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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
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0007 |
0.0205 |
0.0000 |
|
0.0007 |
-0.0003 |
0.0205 |
| O2 |
-0.4847 |
1.3497 |
0.0000 |
|
0.4347 |
-0.2144 |
1.3497 |
| C3 |
1.5167 |
0.1441 |
0.0000 |
|
-1.3602 |
0.6709 |
0.1441 |
| C4 |
-0.4847 |
-0.6999 |
1.2571 |
|
-0.1213 |
-1.3418 |
-0.6999 |
| C5 |
-0.4847 |
-0.6999 |
-1.2571 |
|
0.9908 |
0.9130 |
-0.6999 |
| H6 |
-1.4249 |
1.3536 |
0.0000 |
|
1.2779 |
-0.6303 |
1.3536 |
| H7 |
1.9821 |
-0.8343 |
0.0000 |
|
-1.7776 |
0.8767 |
-0.8343 |
| H8 |
1.8494 |
0.6848 |
-0.8769 |
|
-1.2707 |
1.6045 |
0.6848 |
| H9 |
1.8494 |
0.6848 |
0.8769 |
|
-2.0465 |
0.0316 |
0.6848 |
| H10 |
-0.0998 |
-1.7120 |
1.3005 |
|
-0.4857 |
-1.2105 |
-1.7120 |
| H11 |
-0.0998 |
-1.7120 |
-1.3005 |
|
0.6648 |
1.1222 |
-1.7120 |
| H12 |
-0.1599 |
-0.1692 |
2.1431 |
|
-0.8046 |
-1.9928 |
-0.1692 |
| H13 |
-1.5688 |
-0.7565 |
1.2749 |
|
0.8430 |
-1.8374 |
-0.7565 |
| H14 |
-0.1599 |
-0.1692 |
-2.1431 |
|
1.0913 |
1.8513 |
-0.1692 |
| H15 |
-1.5688 |
-0.7565 |
-1.2749 |
|
1.9709 |
0.4495 |
-0.7565 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4146 |
1.5225 |
1.5276 |
1.5276 |
1.9507 |
2.1592 |
2.1525 |
2.1525 |
2.1686 |
2.1686 |
2.1574 |
2.1652 |
2.1574 |
2.1652 |
| O2 |
1.4146 |
| 2.3365 |
2.4044 |
2.4044 |
0.9402 |
3.2947 |
2.5806 |
2.5806 |
3.3487 |
3.3487 |
2.6468 |
2.6902 |
2.6468 |
2.6902 |
| C3 |
1.5225 |
2.3365 |
| 2.5096 |
2.5096 |
3.1805 |
1.0834 |
1.0826 |
1.0826 |
2.7838 |
2.7838 |
2.7390 |
3.4579 |
2.7390 |
3.4579 |
| C4 |
1.5276 |
2.4044 |
2.5096 |
| 2.5141 |
2.5848 |
2.7719 |
3.4525 |
2.7404 |
1.0837 |
2.7773 |
1.0827 |
1.0857 |
3.4566 |
2.7549 |
| C5 |
1.5276 |
2.4044 |
2.5096 |
2.5141 |
| 2.5848 |
2.7719 |
2.7404 |
3.4525 |
2.7773 |
1.0837 |
3.4566 |
2.7549 |
1.0827 |
1.0857 |
| H6 |
1.9507 |
0.9402 |
3.1805 |
2.5848 |
2.5848 |
| 4.0489 |
3.4550 |
3.4550 |
3.5840 |
3.5840 |
2.9176 |
2.4696 |
2.9176 |
2.4696 |
| H7 |
2.1592 |
3.2947 |
1.0834 |
2.7719 |
2.7719 |
4.0489 |
| 1.7590 |
1.7590 |
2.6069 |
2.6069 |
3.1021 |
3.7736 |
3.1021 |
3.7736 |
| H8 |
2.1525 |
2.5806 |
1.0826 |
3.4525 |
2.7404 |
3.4550 |
1.7590 |
| 1.7539 |
3.7796 |
3.1183 |
3.7265 |
4.2886 |
2.5238 |
3.7309 |
| H9 |
2.1525 |
2.5806 |
1.0826 |
2.7404 |
3.4525 |
3.4550 |
1.7590 |
1.7539 |
| 3.1183 |
3.7796 |
2.5238 |
3.7309 |
3.7265 |
4.2886 |
| H10 |
2.1686 |
3.3487 |
2.7838 |
1.0837 |
2.7773 |
3.5840 |
2.6069 |
3.7796 |
3.1183 |
| 2.6010 |
1.7589 |
1.7525 |
3.7739 |
3.1151 |
| H11 |
2.1686 |
3.3487 |
2.7838 |
2.7773 |
1.0837 |
3.5840 |
2.6069 |
3.1183 |
3.7796 |
2.6010 |
| 3.7739 |
3.1151 |
1.7589 |
1.7525 |
| H12 |
2.1574 |
2.6468 |
2.7390 |
1.0827 |
3.4566 |
2.9176 |
3.1021 |
3.7265 |
2.5238 |
1.7589 |
3.7739 |
| 1.7560 |
4.2862 |
3.7434 |
| H13 |
2.1652 |
2.6902 |
3.4579 |
1.0857 |
2.7549 |
2.4696 |
3.7736 |
4.2886 |
3.7309 |
1.7525 |
3.1151 |
1.7560 |
| 3.7434 |
2.5499 |
| H14 |
2.1574 |
2.6468 |
2.7390 |
3.4566 |
1.0827 |
2.9176 |
3.1021 |
2.5238 |
3.7265 |
3.7739 |
1.7589 |
4.2862 |
3.7434 |
| 1.7560 |
| H15 |
2.1652 |
2.6902 |
3.4579 |
2.7549 |
1.0857 |
2.4696 |
3.7736 |
3.7309 |
4.2886 |
3.1151 |
1.7525 |
3.7434 |
2.5499 |
1.7560 |
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Maximum atom distance is 4.2886Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
138.863 |
|
C5 |
C1 |
C13 |
94.926 |
|
C5 |
C1 |
O15 |
27.960 |
|
C9 |
C1 |
C13 |
119.560 |
|
C9 |
C1 |
O15 |
166.686 |
|
C13 |
C1 |
O15 |
72.150 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
33.670 |
|
C1 |
C5 |
H3 |
34.565 |
|
C1 |
C5 |
H4 |
34.621 |
|
C1 |
C9 |
H6 |
30.883 |
|
C1 |
C9 |
H7 |
66.121 |
|
C1 |
C9 |
H8 |
65.958 |
|
C1 |
C13 |
H10 |
66.248 |
|
C1 |
C13 |
H11 |
44.089 |
|
C1 |
C13 |
H12 |
65.798 |
|
C1 |
O15 |
H14 |
65.798 |
|
H2 |
C5 |
H3 |
56.731 |
|
H2 |
C5 |
H4 |
58.479 |
|
H3 |
C5 |
H4 |
59.941 |
|
H6 |
C9 |
H7 |
96.436 |
|
H6 |
C9 |
H8 |
75.297 |
|
H7 |
C9 |
H8 |
60.096 |
|
H10 |
C13 |
H11 |
56.604 |
|
H10 |
C13 |
H12 |
60.175 |
|
H11 |
C13 |
H12 |
97.643 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.