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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 C4H10O (1-Propanol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
MP2=FULL/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4459 |
0.0043 |
-0.3545 |
|
0.4432 |
-0.0055 |
-0.3579 |
| C2 |
-0.7621 |
-0.6910 |
0.2363 |
|
-0.7765 |
-0.6732 |
0.2406 |
| C3 |
1.7017 |
-0.7527 |
0.0306 |
|
1.6835 |
-0.7929 |
0.0163 |
| C4 |
0.5233 |
1.4463 |
0.1050 |
|
0.5583 |
1.4333 |
0.1039 |
| O5 |
-1.9929 |
-0.1153 |
-0.1566 |
|
-1.9962 |
-0.0676 |
-0.1418 |
| H6 |
0.3326 |
-0.0141 |
-1.4395 |
|
0.3214 |
-0.0189 |
-1.4420 |
| H7 |
1.6540 |
-1.7884 |
-0.3016 |
|
1.6087 |
-1.8265 |
-0.3175 |
| H8 |
2.5805 |
-0.2925 |
-0.4155 |
|
2.5697 |
-0.3528 |
-0.4355 |
| H9 |
1.8341 |
-0.7495 |
1.1123 |
|
1.8241 |
-0.7952 |
1.0970 |
| H10 |
-0.3494 |
2.0131 |
-0.2139 |
|
-0.3031 |
2.0213 |
-0.2073 |
| H11 |
0.5937 |
1.4971 |
1.1922 |
|
0.6380 |
1.4800 |
1.1907 |
| H12 |
1.4025 |
1.9342 |
-0.3106 |
|
1.4457 |
1.9010 |
-0.3174 |
| H13 |
-0.7881 |
-1.7214 |
-0.1120 |
|
-0.8295 |
-1.7020 |
-0.1095 |
| H14 |
-0.6646 |
-0.7118 |
1.3265 |
|
-0.6713 |
-0.6987 |
1.3301 |
| H15 |
-2.1048 |
0.7137 |
0.3110 |
|
-2.0849 |
0.7628 |
0.3282 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5139 |
1.5160 |
1.5154 |
2.4497 |
1.0910 |
2.1624 |
2.1560 |
2.1557 |
2.1651 |
2.1547 |
2.1544 |
2.1353 |
2.1382 |
2.7299 |
| C2 |
1.5139 |
| 2.4731 |
2.4976 |
1.4145 |
2.1130 |
2.7075 |
3.4288 |
2.7407 |
2.7722 |
2.7459 |
3.4462 |
1.0880 |
1.0948 |
1.9447 |
| C3 |
1.5160 |
2.4731 |
| 2.4959 |
3.7538 |
2.1403 |
1.0887 |
1.0878 |
1.0898 |
3.4520 |
2.7637 |
2.7249 |
2.6754 |
2.6982 |
4.0888 |
| C4 |
1.5154 |
2.4976 |
2.4959 |
| 2.9730 |
2.1342 |
3.4506 |
2.7434 |
2.7486 |
1.0884 |
1.0907 |
1.0880 |
3.4353 |
2.7497 |
2.7361 |
| O5 |
2.4497 |
1.4145 |
3.7538 |
2.9730 |
| 2.6578 |
4.0149 |
4.5842 |
4.0815 |
2.6897 |
3.3332 |
3.9690 |
2.0083 |
2.0785 |
0.9584 |
| H6 |
1.0910 |
2.1130 |
2.1403 |
2.1342 |
2.6578 |
| 2.4877 |
2.4858 |
3.0508 |
2.4651 |
3.0460 |
2.4930 |
2.4358 |
3.0220 |
3.0879 |
| H7 |
2.1624 |
2.7075 |
1.0887 |
3.4506 |
4.0149 |
2.4877 |
| 1.7633 |
1.7637 |
4.2979 |
3.7616 |
3.7311 |
2.4503 |
3.0307 |
4.5568 |
| H8 |
2.1560 |
3.4288 |
1.0878 |
2.7434 |
4.5842 |
2.4858 |
1.7633 |
| 1.7608 |
3.7338 |
3.1201 |
2.5213 |
3.6717 |
3.7069 |
4.8469 |
| H9 |
2.1557 |
2.7407 |
1.0898 |
2.7486 |
4.0815 |
3.0508 |
1.7637 |
1.7608 |
| 3.7628 |
2.5675 |
3.0681 |
3.0528 |
2.5081 |
4.2776 |
| H10 |
2.1651 |
2.7722 |
3.4520 |
1.0884 |
2.6897 |
2.4651 |
4.2979 |
3.7338 |
3.7628 |
| 1.7700 |
1.7564 |
3.7616 |
3.1460 |
2.2461 |
| H11 |
2.1547 |
2.7459 |
2.7637 |
1.0907 |
3.3332 |
3.0460 |
3.7616 |
3.1201 |
2.5675 |
1.7700 |
| 1.7617 |
3.7376 |
2.5457 |
2.9449 |
| H12 |
2.1544 |
3.4462 |
2.7249 |
1.0880 |
3.9690 |
2.4930 |
3.7311 |
2.5213 |
3.0681 |
1.7564 |
1.7617 |
| 4.2663 |
3.7356 |
3.7652 |
| H13 |
2.1353 |
1.0880 |
2.6754 |
3.4353 |
2.0083 |
2.4358 |
2.4503 |
3.6717 |
3.0528 |
3.7616 |
3.7376 |
4.2663 |
| 1.7618 |
2.8005 |
| H14 |
2.1382 |
1.0948 |
2.6982 |
2.7497 |
2.0785 |
3.0220 |
3.0307 |
3.7069 |
2.5081 |
3.1460 |
2.5457 |
3.7356 |
1.7618 |
| 2.2667 |
| H15 |
2.7299 |
1.9447 |
4.0888 |
2.7361 |
0.9584 |
3.0879 |
4.5568 |
4.8469 |
4.2776 |
2.2461 |
2.9449 |
3.7652 |
2.8005 |
2.2667 |
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Maximum atom distance is 4.8469Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.515 |
|
C2 |
C1 |
C3 |
109.419 |
|
C2 |
C1 |
C4 |
111.069 |
|
C3 |
C1 |
C4 |
110.840 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.214 |
|
C1 |
C2 |
H14 |
109.044 |
|
C1 |
C3 |
H7 |
111.172 |
|
C1 |
C3 |
H8 |
110.720 |
|
C1 |
C3 |
H9 |
110.573 |
|
C1 |
C4 |
H10 |
111.450 |
|
C1 |
C4 |
H11 |
110.478 |
|
C1 |
C4 |
H12 |
110.619 |
|
C2 |
C1 |
H6 |
107.308 |
|
C2 |
O5 |
H15 |
108.551 |
|
C3 |
C1 |
H6 |
109.282 |
|
C4 |
C1 |
H6 |
108.840 |
|
O5 |
C2 |
H13 |
106.010 |
|
O5 |
C2 |
H14 |
111.216 |
|
H7 |
C3 |
H8 |
108.223 |
|
H7 |
C3 |
H9 |
108.116 |
|
H8 |
C3 |
H9 |
107.921 |
|
H10 |
C4 |
H11 |
108.637 |
|
H10 |
C4 |
H12 |
107.614 |
|
H11 |
C4 |
H12 |
107.922 |
|
H13 |
C2 |
H14 |
107.633 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.