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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
B3PW91/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0085 |
0.0325 |
0.2061 |
|
0.0084 |
0.0240 |
0.2073 |
| C2 |
-1.2735 |
-0.6707 |
-0.2581 |
|
1.2767 |
-0.6531 |
-0.2859 |
| C3 |
1.2535 |
-0.7094 |
-0.2248 |
|
-1.2500 |
-0.7057 |
-0.2538 |
| C4 |
-2.5530 |
-0.0345 |
0.2654 |
|
2.5532 |
-0.0327 |
0.2633 |
| C5 |
2.5447 |
-0.0525 |
0.2441 |
|
-2.5443 |
-0.0754 |
0.2422 |
| O6 |
-0.0484 |
1.3535 |
-0.3278 |
|
0.0415 |
1.3661 |
-0.2714 |
| H7 |
-0.0232 |
0.0860 |
1.3066 |
|
0.0233 |
0.0319 |
1.3091 |
| H8 |
-1.2185 |
-1.7171 |
0.0561 |
|
1.2271 |
-1.7118 |
-0.0154 |
| H9 |
-1.2765 |
-0.6708 |
-1.3526 |
|
1.2792 |
-0.6077 |
-1.3796 |
| H10 |
1.2504 |
-0.7882 |
-1.3162 |
|
-1.2470 |
-0.7392 |
-1.3475 |
| H11 |
1.2011 |
-1.7300 |
0.1668 |
|
-1.1923 |
-1.7415 |
0.0952 |
| H12 |
-3.4346 |
-0.5571 |
-0.1102 |
|
3.4373 |
-0.5348 |
-0.1339 |
| H13 |
-2.5907 |
-0.0651 |
1.3575 |
|
2.5916 |
-0.1083 |
1.3531 |
| H14 |
-2.6200 |
1.0091 |
-0.0419 |
|
2.6149 |
1.0231 |
-0.0006 |
| H15 |
3.4162 |
-0.6389 |
-0.0514 |
|
-3.4130 |
-0.6534 |
-0.0772 |
| H16 |
2.6726 |
0.9426 |
-0.1895 |
|
-2.6774 |
0.9362 |
-0.1497 |
| H17 |
2.5694 |
0.0465 |
1.3328 |
|
-2.5691 |
-0.0217 |
1.3341 |
| H18 |
0.6620 |
1.8627 |
0.0679 |
|
-0.6713 |
1.8549 |
0.1452 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5199 |
1.5260 |
2.5461 |
2.5549 |
1.4254 |
1.1019 |
2.1326 |
2.1289 |
2.1391 |
2.1380 |
3.4908 |
2.8290 |
2.7991 |
3.4994 |
2.8588 |
2.8134 |
1.9540 |
| C2 |
1.5199 |
| 2.5275 |
1.5218 |
3.9004 |
2.3671 |
2.1410 |
1.0939 |
1.0946 |
2.7392 |
2.7251 |
2.1691 |
2.1707 |
2.1637 |
4.6943 |
4.2637 |
4.2206 |
3.2048 |
| C3 |
1.5260 |
2.5275 |
| 3.8968 |
1.5227 |
2.4415 |
2.1466 |
2.6842 |
2.7702 |
1.0943 |
1.0945 |
4.6919 |
4.2067 |
4.2415 |
2.1708 |
2.1781 |
2.1747 |
2.6553 |
| C4 |
2.5461 |
1.5218 |
3.8968 |
| 5.0978 |
2.9243 |
2.7383 |
2.1578 |
2.1570 |
4.1875 |
4.1204 |
1.0915 |
1.0931 |
1.0899 |
6.0081 |
5.3356 |
5.2331 |
3.7382 |
| C5 |
2.5549 |
3.9004 |
1.5227 |
5.0978 |
| 3.0047 |
2.7825 |
4.1192 |
4.1872 |
2.1566 |
2.1506 |
6.0110 |
5.2547 |
5.2804 |
1.0912 |
1.0930 |
1.0935 |
2.6914 |
| O6 |
1.4254 |
2.3671 |
2.4415 |
2.9243 |
3.0047 |
| 2.0685 |
3.3083 |
2.5800 |
2.6927 |
3.3636 |
3.8941 |
3.3639 |
2.6102 |
4.0062 |
2.7554 |
3.3644 |
0.9595 |
| H7 |
1.1019 |
2.1410 |
2.1466 |
2.7383 |
2.7825 |
2.0685 |
| 2.4988 |
3.0356 |
3.0440 |
2.4690 |
3.7495 |
2.5724 |
3.0682 |
3.7682 |
3.1999 |
2.5931 |
2.2717 |
| H8 |
2.1326 |
1.0939 |
2.6842 |
2.1578 |
4.1192 |
3.3083 |
2.4988 |
| 1.7557 |
2.9735 |
2.4222 |
2.5069 |
2.5111 |
3.0669 |
4.7597 |
4.7196 |
4.3691 |
4.0437 |
| H9 |
2.1289 |
1.0946 |
2.7702 |
2.1570 |
4.1872 |
2.5800 |
3.0356 |
1.7557 |
| 2.5298 |
3.0934 |
2.4928 |
3.0723 |
2.5190 |
4.8698 |
4.4217 |
4.7452 |
3.4920 |
| H10 |
2.1391 |
2.7392 |
1.0943 |
4.1875 |
2.1566 |
2.6927 |
3.0440 |
2.9735 |
2.5298 |
| 1.7575 |
4.8432 |
4.7356 |
4.4535 |
2.5125 |
2.5076 |
3.0747 |
3.0478 |
| H11 |
2.1380 |
2.7251 |
1.0945 |
4.1204 |
2.1506 |
3.3636 |
2.4690 |
2.4222 |
3.0934 |
1.7575 |
| 4.7898 |
4.3090 |
4.7060 |
2.4789 |
3.0717 |
2.5274 |
3.6343 |
| H12 |
3.4908 |
2.1691 |
4.6919 |
1.0915 |
6.0110 |
3.8941 |
3.7495 |
2.5069 |
2.4928 |
4.8432 |
4.7898 |
| 1.7631 |
1.7667 |
6.8515 |
6.2891 |
6.2044 |
4.7612 |
| H13 |
2.8290 |
2.1707 |
4.2067 |
1.0931 |
5.2547 |
3.3639 |
2.5724 |
2.5111 |
3.0723 |
4.7356 |
4.3090 |
1.7631 |
| 1.7643 |
6.1966 |
5.5777 |
5.1614 |
3.9949 |
| H14 |
2.7991 |
2.1637 |
4.2415 |
1.0899 |
5.2804 |
2.6102 |
3.0682 |
3.0669 |
2.5190 |
4.4535 |
4.7060 |
1.7667 |
1.7643 |
| 6.2571 |
5.2951 |
5.4540 |
3.3930 |
| H15 |
3.4994 |
4.6943 |
2.1708 |
6.0081 |
1.0912 |
4.0062 |
3.7682 |
4.7597 |
4.8698 |
2.5125 |
2.4789 |
6.8515 |
6.1966 |
6.2571 |
| 1.7531 |
1.7615 |
3.7226 |
| H16 |
2.8588 |
4.2637 |
2.1781 |
5.3356 |
1.0930 |
2.7554 |
3.1999 |
4.7196 |
4.4217 |
2.5076 |
3.0717 |
6.2891 |
5.5777 |
5.2951 |
1.7531 |
| 1.7694 |
2.2260 |
| H17 |
2.8134 |
4.2206 |
2.1747 |
5.2331 |
1.0935 |
3.3644 |
2.5931 |
4.3691 |
4.7452 |
3.0747 |
2.5274 |
6.2044 |
5.1614 |
5.4540 |
1.7615 |
1.7694 |
| 2.9218 |
| H18 |
1.9540 |
3.2048 |
2.6553 |
3.7382 |
2.6914 |
0.9595 |
2.2717 |
4.0437 |
3.4920 |
3.0478 |
3.6343 |
4.7612 |
3.9949 |
3.3930 |
3.7226 |
2.2260 |
2.9218 |
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Maximum atom distance is 6.8515Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.657 |
|
C1 |
C3 |
C5 |
113.866 |
|
C2 |
C1 |
C3 |
112.154 |
|
C2 |
C1 |
O6 |
106.921 |
|
C3 |
C1 |
O6 |
111.588 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.242 |
|
C1 |
C2 |
H9 |
107.921 |
|
C1 |
C3 |
H10 |
108.323 |
|
C1 |
C3 |
H11 |
108.224 |
|
C1 |
O6 |
H18 |
108.457 |
|
C2 |
C1 |
H7 |
108.442 |
|
C2 |
C4 |
H12 |
111.131 |
|
C2 |
C4 |
H13 |
111.159 |
|
C2 |
C4 |
H14 |
110.791 |
|
C3 |
C1 |
H7 |
108.464 |
|
C3 |
C5 |
H15 |
111.228 |
|
C3 |
C5 |
H16 |
111.705 |
|
C3 |
C5 |
H17 |
111.398 |
|
C4 |
C2 |
H8 |
110.084 |
|
C4 |
C2 |
H9 |
109.983 |
|
C5 |
C3 |
H10 |
109.915 |
|
C5 |
C3 |
H11 |
109.430 |
|
O6 |
C1 |
H7 |
109.193 |
|
H8 |
C2 |
H9 |
106.692 |
|
H10 |
C3 |
H11 |
106.832 |
|
H12 |
C4 |
H13 |
107.612 |
|
H12 |
C4 |
H14 |
108.163 |
|
H13 |
C4 |
H14 |
107.840 |
|
H15 |
C5 |
H16 |
106.762 |
|
H15 |
C5 |
H17 |
107.473 |
|
H16 |
C5 |
H17 |
108.048 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.