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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0028 |
0.0204 |
0.0000 |
|
0.0076 |
0.0000 |
0.0191 |
| O2 |
-0.4782 |
1.3608 |
0.0000 |
|
0.2528 |
0.0000 |
1.4201 |
| C3 |
1.5016 |
0.1377 |
0.0000 |
|
1.3753 |
0.0000 |
-0.6185 |
| C4 |
-0.4782 |
-0.7008 |
1.2449 |
|
-0.7610 |
1.2449 |
-0.3751 |
| C5 |
-0.4782 |
-0.7008 |
-1.2449 |
|
-0.7610 |
-1.2449 |
-0.3751 |
| H6 |
-1.4380 |
1.3259 |
0.0000 |
|
-0.6001 |
0.0000 |
1.8617 |
| H7 |
1.9591 |
-0.8465 |
0.0000 |
|
1.2896 |
0.0000 |
-1.7004 |
| H8 |
1.8279 |
0.6798 |
-0.8815 |
|
1.9259 |
-0.8815 |
-0.3069 |
| H9 |
1.8279 |
0.6798 |
0.8815 |
|
1.9259 |
0.8815 |
-0.3069 |
| H10 |
-0.0860 |
-1.7131 |
1.2848 |
|
-0.9173 |
1.2848 |
-1.4493 |
| H11 |
-0.0860 |
-1.7131 |
-1.2848 |
|
-0.9173 |
-1.2848 |
-1.4493 |
| H12 |
-0.1527 |
-0.1609 |
2.1279 |
|
-0.2120 |
2.1279 |
-0.0650 |
| H13 |
-1.5643 |
-0.7581 |
1.2545 |
|
-1.7349 |
1.2545 |
0.1091 |
| H14 |
-0.1527 |
-0.1609 |
-2.1279 |
|
-0.2120 |
-2.1279 |
-0.0650 |
| H15 |
-1.5643 |
-0.7581 |
-1.2545 |
|
-1.7349 |
-1.2545 |
0.1091 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4223 |
1.5089 |
1.5152 |
1.5152 |
1.9402 |
2.1448 |
2.1361 |
2.1361 |
2.1592 |
2.1592 |
2.1408 |
2.1490 |
2.1408 |
2.1490 |
| O2 |
1.4223 |
| 2.3271 |
2.4083 |
2.4083 |
0.9605 |
3.2882 |
2.5610 |
2.5610 |
3.3546 |
3.3546 |
2.6361 |
2.6913 |
2.6361 |
2.6913 |
| C3 |
1.5089 |
2.3271 |
| 2.4845 |
2.4845 |
3.1707 |
1.0853 |
1.0850 |
1.0850 |
2.7562 |
2.7562 |
2.7118 |
3.4317 |
2.7118 |
3.4317 |
| C4 |
1.5152 |
2.4083 |
2.4845 |
| 2.4897 |
2.5649 |
2.7406 |
3.4271 |
2.7122 |
1.0863 |
2.7527 |
1.0850 |
1.0877 |
3.4311 |
2.7258 |
| C5 |
1.5152 |
2.4083 |
2.4845 |
2.4897 |
| 2.5649 |
2.7406 |
2.7122 |
3.4271 |
2.7527 |
1.0863 |
3.4311 |
2.7258 |
1.0850 |
1.0877 |
| H6 |
1.9402 |
0.9605 |
3.1707 |
2.5649 |
2.5649 |
| 4.0323 |
3.4439 |
3.4439 |
3.5657 |
3.5657 |
2.8966 |
2.4358 |
2.8966 |
2.4358 |
| H7 |
2.1448 |
3.2882 |
1.0853 |
2.7406 |
2.7406 |
4.0323 |
| 1.7674 |
1.7674 |
2.5659 |
2.5659 |
3.0753 |
3.7411 |
3.0753 |
3.7411 |
| H8 |
2.1361 |
2.5610 |
1.0850 |
3.4271 |
2.7122 |
3.4439 |
1.7674 |
| 1.7629 |
3.7525 |
3.0905 |
3.6994 |
4.2588 |
2.4865 |
3.7032 |
| H9 |
2.1361 |
2.5610 |
1.0850 |
2.7122 |
3.4271 |
3.4439 |
1.7674 |
1.7629 |
| 3.0905 |
3.7525 |
2.4865 |
3.7032 |
3.6994 |
4.2588 |
| H10 |
2.1592 |
3.3546 |
2.7562 |
1.0863 |
2.7527 |
3.5657 |
2.5659 |
3.7525 |
3.0905 |
| 2.5696 |
1.7676 |
1.7602 |
3.7497 |
3.0896 |
| H11 |
2.1592 |
3.3546 |
2.7562 |
2.7527 |
1.0863 |
3.5657 |
2.5659 |
3.0905 |
3.7525 |
2.5696 |
| 3.7497 |
3.0896 |
1.7676 |
1.7602 |
| H12 |
2.1408 |
2.6361 |
2.7118 |
1.0850 |
3.4311 |
2.8966 |
3.0753 |
3.6994 |
2.4865 |
1.7676 |
3.7497 |
| 1.7641 |
4.2557 |
3.7135 |
| H13 |
2.1490 |
2.6913 |
3.4317 |
1.0877 |
2.7258 |
2.4358 |
3.7411 |
4.2588 |
3.7032 |
1.7602 |
3.0896 |
1.7641 |
| 3.7135 |
2.5090 |
| H14 |
2.1408 |
2.6361 |
2.7118 |
3.4311 |
1.0850 |
2.8966 |
3.0753 |
2.4865 |
3.6994 |
3.7497 |
1.7676 |
4.2557 |
3.7135 |
| 1.7641 |
| H15 |
2.1490 |
2.6913 |
3.4317 |
2.7258 |
1.0877 |
2.4358 |
3.7411 |
3.7032 |
4.2588 |
3.0896 |
1.7602 |
3.7135 |
2.5090 |
1.7641 |
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Maximum atom distance is 4.2588Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
139.014 |
|
C5 |
C1 |
C13 |
94.542 |
|
C5 |
C1 |
O15 |
28.354 |
|
C9 |
C1 |
C13 |
119.582 |
|
C9 |
C1 |
O15 |
167.274 |
|
C13 |
C1 |
O15 |
71.431 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
33.682 |
|
C1 |
C5 |
H3 |
34.679 |
|
C1 |
C5 |
H4 |
34.757 |
|
C1 |
C9 |
H6 |
30.640 |
|
C1 |
C9 |
H7 |
65.871 |
|
C1 |
C9 |
H8 |
65.629 |
|
C1 |
C13 |
H10 |
66.189 |
|
C1 |
C13 |
H11 |
44.314 |
|
C1 |
C13 |
H12 |
65.475 |
|
C1 |
O15 |
H14 |
65.475 |
|
H2 |
C5 |
H3 |
56.775 |
|
H2 |
C5 |
H4 |
58.876 |
|
H3 |
C5 |
H4 |
59.930 |
|
H6 |
C9 |
H7 |
96.013 |
|
H6 |
C9 |
H8 |
75.170 |
|
H7 |
C9 |
H8 |
60.084 |
|
H10 |
C13 |
H11 |
56.260 |
|
H10 |
C13 |
H12 |
60.205 |
|
H11 |
C13 |
H12 |
97.391 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.