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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
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0054 |
2.8484 |
0.0000 |
|
2.1415 |
2.1304 |
0.0000 |
| H2 |
1.9550 |
3.3835 |
0.0000 |
|
2.2173 |
3.2177 |
0.0000 |
| H3 |
0.4401 |
3.1423 |
0.8837 |
|
2.6495 |
1.7459 |
0.8837 |
| H4 |
0.4401 |
3.1423 |
-0.8837 |
|
2.6495 |
1.7459 |
-0.8837 |
| C5 |
1.2451 |
1.3569 |
0.0000 |
|
0.6914 |
1.7068 |
0.0000 |
| H6 |
1.8243 |
1.0590 |
-0.8846 |
|
0.1737 |
2.1023 |
-0.8846 |
| H7 |
1.8243 |
1.0590 |
0.8846 |
|
0.1737 |
2.1023 |
0.8846 |
| O8 |
0.0000 |
0.7027 |
0.0000 |
|
0.6347 |
0.3015 |
0.0000 |
| C9 |
0.1212 |
-0.6974 |
0.0000 |
|
-0.6820 |
-0.1898 |
0.0000 |
| H10 |
0.6839 |
-1.0285 |
-0.8849 |
|
-1.2224 |
0.1765 |
-0.8849 |
| H11 |
0.6839 |
-1.0285 |
0.8849 |
|
-1.2224 |
0.1765 |
0.8849 |
| C12 |
-1.2629 |
-1.3091 |
0.0000 |
|
-0.6405 |
-1.7024 |
0.0000 |
| H13 |
-1.8020 |
-0.9461 |
0.8766 |
|
-0.0813 |
-2.0337 |
0.8766 |
| H14 |
-1.8020 |
-0.9461 |
-0.8766 |
|
-0.0813 |
-2.0337 |
-0.8766 |
| C15 |
-1.2151 |
-2.8300 |
0.0000 |
|
-2.0348 |
-2.3119 |
0.0000 |
| H16 |
-0.6954 |
-3.2094 |
-0.8814 |
|
-2.6006 |
-2.0053 |
-0.8814 |
| H17 |
-0.6954 |
-3.2094 |
0.8814 |
|
-2.6006 |
-2.0053 |
0.8814 |
| H18 |
-2.2191 |
-3.2525 |
0.0000 |
|
-1.9856 |
-3.4001 |
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 |
|
1.0899 |
1.0894 |
1.0894 |
1.5107 |
2.1576 |
2.1576 |
2.3696 |
3.6545 |
3.9896 |
3.9896 |
4.7360 |
4.8009 |
4.8009 |
6.0972 |
6.3536 |
6.3536 |
6.9007 |
| H2 |
1.0899 |
| 1.7703 |
1.7703 |
2.1474 |
2.4906 |
2.4906 |
3.3180 |
4.4740 |
4.6759 |
4.6759 |
5.6899 |
5.7991 |
5.7991 |
6.9755 |
7.1602 |
7.1602 |
7.8396 |
| H3 |
1.0894 |
1.7703 |
| 1.7674 |
2.1486 |
3.0632 |
2.5012 |
2.6318 |
3.9530 |
4.5368 |
4.1779 |
4.8473 |
4.6629 |
4.9841 |
6.2602 |
6.6896 |
6.4525 |
6.9819 |
| H4 |
1.0894 |
1.7703 |
1.7674 |
| 2.1486 |
2.5012 |
3.0632 |
2.6318 |
3.9530 |
4.1779 |
4.5368 |
4.8473 |
4.9841 |
4.6629 |
6.2602 |
6.4525 |
6.6896 |
6.9819 |
| C5 |
1.5107 |
2.1474 |
2.1486 |
2.1486 |
|
1.0985 |
1.0985 |
1.4065 |
2.3416 |
2.6053 |
2.6053 |
3.6602 |
3.9188 |
3.9188 |
4.8562 |
5.0392 |
5.0392 |
5.7660 |
| H6 |
2.1576 |
2.4906 |
3.0632 |
2.5012 |
1.0985 |
| 1.7692 |
2.0586 |
2.6016 |
2.3787 |
2.9647 |
3.9901 |
4.5025 |
4.1438 |
5.0145 |
4.9567 |
5.2619 |
5.9767 |
| H7 |
2.1576 |
2.4906 |
2.5012 |
3.0632 |
1.0985 |
1.7692 |
| 2.0586 |
2.6016 |
2.9647 |
2.3787 |
3.9901 |
4.1438 |
4.5025 |
5.0145 |
5.2619 |
4.9567 |
5.9767 |
| O8 |
2.3696 |
3.3180 |
2.6318 |
2.6318 |
1.4065 |
2.0586 |
2.0586 |
|
1.4053 |
2.0610 |
2.0610 |
2.3753 |
2.5950 |
2.5950 |
3.7359 |
4.0700 |
4.0700 |
4.5352 |
| C9 |
3.6545 |
4.4740 |
3.9530 |
3.9530 |
2.3416 |
2.6016 |
2.6016 |
1.4053 |
|
1.0997 |
1.0997 |
1.5132 |
2.1281 |
2.1281 |
2.5167 |
2.7846 |
2.7846 |
3.4649 |
| H10 |
3.9896 |
4.6759 |
4.5368 |
4.1779 |
2.6053 |
2.3787 |
2.9647 |
2.0610 |
1.0997 |
| 1.7699 |
2.1568 |
3.0479 |
2.4873 |
2.7632 |
2.5805 |
3.1272 |
3.7626 |
| H11 |
3.9896 |
4.6759 |
4.1779 |
4.5368 |
2.6053 |
2.9647 |
2.3787 |
2.0610 |
1.0997 |
1.7699 |
| 2.1568 |
2.4873 |
3.0479 |
2.7632 |
3.1272 |
2.5805 |
3.7626 |
| C12 |
4.7360 |
5.6899 |
4.8473 |
4.8473 |
3.6602 |
3.9901 |
3.9901 |
2.3753 |
1.5132 |
2.1568 |
2.1568 |
|
1.0912 |
1.0912 |
1.5217 |
2.1704 |
2.1704 |
2.1659 |
| H13 |
4.8009 |
5.7991 |
4.6629 |
4.9841 |
3.9188 |
4.5025 |
4.1438 |
2.5950 |
2.1281 |
3.0479 |
2.4873 |
1.0912 |
| 1.7531 |
2.1592 |
3.0721 |
2.5194 |
2.5024 |
| H14 |
4.8009 |
5.7991 |
4.9841 |
4.6629 |
3.9188 |
4.1438 |
4.5025 |
2.5950 |
2.1281 |
2.4873 |
3.0479 |
1.0912 |
1.7531 |
| 2.1592 |
2.5194 |
3.0721 |
2.5024 |
| C15 |
6.0972 |
6.9755 |
6.2602 |
6.2602 |
4.8562 |
5.0145 |
5.0145 |
3.7359 |
2.5167 |
2.7632 |
2.7632 |
1.5217 |
2.1592 |
2.1592 |
|
1.0913 |
1.0913 |
1.0892 |
| H16 |
6.3536 |
7.1602 |
6.6896 |
6.4525 |
5.0392 |
4.9567 |
5.2619 |
4.0700 |
2.7846 |
2.5805 |
3.1272 |
2.1704 |
3.0721 |
2.5194 |
1.0913 |
| 1.7628 |
1.7608 |
| H17 |
6.3536 |
7.1602 |
6.4525 |
6.6896 |
5.0392 |
5.2619 |
4.9567 |
4.0700 |
2.7846 |
3.1272 |
2.5805 |
2.1704 |
2.5194 |
3.0721 |
1.0913 |
1.7628 |
| 1.7608 |
| H18 |
6.9007 |
7.8396 |
6.9819 |
6.9819 |
5.7660 |
5.9767 |
5.9767 |
4.5352 |
3.4649 |
3.7626 |
3.7626 |
2.1659 |
2.5024 |
2.5024 |
1.0892 |
1.7608 |
1.7608 |
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Maximum atom distance is 7.8396Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
108.591 |
|
C5 |
O8 |
C9 |
112.771 |
|
O8 |
C9 |
C12 |
108.893 |
|
C9 |
C12 |
C15 |
112.042 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.570 |
|
C1 |
C5 |
H7 |
110.570 |
|
H2 |
C1 |
H3 |
108.640 |
|
H2 |
C1 |
H4 |
108.640 |
|
H2 |
C1 |
C5 |
110.273 |
|
H3 |
C1 |
H4 |
108.420 |
|
H3 |
C1 |
C5 |
110.406 |
|
H4 |
C1 |
C5 |
110.406 |
|
H6 |
C5 |
H7 |
107.268 |
|
H6 |
C5 |
O8 |
109.919 |
|
H7 |
C5 |
O8 |
109.919 |
|
O8 |
C9 |
H10 |
110.122 |
|
O8 |
C9 |
H11 |
110.122 |
|
C9 |
C12 |
H13 |
108.509 |
|
C9 |
C12 |
H14 |
108.509 |
|
H10 |
C9 |
H11 |
107.165 |
|
H10 |
C9 |
C12 |
110.265 |
|
H11 |
C9 |
C12 |
110.265 |
|
C12 |
C15 |
H16 |
111.250 |
|
C12 |
C15 |
H17 |
111.250 |
|
C12 |
C15 |
H18 |
111.023 |
|
H13 |
C12 |
H14 |
106.890 |
|
H13 |
C12 |
C15 |
110.363 |
|
H14 |
C12 |
C15 |
110.363 |
|
H16 |
C15 |
H17 |
107.735 |
|
H16 |
C15 |
H18 |
107.707 |
|
H17 |
C15 |
H18 |
107.707 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.