6.8946 |
6.1795 |
6.2508 |
4.6381 |
H13 |
2.8295 |
2.1805 |
4.2471 |
1.0925 |
5.2926 |
3.3345 |
2.5990 |
2.5126 |
3.0764 |
4.7369 |
4.4052 |
1.7704 |
| 1.7725 |
6.2564 |
5.5106 |
5.2226 |
3.8714 |
H14 |
2.7241 |
2.1522 |
4.1710 |
1.0876 |
5.1563 |
2.4587 |
3.0228 |
3.0644 |
2.5064 |
4.3518 |
4.7027 |
1.7783 |
1.7725 |
| 6.1404 |
5.0528 |
5.3527 |
3.1505 |
H15 |
3.5071 |
4.7316 |
2.1867 |
6.0290 |
1.0904 |
3.9668 |
3.8030 |
4.8842 |
4.8555 |
2.5203 |
2.5172 |
6.8946 |
6.2564 |
6.1404 |
| 1.7657 |
1.7689 |
3.8134 |
H16 |
2.8059 |
4.2082 |
2.1695 |
5.2264 |
1.0904 |
2.6405 |
3.1827 |
4.7357 |
4.3229 |
2.4906 |
3.0724 |
6.1795 |
5.5106 |
5.0528 |
1.7657 |
| 1.7764 |
2.2692 |
H17 |
2.8135 |
4.2581 |
2.1852 |
5.2575 |
1.0928 |
3.3404 |
2.6240 |
4.4669 |
4.7397 |
3.0786 |
2.5358 |
6.2508 |
5.2226 |
5.3527 |
1.7689 |
1.7764 |
| 2.9581 |
H18 |
2.0108 |
3.2259 |
2.7906 |
3.6196 |
2.7798 |
0.9788 |
2.2798 |
4.0917 |
3.5291 |
3.2005 |
3.7431 |
4.6381 |
3.8714 |
3.1505 |
3.8134 |
2.2692 |
2.9581 |
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Maximum atom distance is 6.8946Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
111.530 |
|
C1 |
C3 |
C5 |
112.274 |
C2 |
C1 |
C3 |
112.441 |
|
C2 |
C1 |
O6 |
105.314 |
C3 |
C1 |
O6 |
110.289 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
109.061 |
|
C1 |
C2 |
H9 |
107.399 |
C1 |
C3 |
H10 |
107.835 |
|
C1 |
C3 |
H11 |
108.750 |
C1 |
O6 |
H18 |
109.198 |
|
C2 |
C1 |
H7 |
109.171 |
C2 |
C4 |
H12 |
111.118 |
|
C2 |
C4 |
H13 |
110.520 |
C2 |
C4 |
H14 |
108.587 |
|
C3 |
C1 |
H7 |
109.230 |
C3 |
C5 |
H15 |
111.036 |
|
C3 |
C5 |
H16 |
109.675 |
C3 |
C5 |
H17 |
110.777 |
|
C4 |
C2 |
H8 |
110.771 |
C4 |
C2 |
H9 |
109.704 |
|
C5 |
C3 |
H10 |
109.513 |
C5 |
C3 |
H11 |
110.115 |
|
O6 |
C1 |
H7 |
110.340 |
H8 |
C2 |
H9 |
108.263 |
|
H10 |
C3 |
H11 |
108.245 |
H12 |
C4 |
H13 |
108.356 |
|
H12 |
C4 |
H14 |
109.436 |
H13 |
C4 |
H14 |
108.789 |
|
H15 |
C5 |
H16 |
108.125 |
H15 |
C5 |
H17 |
108.245 |
|
H16 |
C5 |
H17 |
108.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.