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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
BLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4603 |
0.0035 |
-0.3453 |
|
-0.4631 |
0.0156 |
-0.3412 |
| C2 |
-0.7775 |
-0.7114 |
0.2570 |
|
0.7616 |
-0.7311 |
0.2492 |
| C3 |
1.7536 |
-0.7754 |
0.0191 |
|
-1.7723 |
-0.7312 |
0.0338 |
| C4 |
0.5454 |
1.4856 |
0.1093 |
|
-0.5069 |
1.4986 |
0.1160 |
| O5 |
-2.0635 |
-0.1205 |
-0.1666 |
|
2.0583 |
-0.1719 |
-0.1851 |
| H6 |
0.3354 |
-0.0138 |
-1.4456 |
|
-0.3485 |
-0.0032 |
-1.4426 |
| H7 |
1.7058 |
-1.8210 |
-0.3328 |
|
-1.7538 |
-1.7772 |
-0.3199 |
| H8 |
2.6396 |
-0.3039 |
-0.4395 |
|
-2.6502 |
-0.2370 |
-0.4163 |
| H9 |
1.9120 |
-0.7928 |
1.1134 |
|
-1.9213 |
-0.7462 |
1.1294 |
| H10 |
-0.3575 |
2.0486 |
-0.1866 |
|
0.4072 |
2.0393 |
-0.1872 |
| H11 |
0.6571 |
1.5580 |
1.2077 |
|
-0.6070 |
1.5722 |
1.2155 |
| H12 |
1.4120 |
1.9911 |
-0.3501 |
|
-1.3646 |
2.0264 |
-0.3350 |
| H13 |
-0.8284 |
-1.7510 |
-0.1018 |
|
0.7832 |
-1.7711 |
-0.1114 |
| H14 |
-0.6994 |
-0.7330 |
1.3649 |
|
0.6929 |
-0.7523 |
1.3577 |
| H15 |
-2.1593 |
0.7676 |
0.2626 |
|
2.1801 |
0.7128 |
0.2443 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5512 |
1.5531 |
1.5525 |
2.5332 |
1.1075 |
2.2092 |
2.2029 |
2.2067 |
2.2083 |
2.2061 |
2.2037 |
2.1906 |
2.1937 |
2.7956 |
| C2 |
1.5512 |
| 2.5431 |
2.5688 |
1.4773 |
2.1504 |
2.7831 |
3.5111 |
2.8237 |
2.8268 |
2.8482 |
3.5307 |
1.1010 |
1.1109 |
2.0241 |
| C3 |
1.5531 |
2.5431 |
| 2.5651 |
3.8773 |
2.1763 |
1.1043 |
1.1035 |
1.1059 |
3.5319 |
2.8390 |
2.8118 |
2.7628 |
2.7983 |
4.2131 |
| C4 |
1.5525 |
2.5688 |
2.5651 |
| 3.0760 |
2.1702 |
3.5321 |
2.8088 |
2.8402 |
1.1045 |
1.1065 |
1.1034 |
3.5224 |
2.8369 |
2.8025 |
| O5 |
2.5332 |
1.4773 |
3.8773 |
3.0760 |
| 2.7207 |
4.1385 |
4.7147 |
4.2303 |
2.7597 |
3.4796 |
4.0708 |
2.0466 |
2.1404 |
0.9910 |
| H6 |
1.1075 |
2.1504 |
2.1763 |
2.1702 |
2.7207 |
| 2.5263 |
2.5309 |
3.1050 |
2.5137 |
3.1007 |
2.5256 |
2.4856 |
3.0801 |
3.1228 |
| H7 |
2.2092 |
2.7831 |
1.1043 |
3.5321 |
4.1385 |
2.5263 |
| 1.7847 |
1.7865 |
4.3878 |
3.8589 |
3.8235 |
2.5456 |
3.1387 |
4.6898 |
| H8 |
2.2029 |
3.5111 |
1.1035 |
2.8088 |
4.7147 |
2.5309 |
1.7847 |
| 1.7832 |
3.8186 |
3.1797 |
2.6043 |
3.7730 |
3.8196 |
4.9670 |
| H9 |
2.2067 |
2.8237 |
1.1059 |
2.8402 |
4.2303 |
3.1050 |
1.7865 |
1.7832 |
| 3.8619 |
2.6664 |
3.1846 |
3.1472 |
2.6242 |
4.4423 |
| H10 |
2.2083 |
2.8268 |
3.5319 |
1.1045 |
2.7597 |
2.5137 |
4.3878 |
3.8186 |
3.8619 |
| 1.7929 |
1.7780 |
3.8296 |
3.2033 |
2.2559 |
| H11 |
2.2061 |
2.8482 |
2.8390 |
1.1065 |
3.4796 |
3.1007 |
3.8589 |
3.1797 |
2.6664 |
1.7929 |
| 1.7844 |
3.8563 |
2.6671 |
3.0741 |
| H12 |
2.2037 |
3.5307 |
2.8118 |
1.1034 |
4.0708 |
2.5256 |
3.8235 |
2.6043 |
3.1846 |
1.7780 |
1.7844 |
| 4.3686 |
3.8496 |
3.8244 |
| H13 |
2.1906 |
1.1010 |
2.7628 |
3.5224 |
2.0466 |
2.4856 |
2.5456 |
3.7730 |
3.1472 |
3.8296 |
3.8563 |
4.3686 |
| 1.7901 |
2.8719 |
| H14 |
2.1937 |
1.1109 |
2.7983 |
2.8369 |
2.1404 |
3.0801 |
3.1387 |
3.8196 |
2.6242 |
3.2033 |
2.6671 |
3.8496 |
1.7901 |
| 2.3660 |
| H15 |
2.7956 |
2.0241 |
4.2131 |
2.8025 |
0.9910 |
3.1228 |
4.6898 |
4.9670 |
4.4423 |
2.2559 |
3.0741 |
3.8244 |
2.8719 |
2.3660 |
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Maximum atom distance is 4.9670Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.513 |
|
C2 |
C1 |
C3 |
110.013 |
|
C2 |
C1 |
C4 |
111.717 |
|
C3 |
C1 |
C4 |
111.372 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.218 |
|
C1 |
C2 |
H14 |
109.883 |
|
C1 |
C3 |
H7 |
111.350 |
|
C1 |
C3 |
H8 |
110.908 |
|
C1 |
C3 |
H9 |
111.062 |
|
C1 |
C4 |
H10 |
111.310 |
|
C1 |
C4 |
H11 |
111.020 |
|
C1 |
C4 |
H12 |
111.009 |
|
C2 |
C1 |
H6 |
106.774 |
|
C2 |
O5 |
H15 |
108.566 |
|
C3 |
C1 |
H6 |
108.612 |
|
C4 |
C1 |
H6 |
108.181 |
|
O5 |
C2 |
H13 |
104.126 |
|
O5 |
C2 |
H14 |
110.787 |
|
H7 |
C3 |
H8 |
107.869 |
|
H7 |
C3 |
H9 |
107.855 |
|
H8 |
C3 |
H9 |
107.636 |
|
H10 |
C4 |
H11 |
108.367 |
|
H10 |
C4 |
H12 |
107.275 |
|
H11 |
C4 |
H12 |
107.697 |
|
H13 |
C2 |
H14 |
108.055 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.