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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 (Propane, 2-methoxy-)
1A' CS
1910171554
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3 INChIKey=RMGHERXMTMUMMV-UHFFFAOYSA-N
B1B95/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6919 |
-0.0002 |
0.4069 |
|
1.6793 |
-0.0001 |
0.4561 |
| H2 |
1.5519 |
-0.8897 |
1.0346 |
|
1.5211 |
-0.8895 |
1.0795 |
| H3 |
2.7173 |
-0.0017 |
0.0352 |
|
2.7152 |
-0.0015 |
0.1145 |
| H4 |
1.5536 |
0.8911 |
1.0322 |
|
1.5227 |
0.8913 |
1.0771 |
| O5 |
0.8609 |
-0.0009 |
-0.7223 |
|
0.8816 |
-0.0009 |
-0.6968 |
| C6 |
-0.9972 |
-1.2633 |
0.2466 |
|
-1.0039 |
-1.2633 |
0.2175 |
| H7 |
-2.0885 |
-1.3208 |
0.2444 |
|
-2.0947 |
-1.3209 |
0.1834 |
| H8 |
-0.6048 |
-2.1497 |
-0.2565 |
|
-0.5969 |
-2.1498 |
-0.2739 |
| H9 |
-0.6714 |
-1.2841 |
1.2904 |
|
-0.7087 |
-1.2841 |
1.2703 |
| C10 |
-0.9957 |
1.2642 |
0.2462 |
|
-1.0026 |
1.2641 |
0.2169 |
| H11 |
-2.0870 |
1.3232 |
0.2435 |
|
-2.0933 |
1.3230 |
0.1824 |
| H12 |
-0.6703 |
1.2848 |
1.2900 |
|
-0.7078 |
1.2849 |
1.2698 |
| H13 |
-0.6019 |
2.1500 |
-0.2571 |
|
-0.5943 |
2.1499 |
-0.2746 |
| C14 |
-0.5355 |
0.0000 |
-0.4673 |
|
-0.5216 |
-0.0000 |
-0.4827 |
| H15 |
-0.9664 |
0.0001 |
-1.4730 |
|
-0.9230 |
-0.0000 |
-1.5006 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0976 |
1.0908 |
1.0976 |
1.4020 |
2.9752 |
4.0077 |
3.2148 |
2.8309 |
2.9745 |
4.0072 |
2.8304 |
3.2134 |
2.3928 |
3.2558 |
| H2 |
1.0976 |
| 1.7736 |
1.7808 |
2.0866 |
2.6941 |
3.7500 |
2.8117 |
2.2724 |
3.4280 |
4.3317 |
3.1196 |
3.9429 |
2.7211 |
3.6635 |
| H3 |
1.0908 |
1.7736 |
| 1.7736 |
2.0050 |
3.9286 |
4.9880 |
3.9668 |
3.8346 |
3.9286 |
4.9880 |
3.8349 |
3.9664 |
3.2914 |
3.9805 |
| H4 |
1.0976 |
1.7808 |
1.7736 |
| 2.0866 |
3.4300 |
4.3334 |
3.9454 |
3.1223 |
2.6937 |
3.7500 |
2.2731 |
2.8095 |
2.7215 |
3.6634 |
| O5 |
1.4020 |
2.0866 |
2.0050 |
2.0866 |
| 2.4464 |
3.3728 |
2.6424 |
2.8364 |
2.4465 |
3.3728 |
2.8367 |
2.6424 |
1.4195 |
1.9755 |
| C6 |
2.9752 |
2.6941 |
3.9286 |
3.4300 |
2.4464 |
|
1.0929 |
1.0922 |
1.0936 |
2.5274 |
2.8066 |
2.7728 |
3.4728 |
1.5228 |
2.1341 |
| H7 |
4.0077 |
3.7500 |
4.9880 |
4.3334 |
3.3728 |
1.0929 |
| 1.7719 |
1.7617 |
2.8065 |
2.6440 |
3.1455 |
3.8089 |
2.1594 |
2.4400 |
| H8 |
3.2148 |
2.8117 |
3.9668 |
3.9454 |
2.6424 |
1.0922 |
1.7719 |
| 1.7739 |
3.4728 |
3.8089 |
3.7673 |
4.2997 |
2.1612 |
2.4965 |
| H9 |
2.8309 |
2.2724 |
3.8346 |
3.1223 |
2.8364 |
1.0936 |
1.7617 |
1.7739 |
| 2.7730 |
3.1461 |
2.5690 |
3.7673 |
2.1811 |
3.0615 |
| C10 |
2.9745 |
3.4280 |
3.9286 |
2.6937 |
2.4465 |
2.5274 |
2.8065 |
3.4728 |
2.7730 |
|
1.0929 |
1.0936 |
1.0922 |
1.5228 |
2.1341 |
| H11 |
4.0072 |
4.3317 |
4.9880 |
3.7500 |
3.3728 |
2.8066 |
2.6440 |
3.8089 |
3.1461 |
1.0929 |
| 1.7617 |
1.7719 |
2.1594 |
2.4398 |
| H12 |
2.8304 |
3.1196 |
3.8349 |
2.2731 |
2.8367 |
2.7728 |
3.1455 |
3.7673 |
2.5690 |
1.0936 |
1.7617 |
| 1.7739 |
2.1811 |
3.0615 |
| H13 |
3.2134 |
3.9429 |
3.9664 |
2.8095 |
2.6424 |
3.4728 |
3.8089 |
4.2997 |
3.7673 |
1.0922 |
1.7719 |
1.7739 |
| 2.1612 |
2.4967 |
| C14 |
2.3928 |
2.7211 |
3.2914 |
2.7215 |
1.4195 |
1.5228 |
2.1594 |
2.1612 |
2.1811 |
1.5228 |
2.1594 |
2.1811 |
2.1612 |
|
1.0941 |
| H15 |
3.2558 |
3.6635 |
3.9805 |
3.6634 |
1.9755 |
2.1341 |
2.4400 |
2.4965 |
3.0615 |
2.1341 |
2.4398 |
3.0615 |
2.4967 |
1.0941 |
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Maximum atom distance is 4.9880Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
C14 |
116.002 |
|
O5 |
C14 |
C6 |
112.454 |
|
O5 |
C14 |
C10 |
112.460 |
|
C6 |
C14 |
C10 |
112.171 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.282 |
|
H2 |
C1 |
H4 |
108.438 |
|
H2 |
C1 |
O5 |
112.619 |
|
H3 |
C1 |
H4 |
108.283 |
|
H3 |
C1 |
O5 |
106.424 |
|
H4 |
C1 |
O5 |
112.616 |
|
O5 |
C14 |
H15 |
102.846 |
|
C6 |
C14 |
H15 |
108.154 |
|
H7 |
C6 |
H8 |
108.369 |
|
H7 |
C6 |
H9 |
107.365 |
|
H7 |
C6 |
C14 |
110.212 |
|
H8 |
C6 |
H9 |
108.490 |
|
H8 |
C6 |
C14 |
110.388 |
|
H9 |
C6 |
C14 |
111.898 |
|
C10 |
C14 |
H15 |
108.154 |
|
H11 |
C10 |
H12 |
107.365 |
|
H11 |
C10 |
H13 |
108.368 |
|
H11 |
C10 |
C14 |
110.211 |
|
H12 |
C10 |
H13 |
108.491 |
|
H12 |
C10 |
C14 |
111.899 |
|
H13 |
C10 |
C14 |
110.390 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.