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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
HF/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7195 |
-0.0002 |
0.3904 |
|
1.7291 |
0.0003 |
-0.3453 |
| H2 |
1.6014 |
-0.8811 |
1.0136 |
|
1.6273 |
0.8811 |
-0.9715 |
| H3 |
2.7235 |
-0.0015 |
-0.0093 |
|
2.7224 |
0.0017 |
0.0804 |
| H4 |
1.6029 |
0.8823 |
1.0116 |
|
1.6288 |
-0.8823 |
-0.9694 |
| O5 |
0.8522 |
-0.0007 |
-0.6959 |
|
0.8338 |
0.0008 |
0.7180 |
| C6 |
-1.0082 |
-1.2659 |
0.2445 |
|
-1.0016 |
1.2658 |
-0.2708 |
| H7 |
-2.0913 |
-1.3085 |
0.2313 |
|
-2.0847 |
1.3084 |
-0.2859 |
| H8 |
-0.6277 |
-2.1454 |
-0.2604 |
|
-0.6344 |
2.1454 |
0.2438 |
| H9 |
-0.6931 |
-1.3008 |
1.2810 |
|
-0.6595 |
1.3007 |
-1.2987 |
| C10 |
-1.0070 |
1.2666 |
0.2441 |
|
-1.0003 |
-1.2667 |
-0.2702 |
| H11 |
-2.0901 |
1.3103 |
0.2308 |
|
-2.0833 |
-1.3104 |
-0.2852 |
| H12 |
-0.6921 |
1.3014 |
1.2807 |
|
-0.6583 |
-1.3015 |
-1.2982 |
| H13 |
-0.6256 |
2.1456 |
-0.2609 |
|
-0.6321 |
-2.1457 |
0.2446 |
| C14 |
-0.5328 |
0.0000 |
-0.4610 |
|
-0.5447 |
-0.0000 |
0.4469 |
| H15 |
-0.9544 |
0.0001 |
-1.4589 |
|
-0.9922 |
-0.0001 |
1.4335 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0855 |
1.0807 |
1.0855 |
1.3900 |
3.0106 |
4.0323 |
3.2457 |
2.8820 |
3.0100 |
4.0319 |
2.8814 |
3.2447 |
2.4078 |
3.2511 |
| H2 |
1.0855 |
| 1.7548 |
1.7634 |
2.0637 |
2.7477 |
3.7989 |
2.8619 |
2.3479 |
3.4654 |
4.3638 |
3.1772 |
3.9680 |
2.7397 |
3.6636 |
| H3 |
1.0807 |
1.7548 |
| 1.7548 |
1.9933 |
3.9483 |
4.9949 |
3.9862 |
3.8764 |
3.9483 |
4.9950 |
3.8766 |
3.9863 |
3.2875 |
3.9533 |
| H4 |
1.0855 |
1.7634 |
1.7548 |
| 2.0637 |
3.4672 |
4.3653 |
3.9700 |
3.1797 |
2.7475 |
3.7988 |
2.3484 |
2.8603 |
2.7401 |
3.6635 |
| O5 |
1.3900 |
2.0637 |
1.9933 |
2.0637 |
| 2.4385 |
3.3518 |
2.6419 |
2.8261 |
2.4386 |
3.3519 |
2.8262 |
2.6420 |
1.4048 |
1.9611 |
| C6 |
3.0106 |
2.7477 |
3.9483 |
3.4672 |
2.4385 |
|
1.0840 |
1.0832 |
1.0839 |
2.5325 |
2.7942 |
2.7865 |
3.4699 |
1.5252 |
2.1230 |
| H7 |
4.0323 |
3.7989 |
4.9949 |
4.3653 |
3.3518 |
1.0840 |
| 1.7563 |
1.7484 |
2.7941 |
2.6188 |
3.1418 |
3.7844 |
2.1496 |
2.4212 |
| H8 |
3.2457 |
2.8619 |
3.9862 |
3.9700 |
2.6419 |
1.0832 |
1.7563 |
| 1.7589 |
3.4699 |
3.7844 |
3.7762 |
4.2911 |
2.1569 |
2.4792 |
| H9 |
2.8820 |
2.3479 |
3.8764 |
3.1797 |
2.8261 |
1.0839 |
1.7484 |
1.7589 |
| 2.7866 |
3.1420 |
2.6022 |
3.7762 |
2.1800 |
3.0443 |
| C10 |
3.0100 |
3.4654 |
3.9483 |
2.7475 |
2.4386 |
2.5325 |
2.7941 |
3.4699 |
2.7866 |
|
1.0840 |
1.0839 |
1.0832 |
1.5252 |
2.1230 |
| H11 |
4.0319 |
4.3638 |
4.9950 |
3.7988 |
3.3519 |
2.7942 |
2.6188 |
3.7844 |
3.1420 |
1.0840 |
| 1.7484 |
1.7563 |
2.1495 |
2.4211 |
| H12 |
2.8814 |
3.1772 |
3.8766 |
2.3484 |
2.8262 |
2.7865 |
3.1418 |
3.7762 |
2.6022 |
1.0839 |
1.7484 |
| 1.7589 |
2.1800 |
3.0443 |
| H13 |
3.2447 |
3.9680 |
3.9863 |
2.8603 |
2.6420 |
3.4699 |
3.7844 |
4.2911 |
3.7762 |
1.0832 |
1.7563 |
1.7589 |
| 2.1569 |
2.4793 |
| C14 |
2.4078 |
2.7397 |
3.2875 |
2.7401 |
1.4048 |
1.5252 |
2.1496 |
2.1569 |
2.1800 |
1.5252 |
2.1495 |
2.1800 |
2.1569 |
|
1.0833 |
| H15 |
3.2511 |
3.6636 |
3.9533 |
3.6635 |
1.9611 |
2.1230 |
2.4212 |
2.4792 |
3.0443 |
2.1230 |
2.4211 |
3.0443 |
2.4793 |
1.0833 |
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Maximum atom distance is 4.9950Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
C14 |
118.973 |
|
O5 |
C14 |
C6 |
112.596 |
|
O5 |
C14 |
C10 |
112.601 |
|
C6 |
C14 |
C10 |
112.242 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.207 |
|
H2 |
C1 |
H4 |
108.628 |
|
H2 |
C1 |
O5 |
112.368 |
|
H3 |
C1 |
H4 |
108.207 |
|
H3 |
C1 |
O5 |
106.895 |
|
H4 |
C1 |
O5 |
112.366 |
|
O5 |
C14 |
H15 |
103.274 |
|
C6 |
C14 |
H15 |
107.746 |
|
H7 |
C6 |
H8 |
108.266 |
|
H7 |
C6 |
H9 |
107.503 |
|
H7 |
C6 |
C14 |
109.784 |
|
H8 |
C6 |
H9 |
108.511 |
|
H8 |
C6 |
C14 |
110.418 |
|
H9 |
C6 |
C14 |
112.236 |
|
C10 |
C14 |
H15 |
107.746 |
|
H11 |
C10 |
H12 |
107.503 |
|
H11 |
C10 |
H13 |
108.265 |
|
H11 |
C10 |
C14 |
109.782 |
|
H12 |
C10 |
H13 |
108.511 |
|
H12 |
C10 |
C14 |
112.236 |
|
H13 |
C10 |
C14 |
110.420 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.