|
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 (Ethanol, 1,1-dimethyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
B3LYP/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0053 |
-0.0000 |
0.0147 |
|
-0.0079 |
0.0000 |
0.0135 |
| H2 |
1.7539 |
1.2764 |
-0.2115 |
|
1.7653 |
-1.2736 |
0.1077 |
| H3 |
0.2107 |
2.1637 |
-0.0904 |
|
0.2269 |
-2.1634 |
-0.0514 |
| H4 |
0.6520 |
1.3255 |
-1.6081 |
|
0.9331 |
-1.3237 |
-1.4647 |
| C5 |
0.6904 |
1.2650 |
-0.5081 |
|
0.7726 |
-1.2637 |
-0.3757 |
| H6 |
-1.9864 |
0.8885 |
0.0536 |
|
-1.9622 |
-0.8915 |
-0.3054 |
| H7 |
-1.9846 |
-0.8928 |
0.0529 |
|
-1.9630 |
0.8898 |
-0.3053 |
| H8 |
-1.6204 |
-0.0012 |
-1.4545 |
|
-1.3319 |
-0.0005 |
-1.7226 |
| C9 |
-1.4884 |
-0.0014 |
-0.3613 |
|
-1.3990 |
-0.0006 |
-0.6236 |
| H10 |
0.2153 |
-2.1633 |
-0.0904 |
|
0.2247 |
2.1637 |
-0.0496 |
| H11 |
1.7566 |
-1.2726 |
-0.2119 |
|
1.7640 |
1.2754 |
0.1083 |
| H12 |
0.6544 |
-1.3242 |
-1.6083 |
|
0.9314 |
1.3260 |
-1.4638 |
| C13 |
0.6929 |
-1.2636 |
-0.5083 |
|
0.7712 |
1.2649 |
-0.3748 |
| H14 |
0.9374 |
0.0008 |
1.7304 |
|
0.6103 |
-0.0002 |
1.8709 |
| O15 |
0.0092 |
-0.0001 |
1.4520 |
|
-0.2526 |
-0.0006 |
1.4299 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1852 |
2.1771 |
2.1961 |
1.5355 |
2.1716 |
2.1717 |
2.1834 |
1.5301 |
2.1770 |
2.1852 |
2.1961 |
1.5355 |
1.9576 |
1.4374 |
| H2 |
2.1852 |
| 1.7843 |
1.7797 |
1.1042 |
3.7697 |
4.3303 |
3.8162 |
3.4883 |
3.7701 |
2.5490 |
3.1501 |
2.7686 |
2.4627 |
2.7277 |
| H3 |
2.1771 |
1.7843 |
| 1.7891 |
1.1010 |
2.5444 |
3.7659 |
3.1465 |
2.7656 |
4.3270 |
3.7701 |
3.8297 |
3.4862 |
2.9192 |
2.6649 |
| H4 |
2.1961 |
1.7797 |
1.7891 |
|
1.1024 |
3.1486 |
3.8251 |
2.6358 |
2.8101 |
3.8296 |
3.1496 |
2.6497 |
2.8133 |
3.6031 |
3.3963 |
| C5 |
1.5355 |
1.1042 |
1.1010 |
1.1024 |
| 2.7609 |
3.4823 |
2.7998 |
2.5244 |
3.4862 |
2.7684 |
2.8135 |
2.5286 |
2.5827 |
2.4303 |
| H6 |
2.1716 |
3.7697 |
2.5444 |
3.1486 |
2.7609 |
| 1.7813 |
1.7888 |
1.1010 |
3.7659 |
4.3303 |
3.8252 |
3.4823 |
3.4854 |
2.5938 |
| H7 |
2.1717 |
4.3303 |
3.7659 |
3.8251 |
3.4823 |
1.7813 |
| 1.7888 |
1.1010 |
2.5445 |
3.7697 |
3.1480 |
2.7607 |
3.4857 |
2.5941 |
| H8 |
2.1834 |
3.8162 |
3.1465 |
2.6358 |
2.7998 |
1.7888 |
1.7888 |
|
1.1011 |
3.1473 |
3.8164 |
2.6361 |
2.8001 |
4.0848 |
3.3322 |
| C9 |
1.5301 |
3.4883 |
2.7656 |
2.8101 |
2.5244 |
1.1010 |
1.1010 |
1.1011 |
| 2.7658 |
3.4883 |
2.8100 |
2.5245 |
3.2031 |
2.3518 |
| H10 |
2.1770 |
3.7701 |
4.3270 |
3.8296 |
3.4862 |
3.7659 |
2.5445 |
3.1473 |
2.7658 |
| 1.7843 |
1.7891 |
1.1010 |
2.9189 |
2.6647 |
| H11 |
2.1852 |
2.5490 |
3.7701 |
3.1496 |
2.7684 |
4.3303 |
3.7697 |
3.8164 |
3.4883 |
1.7843 |
| 1.7797 |
1.1042 |
2.4628 |
2.7279 |
| H12 |
2.1961 |
3.1501 |
3.8297 |
2.6497 |
2.8135 |
3.8252 |
3.1480 |
2.6361 |
2.8100 |
1.7891 |
1.7797 |
|
1.1024 |
3.6031 |
3.3963 |
| C13 |
1.5355 |
2.7686 |
3.4862 |
2.8133 |
2.5286 |
3.4823 |
2.7607 |
2.8001 |
2.5245 |
1.1010 |
1.1042 |
1.1024 |
| 2.5826 |
2.4303 |
| H14 |
1.9576 |
2.4627 |
2.9192 |
3.6031 |
2.5827 |
3.4854 |
3.4857 |
4.0848 |
3.2031 |
2.9189 |
2.4628 |
3.6031 |
2.5826 |
|
0.9690 |
| O15 |
1.4374 |
2.7277 |
2.6649 |
3.3963 |
2.4303 |
2.5938 |
2.5941 |
3.3322 |
2.3518 |
2.6647 |
2.7279 |
3.3963 |
2.4303 |
0.9690 |
|
Maximum atom distance is 4.3303Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.871 |
|
C5 |
C1 |
C13 |
110.853 |
|
C5 |
C1 |
O15 |
109.631 |
|
C9 |
C1 |
C13 |
110.874 |
|
C9 |
C1 |
O15 |
104.805 |
|
C13 |
C1 |
O15 |
109.631 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.695 |
|
C1 |
C5 |
H3 |
110.238 |
|
C1 |
C5 |
H4 |
111.667 |
|
C1 |
C9 |
H6 |
110.186 |
|
C1 |
C9 |
H7 |
110.189 |
|
C1 |
C9 |
H8 |
111.113 |
|
C1 |
C13 |
H10 |
110.237 |
|
C1 |
C13 |
H11 |
110.696 |
|
C1 |
C13 |
H12 |
111.670 |
|
C1 |
O15 |
H14 |
107.272 |
|
H2 |
C5 |
H3 |
108.019 |
|
H2 |
C5 |
H4 |
107.521 |
|
H3 |
C5 |
H4 |
108.579 |
|
H6 |
C9 |
H7 |
107.985 |
|
H6 |
C9 |
H8 |
108.644 |
|
H7 |
C9 |
H8 |
108.645 |
|
H10 |
C13 |
H11 |
108.018 |
|
H10 |
C13 |
H12 |
108.578 |
|
H11 |
C13 |
H12 |
107.520 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.