|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
QCISD/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4622 |
0.0019 |
-0.3635 |
|
-0.4653 |
0.0135 |
-0.3593 |
C2 |
-0.7575 |
-0.7398 |
0.2357 |
|
0.7418 |
-0.7580 |
0.2278 |
C3 |
1.7698 |
-0.7317 |
0.0358 |
|
-1.7863 |
-0.6894 |
0.0511 |
C4 |
0.4884 |
1.4808 |
0.1071 |
|
-0.4520 |
1.4919 |
0.1135 |
O5 |
-2.0381 |
-0.1247 |
-0.1596 |
|
2.0330 |
-0.1730 |
-0.1785 |
H6 |
0.3503 |
-0.0160 |
-1.4584 |
|
-0.3639 |
-0.0055 |
-1.4551 |
H7 |
1.7535 |
-1.7770 |
-0.3084 |
|
-1.7981 |
-1.7342 |
-0.2946 |
H8 |
2.6439 |
-0.2332 |
-0.4077 |
|
-2.6523 |
-0.1695 |
-0.3837 |
H9 |
1.8864 |
-0.7259 |
1.1310 |
|
-1.8928 |
-0.6824 |
1.1473 |
H10 |
-0.4352 |
1.9920 |
-0.1994 |
|
0.4807 |
1.9814 |
-0.2009 |
H11 |
0.5797 |
1.5269 |
1.2045 |
|
-0.5320 |
1.5385 |
1.2117 |
H12 |
1.3409 |
2.0157 |
-0.3353 |
|
-1.2954 |
2.0476 |
-0.3204 |
H13 |
-0.7988 |
-1.7650 |
-0.1542 |
|
0.7550 |
-1.7833 |
-0.1638 |
H14 |
-0.6472 |
-0.7890 |
1.3348 |
|
0.6404 |
-0.8062 |
1.3278 |
H15 |
-2.1459 |
0.7016 |
0.3799 |
|
2.1654 |
0.6497 |
0.3610 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.5482 |
1.5516 |
1.5522 |
2.5118 |
1.1007 |
2.1988 |
2.1947 |
2.1890 |
2.1892 |
2.1905 |
2.1973 |
2.1808 |
2.1773 |
2.8008 |
C2 |
1.5482 |
| 2.5352 |
2.5495 |
1.4746 |
2.1497 |
2.7707 |
3.4986 |
2.7914 |
2.7849 |
2.8044 |
3.5103 |
1.0977 |
1.1057 |
2.0065 |
C3 |
1.5516 |
2.5352 |
| 2.5577 |
3.8609 |
2.1817 |
1.1006 |
1.0996 |
1.1014 |
3.5122 |
2.8078 |
2.8054 |
2.7751 |
2.7446 |
4.1839 |
C4 |
1.5522 |
2.5495 |
2.5577 |
| 3.0054 |
2.1703 |
3.5194 |
2.8015 |
2.8057 |
1.0993 |
1.1021 |
1.0993 |
3.5015 |
2.8194 |
2.7607 |
O5 |
2.5118 |
1.4746 |
3.8609 |
3.0054 |
| 2.7209 |
4.1386 |
4.6898 |
4.1748 |
2.6554 |
3.3825 |
4.0037 |
2.0559 |
2.1469 |
0.9927 |
H6 |
1.1007 |
2.1497 |
2.1817 |
2.1703 |
2.7209 |
| 2.5283 |
2.5321 |
3.0933 |
2.4968 |
3.0861 |
2.5240 |
2.4659 |
3.0651 |
3.1820 |
H7 |
2.1988 |
2.7707 |
1.1006 |
3.5194 |
4.1386 |
2.5283 |
| 1.7849 |
1.7873 |
4.3597 |
3.8187 |
3.8152 |
2.5569 |
3.0724 |
4.6714 |
H8 |
2.1947 |
3.4986 |
1.0996 |
2.8015 |
4.6898 |
2.5321 |
1.7849 |
| 1.7844 |
3.8047 |
3.1556 |
2.6001 |
3.7766 |
3.7652 |
4.9432 |
H9 |
2.1890 |
2.7914 |
1.1014 |
2.8057 |
4.1748 |
3.0933 |
1.7873 |
1.7844 |
| 3.8140 |
2.6054 |
3.1566 |
3.1531 |
2.5426 |
4.3430 |
H10 |
2.1892 |
2.7849 |
3.5122 |
1.0993 |
2.6554 |
2.4968 |
4.3597 |
3.8047 |
3.8140 |
| 1.7937 |
1.7814 |
3.7748 |
3.1832 |
2.2197 |
H11 |
2.1905 |
2.8044 |
2.8078 |
1.1021 |
3.3825 |
3.0861 |
3.8187 |
3.1556 |
2.6054 |
1.7937 |
| 1.7859 |
3.8188 |
2.6241 |
2.9648 |
H12 |
2.1973 |
3.5103 |
2.8054 |
1.0993 |
4.0037 |
2.5240 |
3.8152 |
2.6001 |
3.1566 |
1.7814 |
1.7859 |
| 4.3480 |
3.8221 |
3.7942 |
H13 |
2.1808 |
1.0977 |
2.7751 |
3.5015 |
2.0559 |
2.4659 |
2.5569 |
3.7766 |
3.1531 |
3.7748 |
3.8188 |
4.3480 |
| 1.7868 |
2.8608 |
H14 |
2.1773 |
1.1057 |
2.7446 |
2.8194 |
2.1469 |
3.0651 |
3.0724 |
3.7652 |
2.5426 |
3.1832 |
2.6241 |
3.8221 |
1.7868 |
| 2.3194 |
H15 |
2.8008 |
2.0065 |
4.1839 |
2.7607 |
0.9927 |
3.1820 |
4.6714 |
4.9432 |
4.3430 |
2.2197 |
2.9648 |
3.7942 |
2.8608 |
2.3194 |
|
Maximum atom distance is 4.9432Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O5 |
112.369 |
|
C2 |
C1 |
C3 |
109.743 |
C2 |
C1 |
C4 |
110.633 |
|
C3 |
C1 |
C4 |
110.990 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H13 |
109.851 |
|
C1 |
C2 |
H14 |
109.120 |
C1 |
C3 |
H7 |
110.860 |
|
C1 |
C3 |
H8 |
110.594 |
C1 |
C3 |
H9 |
110.039 |
|
C1 |
C4 |
H10 |
110.140 |
C1 |
C4 |
H11 |
110.072 |
|
C1 |
C4 |
H12 |
110.775 |
C2 |
C1 |
H6 |
107.287 |
|
C2 |
O5 |
H15 |
107.203 |
C3 |
C1 |
H6 |
109.509 |
|
C4 |
C1 |
H6 |
108.592 |
O5 |
C2 |
H13 |
105.169 |
|
O5 |
C2 |
H14 |
111.820 |
H7 |
C3 |
H8 |
108.435 |
|
H7 |
C3 |
H9 |
108.515 |
H8 |
C3 |
H9 |
108.326 |
|
H10 |
C4 |
H11 |
109.130 |
H10 |
C4 |
H12 |
108.241 |
|
H11 |
C4 |
H12 |
108.431 |
H13 |
C2 |
H14 |
108.375 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.