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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 C5H12O (Propane, 1-ethoxy-)
1A' CS
1910171554
InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3 INChIKey=NVJUHMXYKCUMQA-UHFFFAOYSA-N
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9861 |
2.9016 |
0.0000 |
|
2.1751 |
2.1588 |
0.0000 |
| H2 |
1.9074 |
3.4928 |
0.0000 |
|
2.3023 |
3.2461 |
0.0000 |
| H3 |
0.3981 |
3.1470 |
0.8878 |
|
2.6536 |
1.7380 |
0.8878 |
| H4 |
0.3981 |
3.1470 |
-0.8878 |
|
2.6536 |
1.7380 |
-0.8878 |
| C5 |
1.3022 |
1.3994 |
0.0000 |
|
0.6865 |
1.7841 |
0.0000 |
| H6 |
1.8865 |
1.1212 |
-0.8898 |
|
0.1802 |
2.1871 |
-0.8898 |
| H7 |
1.8865 |
1.1212 |
0.8898 |
|
0.1802 |
2.1871 |
0.8898 |
| O8 |
0.0000 |
0.7147 |
0.0000 |
|
0.6423 |
0.3135 |
0.0000 |
| C9 |
0.1499 |
-0.7468 |
0.0000 |
|
-0.7369 |
-0.1928 |
0.0000 |
| H10 |
0.7029 |
-1.0849 |
-0.8908 |
|
-1.2833 |
0.1559 |
-0.8908 |
| H11 |
0.7029 |
-1.0849 |
0.8908 |
|
-1.2833 |
0.1559 |
0.8908 |
| C12 |
-1.2712 |
-1.3276 |
0.0000 |
|
-0.6356 |
-1.7247 |
0.0000 |
| H13 |
-1.7931 |
-0.9479 |
0.8843 |
|
-0.0654 |
-2.0272 |
0.8843 |
| H14 |
-1.7931 |
-0.9479 |
-0.8843 |
|
-0.0654 |
-2.0272 |
-0.8843 |
| C15 |
-1.2569 |
-2.8760 |
0.0000 |
|
-2.0333 |
-2.3910 |
0.0000 |
| H16 |
-0.7400 |
-3.2556 |
-0.8886 |
|
-2.6012 |
-2.0930 |
-0.8886 |
| H17 |
-0.7400 |
-3.2556 |
0.8886 |
|
-2.6012 |
-2.0930 |
0.8886 |
| H18 |
-2.2769 |
-3.2735 |
0.0000 |
|
-1.9432 |
-3.4820 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| C1 |
|
1.0948 |
1.0928 |
1.0928 |
1.5351 |
2.1845 |
2.1845 |
2.3988 |
3.7429 |
4.0946 |
4.0946 |
4.7939 |
4.8295 |
4.8295 |
6.1977 |
6.4560 |
6.4560 |
6.9841 |
| H2 |
1.0948 |
| 1.7849 |
1.7849 |
2.1791 |
2.5331 |
2.5331 |
3.3699 |
4.5895 |
4.8166 |
4.8166 |
5.7741 |
5.8478 |
5.8478 |
7.1116 |
7.3034 |
7.3034 |
7.9556 |
| H3 |
1.0928 |
1.7849 |
| 1.7756 |
2.1587 |
3.0789 |
2.5138 |
2.6197 |
4.0015 |
4.6006 |
4.2429 |
4.8577 |
4.6444 |
4.9709 |
6.3091 |
6.7413 |
6.5030 |
7.0119 |
| H4 |
1.0928 |
1.7849 |
1.7756 |
| 2.1587 |
2.5138 |
3.0789 |
2.6197 |
4.0015 |
4.2429 |
4.6006 |
4.8577 |
4.9709 |
4.6444 |
6.3091 |
6.5030 |
6.7413 |
7.0119 |
| C5 |
1.5351 |
2.1791 |
2.1587 |
2.1587 |
|
1.1003 |
1.1003 |
1.4712 |
2.4360 |
2.7064 |
2.7064 |
3.7496 |
3.9841 |
3.9841 |
4.9828 |
5.1604 |
5.1604 |
5.8861 |
| H6 |
2.1845 |
2.5331 |
3.0789 |
2.5138 |
1.1003 |
| 1.7797 |
2.1250 |
2.7013 |
2.5035 |
3.0722 |
4.0938 |
4.5791 |
4.2215 |
5.1624 |
5.1044 |
5.4054 |
6.1187 |
| H7 |
2.1845 |
2.5331 |
2.5138 |
3.0789 |
1.1003 |
1.7797 |
| 2.1250 |
2.7013 |
3.0722 |
2.5035 |
4.0938 |
4.2215 |
4.5791 |
5.1624 |
5.4054 |
5.1044 |
6.1187 |
| O8 |
2.3988 |
3.3699 |
2.6197 |
2.6197 |
1.4712 |
2.1250 |
2.1250 |
|
1.4692 |
2.1275 |
2.1275 |
2.4057 |
2.6003 |
2.6003 |
3.8044 |
4.1353 |
4.1353 |
4.5924 |
| C9 |
3.7429 |
4.5895 |
4.0015 |
4.0015 |
2.4360 |
2.7013 |
2.7013 |
1.4692 |
|
1.1017 |
1.1017 |
1.5352 |
2.1443 |
2.1443 |
2.5520 |
2.8064 |
2.8064 |
3.5034 |
| H10 |
4.0946 |
4.8166 |
4.6006 |
4.2429 |
2.7064 |
2.5035 |
3.0722 |
2.1275 |
1.1017 |
| 1.7817 |
2.1793 |
3.0659 |
2.4998 |
2.8005 |
2.6066 |
3.1560 |
3.8030 |
| H11 |
4.0946 |
4.8166 |
4.2429 |
4.6006 |
2.7064 |
3.0722 |
2.5035 |
2.1275 |
1.1017 |
1.7817 |
| 2.1793 |
2.4998 |
3.0659 |
2.8005 |
3.1560 |
2.6066 |
3.8030 |
| C12 |
4.7939 |
5.7741 |
4.8577 |
4.8577 |
3.7496 |
4.0938 |
4.0938 |
2.4057 |
1.5352 |
2.1793 |
2.1793 |
|
1.0948 |
1.0948 |
1.5484 |
2.1883 |
2.1883 |
2.1904 |
| H13 |
4.8295 |
5.8478 |
4.6444 |
4.9709 |
3.9841 |
4.5791 |
4.2215 |
2.6003 |
2.1443 |
3.0659 |
2.4998 |
1.0948 |
| 1.7686 |
2.1879 |
3.0948 |
2.5366 |
2.5346 |
| H14 |
4.8295 |
5.8478 |
4.9709 |
4.6444 |
3.9841 |
4.2215 |
4.5791 |
2.6003 |
2.1443 |
2.4998 |
3.0659 |
1.0948 |
1.7686 |
| 2.1879 |
2.5366 |
3.0948 |
2.5346 |
| C15 |
6.1977 |
7.1116 |
6.3091 |
6.3091 |
4.9828 |
5.1624 |
5.1624 |
3.8044 |
2.5520 |
2.8005 |
2.8005 |
1.5484 |
2.1879 |
2.1879 |
|
1.0958 |
1.0958 |
1.0947 |
| H16 |
6.4560 |
7.3034 |
6.7413 |
6.5030 |
5.1604 |
5.1044 |
5.4054 |
4.1353 |
2.8064 |
2.6066 |
3.1560 |
2.1883 |
3.0948 |
2.5366 |
1.0958 |
| 1.7772 |
1.7754 |
| H17 |
6.4560 |
7.3034 |
6.5030 |
6.7413 |
5.1604 |
5.4054 |
5.1044 |
4.1353 |
2.8064 |
3.1560 |
2.6066 |
2.1883 |
2.5366 |
3.0948 |
1.0958 |
1.7772 |
| 1.7754 |
| H18 |
6.9841 |
7.9556 |
7.0119 |
7.0119 |
5.8861 |
6.1187 |
6.1187 |
4.5924 |
3.5034 |
3.8030 |
3.8030 |
2.1904 |
2.5346 |
2.5346 |
1.0947 |
1.7754 |
1.7754 |
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Maximum atom distance is 7.9556Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
105.848 |
|
C5 |
O8 |
C9 |
111.877 |
|
O8 |
C9 |
C12 |
106.374 |
|
C9 |
C12 |
C15 |
111.703 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.905 |
|
C1 |
C5 |
H7 |
110.905 |
|
H2 |
C1 |
H3 |
109.361 |
|
H2 |
C1 |
H4 |
109.361 |
|
H2 |
C1 |
C5 |
110.802 |
|
H3 |
C1 |
H4 |
108.667 |
|
H3 |
C1 |
C5 |
109.308 |
|
H4 |
C1 |
C5 |
109.308 |
|
H6 |
C5 |
H7 |
107.950 |
|
H6 |
C5 |
O8 |
110.630 |
|
H7 |
C5 |
O8 |
110.630 |
|
O8 |
C9 |
H10 |
110.885 |
|
O8 |
C9 |
H11 |
110.885 |
|
C9 |
C12 |
H13 |
108.065 |
|
C9 |
C12 |
H14 |
108.065 |
|
H10 |
C9 |
H11 |
107.926 |
|
H10 |
C9 |
C12 |
110.397 |
|
H11 |
C9 |
C12 |
110.397 |
|
C12 |
C15 |
H16 |
110.534 |
|
C12 |
C15 |
H17 |
110.534 |
|
C12 |
C15 |
H18 |
110.762 |
|
H13 |
C12 |
H14 |
107.746 |
|
H13 |
C12 |
C15 |
110.562 |
|
H14 |
C12 |
C15 |
110.562 |
|
H16 |
C15 |
H17 |
108.363 |
|
H16 |
C15 |
H18 |
108.282 |
|
H17 |
C15 |
H18 |
108.282 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.