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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7068 |
-0.0002 |
0.4025 |
|
1.7177 |
0.0003 |
-0.3528 |
| H2 |
1.5754 |
-0.8862 |
1.0260 |
|
1.6045 |
0.8862 |
-0.9799 |
| H3 |
2.7207 |
-0.0018 |
0.0129 |
|
2.7199 |
0.0020 |
0.0661 |
| H4 |
1.5772 |
0.8877 |
1.0235 |
|
1.6063 |
-0.8876 |
-0.9773 |
| O5 |
0.8566 |
-0.0009 |
-0.7159 |
|
0.8355 |
0.0010 |
0.7405 |
| C6 |
-1.0020 |
-1.2648 |
0.2470 |
|
-0.9944 |
1.2647 |
-0.2761 |
| H7 |
-2.0898 |
-1.3201 |
0.2385 |
|
-2.0821 |
1.3199 |
-0.2991 |
| H8 |
-0.6085 |
-2.1449 |
-0.2582 |
|
-0.6159 |
2.1449 |
0.2403 |
| H9 |
-0.6804 |
-1.2893 |
1.2872 |
|
-0.6428 |
1.2892 |
-1.3065 |
| C10 |
-1.0005 |
1.2657 |
0.2466 |
|
-0.9928 |
-1.2658 |
-0.2754 |
| H11 |
-2.0882 |
1.3223 |
0.2377 |
|
-2.0804 |
-1.3225 |
-0.2981 |
| H12 |
-0.6791 |
1.2901 |
1.2868 |
|
-0.6414 |
-1.2902 |
-1.3059 |
| H13 |
-0.6058 |
2.1452 |
-0.2588 |
|
-0.6129 |
-2.1452 |
0.2413 |
| C14 |
-0.5391 |
0.0000 |
-0.4632 |
|
-0.5523 |
-0.0000 |
0.4474 |
| H15 |
-0.9660 |
0.0001 |
-1.4656 |
|
-1.0081 |
-0.0001 |
1.4369 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0913 |
1.0862 |
1.0912 |
1.4049 |
2.9934 |
4.0228 |
3.2244 |
2.8536 |
2.9927 |
4.0223 |
2.8530 |
3.2231 |
2.4069 |
3.2609 |
| H2 |
1.0913 |
| 1.7664 |
1.7738 |
2.0820 |
2.7190 |
3.7739 |
2.8290 |
2.3064 |
3.4458 |
4.3499 |
3.1444 |
3.9494 |
2.7339 |
3.6677 |
| H3 |
1.0862 |
1.7664 |
| 1.7664 |
2.0015 |
3.9381 |
4.9929 |
3.9686 |
3.8534 |
3.9381 |
4.9930 |
3.8537 |
3.9685 |
3.2943 |
3.9721 |
| H4 |
1.0912 |
1.7738 |
1.7664 |
| 2.0820 |
3.4479 |
4.3517 |
3.9518 |
3.1473 |
2.7186 |
3.7738 |
2.3070 |
2.8269 |
2.7344 |
3.6676 |
| O5 |
1.4049 |
2.0820 |
2.0015 |
2.0820 |
| 2.4452 |
3.3664 |
2.6369 |
2.8346 |
2.4453 |
3.3664 |
2.8348 |
2.6369 |
1.4184 |
1.9708 |
| C6 |
2.9934 |
2.7190 |
3.9381 |
3.4479 |
2.4452 |
|
1.0893 |
1.0884 |
1.0891 |
2.5305 |
2.8060 |
2.7772 |
3.4700 |
1.5227 |
2.1294 |
| H7 |
4.0228 |
3.7739 |
4.9929 |
4.3517 |
3.3664 |
1.0893 |
| 1.7667 |
1.7571 |
2.8059 |
2.6424 |
3.1467 |
3.8023 |
2.1540 |
2.4309 |
| H8 |
3.2244 |
2.8290 |
3.9686 |
3.9518 |
2.6369 |
1.0884 |
1.7667 |
| 1.7679 |
3.4700 |
3.8023 |
3.7672 |
4.2901 |
2.1559 |
2.4873 |
| H9 |
2.8536 |
2.3064 |
3.8534 |
3.1473 |
2.8346 |
1.0891 |
1.7571 |
1.7679 |
| 2.7774 |
3.1471 |
2.5794 |
3.7672 |
2.1786 |
3.0532 |
| C10 |
2.9927 |
3.4458 |
3.9381 |
2.7186 |
2.4453 |
2.5305 |
2.8059 |
3.4700 |
2.7774 |
|
1.0893 |
1.0891 |
1.0884 |
1.5227 |
2.1294 |
| H11 |
4.0223 |
4.3499 |
4.9930 |
3.7738 |
3.3664 |
2.8060 |
2.6424 |
3.8023 |
3.1471 |
1.0893 |
| 1.7571 |
1.7667 |
2.1540 |
2.4308 |
| H12 |
2.8530 |
3.1444 |
3.8537 |
2.3070 |
2.8348 |
2.7772 |
3.1467 |
3.7672 |
2.5794 |
1.0891 |
1.7571 |
| 1.7679 |
2.1786 |
3.0532 |
| H13 |
3.2231 |
3.9494 |
3.9685 |
2.8269 |
2.6369 |
3.4700 |
3.8023 |
4.2901 |
3.7672 |
1.0884 |
1.7667 |
1.7679 |
| 2.1559 |
2.4875 |
| C14 |
2.4069 |
2.7339 |
3.2943 |
2.7344 |
1.4184 |
1.5227 |
2.1540 |
2.1559 |
2.1786 |
1.5227 |
2.1540 |
2.1786 |
2.1559 |
|
1.0895 |
| H15 |
3.2609 |
3.6677 |
3.9721 |
3.6676 |
1.9708 |
2.1294 |
2.4309 |
2.4873 |
3.0532 |
2.1294 |
2.4308 |
3.0532 |
2.4875 |
1.0895 |
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Maximum atom distance is 4.9930Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
C14 |
116.975 |
|
O5 |
C14 |
C6 |
112.439 |
|
O5 |
C14 |
C10 |
112.445 |
|
C6 |
C14 |
C10 |
112.391 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.430 |
|
H2 |
C1 |
H4 |
108.733 |
|
H2 |
C1 |
O5 |
112.433 |
|
H3 |
C1 |
H4 |
108.431 |
|
H3 |
C1 |
O5 |
106.219 |
|
H4 |
C1 |
O5 |
112.430 |
|
O5 |
C14 |
H15 |
102.807 |
|
C6 |
C14 |
H15 |
108.062 |
|
H7 |
C6 |
H8 |
108.443 |
|
H7 |
C6 |
H9 |
107.534 |
|
H7 |
C6 |
C14 |
110.002 |
|
H8 |
C6 |
H9 |
108.568 |
|
H8 |
C6 |
C14 |
110.200 |
|
H9 |
C6 |
C14 |
111.989 |
|
C10 |
C14 |
H15 |
108.062 |
|
H11 |
C10 |
H12 |
107.534 |
|
H11 |
C10 |
H13 |
108.442 |
|
H11 |
C10 |
C14 |
110.000 |
|
H12 |
C10 |
H13 |
108.568 |
|
H12 |
C10 |
C14 |
111.989 |
|
H13 |
C10 |
C14 |
110.202 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.