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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 (Ethanol, 1,1-dimethyl-)
1A' CS
1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
wB97X-D/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0051 |
0.0226 |
0.0000 |
|
0.0045 |
-0.0025 |
0.0226 |
| O2 |
-0.4826 |
1.3926 |
0.0000 |
|
0.4235 |
-0.2314 |
1.3926 |
| C3 |
1.5186 |
0.1351 |
0.0000 |
|
-1.3326 |
0.7281 |
0.1351 |
| C4 |
-0.4826 |
-0.7178 |
1.2597 |
|
-0.1805 |
-1.3369 |
-0.7178 |
| C5 |
-0.4826 |
-0.7178 |
-1.2597 |
|
1.0275 |
0.8741 |
-0.7178 |
| H6 |
-1.4639 |
1.3887 |
0.0000 |
|
1.2847 |
-0.7019 |
1.3887 |
| H7 |
1.9783 |
-0.8581 |
0.0000 |
|
-1.7361 |
0.9485 |
-0.8581 |
| H8 |
1.8427 |
0.6855 |
-0.8879 |
|
-1.1914 |
1.6627 |
0.6855 |
| H9 |
1.8427 |
0.6855 |
0.8879 |
|
-2.0428 |
0.1043 |
0.6855 |
| H10 |
-0.0778 |
-1.7343 |
1.2979 |
|
-0.5540 |
-1.1763 |
-1.7343 |
| H11 |
-0.0778 |
-1.7343 |
-1.2979 |
|
0.6906 |
1.1016 |
-1.7343 |
| H12 |
-0.1581 |
-0.1687 |
2.1485 |
|
-0.8914 |
-1.9613 |
-0.1687 |
| H13 |
-1.5781 |
-0.7846 |
1.2698 |
|
0.7760 |
-1.8710 |
-0.7846 |
| H14 |
-0.1581 |
-0.1687 |
-2.1485 |
|
1.1689 |
1.8097 |
-0.1687 |
| H15 |
-1.5781 |
-0.7846 |
-1.2698 |
|
1.9937 |
0.3577 |
-0.7846 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4508 |
1.5278 |
1.5372 |
1.5372 |
1.9985 |
2.1702 |
2.1546 |
2.1546 |
2.1856 |
2.1856 |
2.1625 |
2.1768 |
2.1625 |
2.1768 |
| O2 |
1.4508 |
| 2.3635 |
2.4578 |
2.4578 |
0.9813 |
3.3349 |
2.5876 |
2.5876 |
3.4097 |
3.4097 |
2.6757 |
2.7483 |
2.6757 |
2.7483 |
| C3 |
1.5278 |
2.3635 |
| 2.5138 |
2.5138 |
3.2352 |
1.0945 |
1.0938 |
1.0938 |
2.7799 |
2.7799 |
2.7422 |
3.4710 |
2.7422 |
3.4710 |
| C4 |
1.5372 |
2.4578 |
2.5138 |
| 2.5194 |
2.6434 |
2.7681 |
3.4625 |
2.7413 |
1.0948 |
2.7818 |
1.0941 |
1.0976 |
3.4674 |
2.7574 |
| C5 |
1.5372 |
2.4578 |
2.5138 |
2.5194 |
| 2.6434 |
2.7681 |
2.7413 |
3.4625 |
2.7818 |
1.0948 |
3.4674 |
2.7574 |
1.0941 |
1.0976 |
| H6 |
1.9985 |
0.9813 |
3.2352 |
2.6434 |
2.6434 |
| 4.1106 |
3.4953 |
3.4953 |
3.6550 |
3.6550 |
2.9575 |
2.5197 |
2.9575 |
2.5197 |
| H7 |
2.1702 |
3.3349 |
1.0945 |
2.7681 |
2.7681 |
4.1106 |
| 1.7859 |
1.7859 |
2.5845 |
2.5845 |
3.1074 |
3.7770 |
3.1074 |
3.7770 |
| H8 |
2.1546 |
2.5876 |
1.0938 |
3.4625 |
2.7413 |
3.4953 |
1.7859 |
| 1.7758 |
3.7844 |
3.1164 |
3.7354 |
4.3034 |
2.5144 |
3.7429 |
| H9 |
2.1546 |
2.5876 |
1.0938 |
2.7413 |
3.4625 |
3.4953 |
1.7859 |
1.7758 |
| 3.1164 |
3.7844 |
2.5144 |
3.7429 |
3.7354 |
4.3034 |
| H10 |
2.1856 |
3.4097 |
2.7799 |
1.0948 |
2.7818 |
3.6550 |
2.5845 |
3.7844 |
3.1164 |
| 2.5958 |
1.7837 |
1.7758 |
3.7862 |
3.1218 |
| H11 |
2.1856 |
3.4097 |
2.7799 |
2.7818 |
1.0948 |
3.6550 |
2.5845 |
3.1164 |
3.7844 |
2.5958 |
| 3.7862 |
3.1218 |
1.7837 |
1.7758 |
| H12 |
2.1625 |
2.6757 |
2.7422 |
1.0941 |
3.4674 |
2.9575 |
3.1074 |
3.7354 |
2.5144 |
1.7837 |
3.7862 |
| 1.7798 |
4.2971 |
3.7525 |
| H13 |
2.1768 |
2.7483 |
3.4710 |
1.0976 |
2.7574 |
2.5197 |
3.7770 |
4.3034 |
3.7429 |
1.7758 |
3.1218 |
1.7798 |
| 3.7525 |
2.5397 |
| H14 |
2.1625 |
2.6757 |
2.7422 |
3.4674 |
1.0941 |
2.9575 |
3.1074 |
2.5144 |
3.7354 |
3.7862 |
1.7837 |
4.2971 |
3.7525 |
| 1.7798 |
| H15 |
2.1768 |
2.7483 |
3.4710 |
2.7574 |
1.0976 |
2.5197 |
3.7770 |
3.7429 |
4.3034 |
3.1218 |
1.7758 |
3.7525 |
2.5397 |
1.7798 |
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Maximum atom distance is 4.3034Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
138.787 |
|
C5 |
C1 |
C13 |
94.300 |
|
C5 |
C1 |
O15 |
28.224 |
|
C9 |
C1 |
C13 |
119.565 |
|
C9 |
C1 |
O15 |
166.962 |
|
C13 |
C1 |
O15 |
71.375 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
33.529 |
|
C1 |
C5 |
H3 |
34.780 |
|
C1 |
C5 |
H4 |
34.970 |
|
C1 |
C9 |
H6 |
31.335 |
|
C1 |
C9 |
H7 |
66.065 |
|
C1 |
C9 |
H8 |
65.663 |
|
C1 |
C13 |
H10 |
66.238 |
|
C1 |
C13 |
H11 |
44.417 |
|
C1 |
C13 |
H12 |
65.365 |
|
C1 |
O15 |
H14 |
65.365 |
|
H2 |
C5 |
H3 |
56.756 |
|
H2 |
C5 |
H4 |
59.168 |
|
H3 |
C5 |
H4 |
59.926 |
|
H6 |
C9 |
H7 |
96.857 |
|
H6 |
C9 |
H8 |
75.283 |
|
H7 |
C9 |
H8 |
60.186 |
|
H10 |
C13 |
H11 |
56.240 |
|
H10 |
C13 |
H12 |
60.217 |
|
H11 |
C13 |
H12 |
97.351 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.