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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
HF/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4446 |
0.0038 |
-0.3416 |
|
-0.4474 |
0.0147 |
-0.3376 |
| C2 |
-0.7890 |
-0.6803 |
0.2473 |
|
0.7747 |
-0.6992 |
0.2398 |
| C3 |
1.7032 |
-0.7879 |
0.0226 |
|
-1.7213 |
-0.7470 |
0.0373 |
| C4 |
0.5626 |
1.4628 |
0.1073 |
|
-0.5265 |
1.4757 |
0.1133 |
| O5 |
-2.0078 |
-0.1068 |
-0.1625 |
|
2.0031 |
-0.1546 |
-0.1805 |
| H6 |
0.3294 |
-0.0102 |
-1.4284 |
|
-0.3423 |
-0.0011 |
-1.4254 |
| H7 |
1.6390 |
-1.8193 |
-0.3279 |
|
-1.6848 |
-1.7793 |
-0.3143 |
| H8 |
2.5895 |
-0.3389 |
-0.4268 |
|
-2.6005 |
-0.2766 |
-0.4039 |
| H9 |
1.8559 |
-0.8105 |
1.1044 |
|
-1.8648 |
-0.7669 |
1.1204 |
| H10 |
-0.2996 |
2.0537 |
-0.2042 |
|
0.3468 |
2.0461 |
-0.2056 |
| H11 |
0.6508 |
1.5325 |
1.1949 |
|
-0.6033 |
1.5466 |
1.2016 |
| H12 |
1.4462 |
1.9319 |
-0.3270 |
|
-1.4025 |
1.9662 |
-0.3128 |
| H13 |
-0.8262 |
-1.7155 |
-0.0868 |
|
0.7841 |
-1.7347 |
-0.0952 |
| H14 |
-0.7225 |
-0.6918 |
1.3404 |
|
0.7177 |
-0.7100 |
1.3335 |
| H15 |
-2.1288 |
0.7322 |
0.2475 |
|
2.1478 |
0.6809 |
0.2289 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5286 |
1.5310 |
1.5310 |
2.4613 |
1.0929 |
2.1796 |
2.1738 |
2.1785 |
2.1851 |
2.1772 |
2.1728 |
2.1531 |
2.1622 |
2.7386 |
| C2 |
1.5286 |
| 2.5047 |
2.5376 |
1.4079 |
2.1232 |
2.7429 |
3.4619 |
2.7833 |
2.8139 |
2.8049 |
3.4856 |
1.0884 |
1.0952 |
1.9468 |
| C3 |
1.5310 |
2.5047 |
| 2.5246 |
3.7775 |
2.1442 |
1.0912 |
1.0904 |
1.0927 |
3.4839 |
2.8047 |
2.7542 |
2.6963 |
2.7623 |
4.1286 |
| C4 |
1.5310 |
2.5376 |
2.5246 |
| 3.0238 |
2.1406 |
3.4814 |
2.7639 |
2.7990 |
1.0908 |
1.0933 |
1.0906 |
3.4739 |
2.7954 |
2.7923 |
| O5 |
2.4613 |
1.4079 |
3.7775 |
3.0238 |
| 2.6598 |
4.0322 |
4.6106 |
4.1265 |
2.7545 |
3.4055 |
4.0141 |
1.9975 |
2.0623 |
0.9416 |
| H6 |
1.0929 |
2.1232 |
2.1442 |
2.1406 |
2.6598 |
| 2.4898 |
2.4937 |
3.0635 |
2.4807 |
3.0601 |
2.4963 |
2.4584 |
3.0393 |
3.0664 |
| H7 |
2.1796 |
2.7429 |
1.0912 |
3.4814 |
4.0322 |
2.4898 |
| 1.7621 |
1.7652 |
4.3328 |
3.8118 |
3.7561 |
2.4791 |
3.1034 |
4.5866 |
| H8 |
2.1738 |
3.4619 |
1.0904 |
2.7639 |
4.6106 |
2.4937 |
1.7621 |
| 1.7622 |
3.7577 |
3.1449 |
2.5443 |
3.6983 |
3.7705 |
4.8850 |
| H9 |
2.1785 |
2.7833 |
1.0927 |
2.7990 |
4.1265 |
3.0635 |
1.7652 |
1.7622 |
| 3.8160 |
2.6363 |
3.1205 |
3.0710 |
2.5919 |
4.3579 |
| H10 |
2.1851 |
2.8139 |
3.4839 |
1.0908 |
2.7545 |
2.4807 |
4.3328 |
3.7577 |
3.8160 |
| 1.7699 |
1.7544 |
3.8076 |
3.1784 |
2.3013 |
| H11 |
2.1772 |
2.8049 |
2.8047 |
1.0933 |
3.4055 |
3.0601 |
3.8118 |
3.1449 |
2.6363 |
1.7699 |
| 1.7630 |
3.7912 |
2.6181 |
3.0437 |
| H12 |
2.1728 |
3.4856 |
2.7542 |
1.0906 |
4.0141 |
2.4963 |
3.7561 |
2.5443 |
3.1205 |
1.7544 |
1.7630 |
| 4.3041 |
3.7904 |
3.8144 |
| H13 |
2.1531 |
1.0884 |
2.6963 |
3.4739 |
1.9975 |
2.4584 |
2.4791 |
3.6983 |
3.0710 |
3.8076 |
3.7912 |
4.3041 |
| 1.7595 |
2.7928 |
| H14 |
2.1622 |
1.0952 |
2.7623 |
2.7954 |
2.0623 |
3.0393 |
3.1034 |
3.7705 |
2.5919 |
3.1784 |
2.6181 |
3.7904 |
1.7595 |
| 2.2803 |
| H15 |
2.7386 |
1.9468 |
4.1286 |
2.7923 |
0.9416 |
3.0664 |
4.5866 |
4.8850 |
4.3579 |
2.3013 |
3.0437 |
3.8144 |
2.7928 |
2.2803 |
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Maximum atom distance is 4.8850Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.837 |
|
C2 |
C1 |
C3 |
109.898 |
|
C2 |
C1 |
C4 |
112.070 |
|
C3 |
C1 |
C4 |
111.079 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.571 |
|
C1 |
C2 |
H14 |
109.891 |
|
C1 |
C3 |
H7 |
111.346 |
|
C1 |
C3 |
H8 |
110.924 |
|
C1 |
C3 |
H9 |
111.165 |
|
C1 |
C4 |
H10 |
111.808 |
|
C1 |
C4 |
H11 |
111.018 |
|
C1 |
C4 |
H12 |
110.830 |
|
C2 |
C1 |
H6 |
107.000 |
|
C2 |
O5 |
H15 |
110.331 |
|
C3 |
C1 |
H6 |
108.454 |
|
C4 |
C1 |
H6 |
108.175 |
|
O5 |
C2 |
H13 |
105.577 |
|
O5 |
C2 |
H14 |
110.327 |
|
H7 |
C3 |
H8 |
107.742 |
|
H7 |
C3 |
H9 |
107.858 |
|
H8 |
C3 |
H9 |
107.640 |
|
H10 |
C4 |
H11 |
108.260 |
|
H10 |
C4 |
H12 |
107.078 |
|
H11 |
C4 |
H12 |
107.662 |
|
H13 |
C2 |
H14 |
107.364 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.