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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/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7184 |
-0.0003 |
0.3929 |
|
1.7288 |
0.0004 |
-0.3445 |
| H2 |
1.5978 |
-0.8814 |
1.0166 |
|
1.6257 |
0.8815 |
-0.9714 |
| H3 |
2.7232 |
-0.0022 |
-0.0055 |
|
2.7220 |
0.0024 |
0.0820 |
| H4 |
1.5998 |
0.8833 |
1.0135 |
|
1.6278 |
-0.8832 |
-0.9680 |
| O5 |
0.8541 |
-0.0012 |
-0.6987 |
|
0.8341 |
0.0014 |
0.7224 |
| C6 |
-1.0087 |
-1.2674 |
0.2445 |
|
-1.0015 |
1.2673 |
-0.2728 |
| H7 |
-2.0922 |
-1.3247 |
0.2186 |
|
-2.0853 |
1.3245 |
-0.2774 |
| H8 |
-0.6125 |
-2.1464 |
-0.2517 |
|
-0.6195 |
2.1464 |
0.2342 |
| H9 |
-0.7077 |
-1.2993 |
1.2865 |
|
-0.6713 |
1.2991 |
-1.3060 |
| C10 |
-1.0067 |
1.2686 |
0.2438 |
|
-0.9994 |
-1.2687 |
-0.2719 |
| H11 |
-2.0900 |
1.3280 |
0.2173 |
|
-2.0830 |
-1.3282 |
-0.2758 |
| H12 |
-0.7062 |
1.3002 |
1.2860 |
|
-0.6697 |
-1.3004 |
-1.3053 |
| H13 |
-0.6086 |
2.1467 |
-0.2524 |
|
-0.6153 |
-2.1468 |
0.2353 |
| C14 |
-0.5336 |
0.0000 |
-0.4611 |
|
-0.5463 |
-0.0001 |
0.4459 |
| H15 |
-0.9528 |
0.0001 |
-1.4602 |
|
-0.9934 |
-0.0001 |
1.4329 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0862 |
1.0809 |
1.0862 |
1.3924 |
3.0107 |
4.0379 |
3.2333 |
2.8934 |
3.0097 |
4.0373 |
2.8927 |
3.2313 |
2.4085 |
3.2510 |
| H2 |
1.0862 |
| 1.7562 |
1.7647 |
2.0664 |
2.7457 |
3.8012 |
2.8451 |
2.3585 |
3.4645 |
4.3727 |
3.1844 |
3.9558 |
2.7392 |
3.6629 |
| H3 |
1.0809 |
1.7562 |
| 1.7562 |
1.9935 |
3.9485 |
4.9987 |
3.9731 |
3.8888 |
3.9483 |
4.9986 |
3.8891 |
3.9724 |
3.2885 |
3.9533 |
| H4 |
1.0862 |
1.7647 |
1.7562 |
| 2.0664 |
3.4671 |
4.3747 |
3.9591 |
3.1879 |
2.7450 |
3.8009 |
2.3593 |
2.8418 |
2.7397 |
3.6626 |
| O5 |
1.3924 |
2.0664 |
1.9935 |
2.0664 |
| 2.4419 |
3.3576 |
2.6368 |
2.8399 |
2.4420 |
3.3577 |
2.8404 |
2.6368 |
1.4079 |
1.9608 |
| C6 |
3.0107 |
2.7457 |
3.9485 |
3.4671 |
2.4419 |
|
1.0853 |
1.0844 |
1.0851 |
2.5359 |
2.8117 |
2.7873 |
3.4732 |
1.5264 |
2.1250 |
| H7 |
4.0379 |
3.8012 |
4.9987 |
4.3747 |
3.3576 |
1.0853 |
| 1.7566 |
1.7487 |
2.8114 |
2.6527 |
3.1544 |
3.8044 |
2.1555 |
2.4232 |
| H8 |
3.2333 |
2.8451 |
3.9731 |
3.9591 |
2.6368 |
1.0844 |
1.7566 |
| 1.7586 |
3.4732 |
3.8045 |
3.7753 |
4.2932 |
2.1581 |
2.4867 |
| H9 |
2.8934 |
2.3585 |
3.8888 |
3.1879 |
2.8399 |
1.0851 |
1.7487 |
1.7586 |
| 2.7876 |
3.1554 |
2.5995 |
3.7753 |
2.1846 |
3.0484 |
| C10 |
3.0097 |
3.4645 |
3.9483 |
2.7450 |
2.4420 |
2.5359 |
2.8114 |
3.4732 |
2.7876 |
|
1.0853 |
1.0851 |
1.0844 |
1.5264 |
2.1250 |
| H11 |
4.0373 |
4.3727 |
4.9986 |
3.8009 |
3.3577 |
2.8117 |
2.6527 |
3.8045 |
3.1554 |
1.0853 |
| 1.7487 |
1.7566 |
2.1555 |
2.4229 |
| H12 |
2.8927 |
3.1844 |
3.8891 |
2.3593 |
2.8404 |
2.7873 |
3.1544 |
3.7753 |
2.5995 |
1.0851 |
1.7487 |
| 1.7586 |
2.1846 |
3.0484 |
| H13 |
3.2313 |
3.9558 |
3.9724 |
2.8418 |
2.6368 |
3.4732 |
3.8044 |
4.2932 |
3.7753 |
1.0844 |
1.7566 |
1.7586 |
| 2.1581 |
2.4870 |
| C14 |
2.4085 |
2.7392 |
3.2885 |
2.7397 |
1.4079 |
1.5264 |
2.1555 |
2.1581 |
2.1846 |
1.5264 |
2.1555 |
2.1846 |
2.1581 |
|
1.0835 |
| H15 |
3.2510 |
3.6629 |
3.9533 |
3.6626 |
1.9608 |
2.1250 |
2.4232 |
2.4867 |
3.0484 |
2.1250 |
2.4229 |
3.0484 |
2.4870 |
1.0835 |
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Maximum atom distance is 4.9987Å
between atoms H3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
C14 |
118.652 |
|
O5 |
C14 |
C6 |
112.587 |
|
O5 |
C14 |
C10 |
112.596 |
|
C6 |
C14 |
C10 |
112.340 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.267 |
|
H2 |
C1 |
H4 |
108.645 |
|
H2 |
C1 |
O5 |
112.378 |
|
H3 |
C1 |
H4 |
108.268 |
|
H3 |
C1 |
O5 |
106.740 |
|
H4 |
C1 |
O5 |
112.376 |
|
O5 |
C14 |
H15 |
103.042 |
|
C6 |
C14 |
H15 |
107.810 |
|
H7 |
C6 |
H8 |
108.120 |
|
H7 |
C6 |
H9 |
107.355 |
|
H7 |
C6 |
C14 |
110.098 |
|
H8 |
C6 |
H9 |
108.311 |
|
H8 |
C6 |
C14 |
110.358 |
|
H9 |
C6 |
C14 |
112.455 |
|
C10 |
C14 |
H15 |
107.811 |
|
H11 |
C10 |
H12 |
107.355 |
|
H11 |
C10 |
H13 |
108.116 |
|
H11 |
C10 |
C14 |
110.097 |
|
H12 |
C10 |
H13 |
108.313 |
|
H12 |
C10 |
C14 |
112.455 |
|
H13 |
C10 |
C14 |
110.359 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.