|
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
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0054 |
0.0000 |
0.0167 |
|
-0.0081 |
-0.0000 |
0.0156 |
| H2 |
1.7463 |
1.2750 |
-0.2157 |
|
1.7578 |
-1.2750 |
0.0806 |
| H3 |
0.2088 |
2.1553 |
-0.0968 |
|
0.2222 |
-2.1553 |
-0.0603 |
| H4 |
0.6476 |
1.3166 |
-1.6027 |
|
0.9077 |
-1.3165 |
-1.4712 |
| C5 |
0.6879 |
1.2610 |
-0.5087 |
|
0.7636 |
-1.2609 |
-0.3859 |
| H6 |
-1.9789 |
0.8863 |
0.0554 |
|
-1.9600 |
-0.8864 |
-0.2778 |
| H7 |
-1.9788 |
-0.8864 |
0.0554 |
|
-1.9600 |
0.8864 |
-0.2778 |
| H8 |
-1.6152 |
-0.0001 |
-1.4435 |
|
-1.3498 |
0.0000 |
-1.6943 |
| C9 |
-1.4850 |
-0.0000 |
-0.3562 |
|
-1.4041 |
0.0000 |
-0.6006 |
| H10 |
0.2090 |
-2.1553 |
-0.0968 |
|
0.2222 |
2.1553 |
-0.0603 |
| H11 |
1.7464 |
-1.2749 |
-0.2157 |
|
1.7578 |
1.2750 |
0.0807 |
| H12 |
0.6477 |
-1.3165 |
-1.6027 |
|
0.9077 |
1.3165 |
-1.4712 |
| C13 |
0.6880 |
-1.2609 |
-0.5087 |
|
0.7636 |
1.2609 |
-0.3859 |
| H14 |
0.9433 |
0.0000 |
1.7209 |
|
0.6409 |
-0.0000 |
1.8549 |
| O15 |
0.0138 |
-0.0000 |
1.4480 |
|
-0.2296 |
-0.0000 |
1.4297 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1790 |
2.1689 |
2.1869 |
1.5319 |
2.1637 |
2.1637 |
2.1734 |
1.5259 |
2.1689 |
2.1790 |
2.1869 |
1.5319 |
1.9505 |
1.4314 |
| H2 |
2.1790 |
| 1.7757 |
1.7699 |
1.0983 |
3.7552 |
4.3153 |
3.7991 |
3.4767 |
3.7610 |
2.5499 |
3.1379 |
2.7635 |
2.4538 |
2.7194 |
| H3 |
2.1689 |
1.7757 |
| 1.7787 |
1.0950 |
2.5337 |
3.7498 |
3.1283 |
2.7536 |
4.3106 |
3.7610 |
3.8097 |
3.4742 |
2.9136 |
2.6589 |
| H4 |
2.1869 |
1.7699 |
1.7787 |
|
1.0962 |
3.1357 |
3.8080 |
2.6228 |
2.7992 |
3.8098 |
3.1380 |
2.6331 |
2.8003 |
3.5871 |
3.3825 |
| C5 |
1.5319 |
1.0983 |
1.0950 |
1.0962 |
| 2.7514 |
3.4700 |
2.7872 |
2.5170 |
3.4742 |
2.7635 |
2.8003 |
2.5219 |
2.5742 |
2.4234 |
| H6 |
2.1637 |
3.7552 |
2.5337 |
3.1357 |
2.7514 |
| 1.7728 |
1.7790 |
1.0950 |
3.7498 |
4.3153 |
3.8080 |
3.4700 |
3.4783 |
2.5876 |
| H7 |
2.1637 |
4.3153 |
3.7498 |
3.8080 |
3.4700 |
1.7728 |
| 1.7790 |
1.0950 |
2.5337 |
3.7552 |
3.1358 |
2.7514 |
3.4783 |
2.5876 |
| H8 |
2.1734 |
3.7991 |
3.1283 |
2.6228 |
2.7872 |
1.7790 |
1.7790 |
|
1.0951 |
3.1283 |
3.7991 |
2.6228 |
2.7872 |
4.0694 |
3.3188 |
| C9 |
1.5259 |
3.4767 |
2.7536 |
2.7992 |
2.5170 |
1.0950 |
1.0950 |
1.0951 |
| 2.7536 |
3.4767 |
2.7992 |
2.5170 |
3.1955 |
2.3456 |
| H10 |
2.1689 |
3.7610 |
4.3106 |
3.8098 |
3.4742 |
3.7498 |
2.5337 |
3.1283 |
2.7536 |
| 1.7757 |
1.7787 |
1.0950 |
2.9136 |
2.6589 |
| H11 |
2.1790 |
2.5499 |
3.7610 |
3.1380 |
2.7635 |
4.3153 |
3.7552 |
3.7991 |
3.4767 |
1.7757 |
| 1.7699 |
1.0983 |
2.4538 |
2.7194 |
| H12 |
2.1869 |
3.1379 |
3.8097 |
2.6331 |
2.8003 |
3.8080 |
3.1358 |
2.6228 |
2.7992 |
1.7787 |
1.7699 |
|
1.0962 |
3.5871 |
3.3825 |
| C13 |
1.5319 |
2.7635 |
3.4742 |
2.8003 |
2.5219 |
3.4700 |
2.7514 |
2.7872 |
2.5170 |
1.0950 |
1.0983 |
1.0962 |
| 2.5742 |
2.4234 |
| H14 |
1.9505 |
2.4538 |
2.9136 |
3.5871 |
2.5742 |
3.4783 |
3.4783 |
4.0694 |
3.1955 |
2.9136 |
2.4538 |
3.5871 |
2.5742 |
|
0.9687 |
| O15 |
1.4314 |
2.7194 |
2.6589 |
3.3825 |
2.4234 |
2.5876 |
2.5876 |
3.3188 |
2.3456 |
2.6589 |
2.7194 |
3.3825 |
2.4234 |
0.9687 |
|
Maximum atom distance is 4.3153Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.796 |
|
C5 |
C1 |
C13 |
110.796 |
|
C5 |
C1 |
O15 |
109.687 |
|
C9 |
C1 |
C13 |
110.796 |
|
C9 |
C1 |
O15 |
104.916 |
|
C13 |
C1 |
O15 |
109.687 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.805 |
|
C1 |
C5 |
H3 |
110.199 |
|
C1 |
C5 |
H4 |
111.558 |
|
C1 |
C9 |
H6 |
110.207 |
|
C1 |
C9 |
H7 |
110.207 |
|
C1 |
C9 |
H8 |
110.972 |
|
C1 |
C13 |
H10 |
110.199 |
|
C1 |
C13 |
H11 |
110.805 |
|
C1 |
C13 |
H12 |
111.558 |
|
C1 |
O15 |
H14 |
107.133 |
|
H2 |
C5 |
H3 |
108.108 |
|
H2 |
C5 |
H4 |
107.516 |
|
H3 |
C5 |
H4 |
108.536 |
|
H6 |
C9 |
H7 |
108.096 |
|
H6 |
C9 |
H8 |
108.643 |
|
H7 |
C9 |
H8 |
108.643 |
|
H10 |
C13 |
H11 |
108.108 |
|
H10 |
C13 |
H12 |
108.536 |
|
H11 |
C13 |
H12 |
107.516 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.