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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 C1
1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0057 |
-0.0000 |
0.0142 |
|
-0.0087 |
0.0000 |
0.0126 |
| H2 |
1.7428 |
1.2724 |
-0.2226 |
|
1.7498 |
-1.2713 |
0.1669 |
| H3 |
0.2026 |
2.1540 |
-0.1015 |
|
0.2214 |
-2.1539 |
-0.0548 |
| H4 |
0.6358 |
1.3063 |
-1.6073 |
|
0.9754 |
-1.3054 |
-1.4279 |
| C5 |
0.6826 |
1.2580 |
-0.5118 |
|
0.7795 |
-1.2574 |
-0.3490 |
| H6 |
-1.9774 |
0.8861 |
0.0656 |
|
-1.9427 |
-0.8873 |
-0.3722 |
| H7 |
-1.9757 |
-0.8901 |
0.0650 |
|
-1.9419 |
0.8890 |
-0.3720 |
| H8 |
-1.6172 |
-0.0011 |
-1.4362 |
|
-1.2607 |
0.0007 |
-1.7575 |
| C9 |
-1.4843 |
-0.0014 |
-0.3477 |
|
-1.3711 |
0.0007 |
-0.6664 |
| H10 |
0.2071 |
-2.1536 |
-0.1014 |
|
0.2230 |
2.1538 |
-0.0528 |
| H11 |
1.7454 |
-1.2687 |
-0.2232 |
|
1.7509 |
1.2698 |
0.1674 |
| H12 |
0.6379 |
-1.3052 |
-1.6075 |
|
0.9758 |
1.3061 |
-1.4270 |
| C13 |
0.6851 |
-1.2566 |
-0.5120 |
|
0.7803 |
1.2571 |
-0.3481 |
| H14 |
0.9430 |
0.0007 |
1.7303 |
|
0.5383 |
-0.0008 |
1.8956 |
| O15 |
0.0237 |
-0.0001 |
1.4478 |
|
-0.2961 |
-0.0004 |
1.4174 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1754 |
2.1672 |
2.1789 |
1.5274 |
2.1623 |
2.1623 |
2.1681 |
1.5223 |
2.1672 |
2.1754 |
2.1789 |
1.5274 |
1.9608 |
1.4339 |
| H2 |
2.1754 |
| 1.7788 |
1.7732 |
1.0990 |
3.7513 |
4.3112 |
3.7927 |
3.4717 |
3.7564 |
2.5411 |
3.1277 |
2.7565 |
2.4638 |
2.7138 |
| H3 |
2.1672 |
1.7788 |
| 1.7815 |
1.0962 |
2.5275 |
3.7470 |
3.1206 |
2.7481 |
4.3077 |
3.7564 |
3.7978 |
3.4689 |
2.9223 |
2.6594 |
| H4 |
2.1789 |
1.7732 |
1.7815 |
|
1.0976 |
3.1312 |
3.8001 |
2.6105 |
2.7914 |
3.7978 |
3.1270 |
2.6115 |
2.7876 |
3.5970 |
3.3787 |
| C5 |
1.5274 |
1.0990 |
1.0962 |
1.0976 |
| 2.7473 |
3.4661 |
2.7801 |
2.5117 |
3.4689 |
2.7562 |
2.7879 |
2.5145 |
2.5836 |
2.4201 |
| H6 |
2.1623 |
3.7513 |
2.5275 |
3.1312 |
2.7473 |
| 1.7762 |
1.7812 |
1.0962 |
3.7470 |
4.3112 |
3.8001 |
3.4661 |
3.4762 |
2.5885 |
| H7 |
2.1623 |
4.3112 |
3.7470 |
3.8001 |
3.4661 |
1.7762 |
| 1.7812 |
1.0962 |
2.5276 |
3.7514 |
3.1305 |
2.7471 |
3.4764 |
2.5888 |
| H8 |
2.1681 |
3.7927 |
3.1206 |
2.6105 |
2.7801 |
1.7812 |
1.7812 |
|
1.0966 |
3.1214 |
3.7928 |
2.6106 |
2.7805 |
4.0720 |
3.3182 |
| C9 |
1.5223 |
3.4717 |
2.7481 |
2.7914 |
2.5117 |
1.0962 |
1.0962 |
1.0966 |
| 2.7484 |
3.4717 |
2.7912 |
2.5117 |
3.1953 |
2.3448 |
| H10 |
2.1672 |
3.7564 |
4.3077 |
3.7978 |
3.4689 |
3.7470 |
2.5276 |
3.1214 |
2.7484 |
| 1.7788 |
1.7815 |
1.0962 |
2.9219 |
2.6592 |
| H11 |
2.1754 |
2.5411 |
3.7564 |
3.1270 |
2.7562 |
4.3112 |
3.7514 |
3.7928 |
3.4717 |
1.7788 |
| 1.7732 |
1.0990 |
2.4640 |
2.7140 |
| H12 |
2.1789 |
3.1277 |
3.7978 |
2.6115 |
2.7879 |
3.8001 |
3.1305 |
2.6106 |
2.7912 |
1.7815 |
1.7732 |
|
1.0976 |
3.5971 |
3.3786 |
| C13 |
1.5274 |
2.7565 |
3.4689 |
2.7876 |
2.5145 |
3.4661 |
2.7471 |
2.7805 |
2.5117 |
1.0962 |
1.0990 |
1.0976 |
| 2.5836 |
2.4201 |
| H14 |
1.9608 |
2.4638 |
2.9223 |
3.5970 |
2.5836 |
3.4762 |
3.4764 |
4.0720 |
3.1953 |
2.9219 |
2.4640 |
3.5971 |
2.5836 |
|
0.9617 |
| O15 |
1.4339 |
2.7138 |
2.6594 |
3.3787 |
2.4201 |
2.5885 |
2.5888 |
3.3182 |
2.3448 |
2.6592 |
2.7140 |
3.3786 |
2.4201 |
0.9617 |
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Maximum atom distance is 4.3112Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.892 |
|
C5 |
C1 |
C13 |
110.798 |
|
C5 |
C1 |
O15 |
109.579 |
|
C9 |
C1 |
C13 |
110.895 |
|
C9 |
C1 |
O15 |
104.931 |
|
C13 |
C1 |
O15 |
109.578 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.788 |
|
C1 |
C5 |
H3 |
110.302 |
|
C1 |
C5 |
H4 |
111.149 |
|
C1 |
C9 |
H6 |
110.276 |
|
C1 |
C9 |
H7 |
110.279 |
|
C1 |
C9 |
H8 |
110.715 |
|
C1 |
C13 |
H10 |
110.303 |
|
C1 |
C13 |
H11 |
110.788 |
|
C1 |
C13 |
H12 |
111.152 |
|
C1 |
O15 |
H14 |
108.257 |
|
H2 |
C5 |
H3 |
108.252 |
|
H2 |
C5 |
H4 |
107.653 |
|
H3 |
C5 |
H4 |
108.595 |
|
H6 |
C9 |
H7 |
108.230 |
|
H6 |
C9 |
H8 |
108.638 |
|
H7 |
C9 |
H8 |
108.638 |
|
H10 |
C13 |
H11 |
108.251 |
|
H10 |
C13 |
H12 |
108.593 |
|
H11 |
C13 |
H12 |
107.652 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.