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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
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0317 |
2.8427 |
0.0000 |
|
2.1182 |
2.1583 |
0.0000 |
| H2 |
1.9790 |
3.3804 |
0.0000 |
|
2.1940 |
3.2450 |
0.0000 |
| H3 |
0.4655 |
3.1311 |
0.8828 |
|
2.6229 |
1.7723 |
0.8828 |
| H4 |
0.4655 |
3.1311 |
-0.8828 |
|
2.6229 |
1.7723 |
-0.8828 |
| C5 |
1.2682 |
1.3492 |
0.0000 |
|
0.6690 |
1.7265 |
0.0000 |
| H6 |
1.8443 |
1.0455 |
-0.8838 |
|
0.1464 |
2.1150 |
-0.8838 |
| H7 |
1.8443 |
1.0455 |
0.8838 |
|
0.1464 |
2.1150 |
0.8838 |
| O8 |
0.0000 |
0.7092 |
0.0000 |
|
0.6396 |
0.3063 |
0.0000 |
| C9 |
0.1191 |
-0.7049 |
0.0000 |
|
-0.6872 |
-0.1971 |
0.0000 |
| H10 |
0.6788 |
-1.0410 |
-0.8844 |
|
-1.2321 |
0.1626 |
-0.8844 |
| H11 |
0.6788 |
-1.0410 |
0.8844 |
|
-1.2321 |
0.1626 |
0.8844 |
| C12 |
-1.2740 |
-1.2998 |
0.0000 |
|
-0.6221 |
-1.7105 |
0.0000 |
| H13 |
-1.8059 |
-0.9278 |
0.8766 |
|
-0.0568 |
-2.0295 |
0.8766 |
| H14 |
-1.8059 |
-0.9278 |
-0.8766 |
|
-0.0568 |
-2.0295 |
-0.8766 |
| C15 |
-1.2484 |
-2.8241 |
0.0000 |
|
-2.0079 |
-2.3457 |
0.0000 |
| H16 |
-0.7334 |
-3.2072 |
-0.8811 |
|
-2.5758 |
-2.0468 |
-0.8811 |
| H17 |
-0.7334 |
-3.2072 |
0.8811 |
|
-2.5758 |
-2.0468 |
0.8811 |
| H18 |
-2.2574 |
-3.2329 |
0.0000 |
|
-1.9408 |
-3.4323 |
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 |
|
1.0893 |
1.0877 |
1.0877 |
1.5122 |
2.1613 |
2.1613 |
2.3699 |
3.6631 |
3.9987 |
3.9987 |
4.7410 |
4.7997 |
4.7997 |
6.1083 |
6.3635 |
6.3635 |
6.9087 |
| H2 |
1.0893 |
| 1.7698 |
1.7698 |
2.1521 |
2.5002 |
2.5002 |
3.3245 |
4.4888 |
4.6927 |
4.6927 |
5.6998 |
5.8013 |
5.8013 |
6.9937 |
7.1785 |
7.1785 |
7.8539 |
| H3 |
1.0877 |
1.7698 |
| 1.7657 |
2.1446 |
3.0613 |
2.5002 |
2.6195 |
3.9515 |
4.5360 |
4.1776 |
4.8414 |
4.6512 |
4.9729 |
6.2595 |
6.6875 |
6.4507 |
6.9781 |
| H4 |
1.0877 |
1.7698 |
1.7657 |
| 2.1446 |
2.5002 |
3.0613 |
2.6195 |
3.9515 |
4.1776 |
4.5360 |
4.8414 |
4.9729 |
4.6512 |
6.2595 |
6.4507 |
6.6875 |
6.9781 |
| C5 |
1.5122 |
2.1521 |
2.1446 |
2.1446 |
|
1.0978 |
1.0978 |
1.4205 |
2.3537 |
2.6158 |
2.6158 |
3.6715 |
3.9247 |
3.9247 |
4.8733 |
5.0540 |
5.0540 |
5.7814 |
| H6 |
2.1613 |
2.5002 |
3.0613 |
2.5002 |
1.0978 |
| 1.7675 |
2.0726 |
2.6118 |
2.3900 |
2.9729 |
4.0007 |
4.5074 |
4.1495 |
5.0319 |
4.9730 |
5.2769 |
5.9925 |
| H7 |
2.1613 |
2.5002 |
2.5002 |
3.0613 |
1.0978 |
1.7675 |
| 2.0726 |
2.6118 |
2.9729 |
2.3900 |
4.0007 |
4.1495 |
4.5074 |
5.0319 |
5.2769 |
4.9730 |
5.9925 |
| O8 |
2.3699 |
3.3245 |
2.6195 |
2.6195 |
1.4205 |
2.0726 |
2.0726 |
|
1.4191 |
2.0751 |
2.0751 |
2.3789 |
2.5903 |
2.5903 |
3.7473 |
4.0807 |
4.0807 |
4.5426 |
| C9 |
3.6631 |
4.4888 |
3.9515 |
3.9515 |
2.3537 |
2.6118 |
2.6118 |
1.4191 |
|
1.0992 |
1.0992 |
1.5148 |
2.1269 |
2.1269 |
2.5221 |
2.7865 |
2.7865 |
3.4696 |
| H10 |
3.9987 |
4.6927 |
4.5360 |
4.1776 |
2.6158 |
2.3900 |
2.9729 |
2.0751 |
1.0992 |
| 1.7687 |
2.1593 |
3.0475 |
2.4873 |
2.7705 |
2.5859 |
3.1311 |
3.7693 |
| H11 |
3.9987 |
4.6927 |
4.1776 |
4.5360 |
2.6158 |
2.9729 |
2.3900 |
2.0751 |
1.0992 |
1.7687 |
| 2.1593 |
2.4873 |
3.0475 |
2.7705 |
3.1311 |
2.5859 |
3.7693 |
| C12 |
4.7410 |
5.6998 |
4.8414 |
4.8414 |
3.6715 |
4.0007 |
4.0007 |
2.3789 |
1.5148 |
2.1593 |
2.1593 |
|
1.0908 |
1.0908 |
1.5245 |
2.1695 |
2.1695 |
2.1688 |
| H13 |
4.7997 |
5.8013 |
4.6512 |
4.9729 |
3.9247 |
4.5074 |
4.1495 |
2.5903 |
2.1269 |
3.0475 |
2.4873 |
1.0908 |
| 1.7532 |
2.1622 |
3.0717 |
2.5191 |
2.5071 |
| H14 |
4.7997 |
5.8013 |
4.9729 |
4.6512 |
3.9247 |
4.1495 |
4.5074 |
2.5903 |
2.1269 |
2.4873 |
3.0475 |
1.0908 |
1.7532 |
| 2.1622 |
2.5191 |
3.0717 |
2.5071 |
| C15 |
6.1083 |
6.9937 |
6.2595 |
6.2595 |
4.8733 |
5.0319 |
5.0319 |
3.7473 |
2.5221 |
2.7705 |
2.7705 |
1.5245 |
2.1622 |
2.1622 |
|
1.0901 |
1.0901 |
1.0886 |
| H16 |
6.3635 |
7.1785 |
6.6875 |
6.4507 |
5.0540 |
4.9730 |
5.2769 |
4.0807 |
2.7865 |
2.5859 |
3.1311 |
2.1695 |
3.0717 |
2.5191 |
1.0901 |
| 1.7622 |
1.7605 |
| H17 |
6.3635 |
7.1785 |
6.4507 |
6.6875 |
5.0540 |
5.2769 |
4.9730 |
4.0807 |
2.7865 |
3.1311 |
2.5859 |
2.1695 |
2.5191 |
3.0717 |
1.0901 |
1.7622 |
| 1.7605 |
| H18 |
6.9087 |
7.8539 |
6.9781 |
6.9781 |
5.7814 |
5.9925 |
5.9925 |
4.5426 |
3.4696 |
3.7693 |
3.7693 |
2.1688 |
2.5071 |
2.5071 |
1.0886 |
1.7605 |
1.7605 |
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Maximum atom distance is 7.8539Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.778 |
|
C5 |
O8 |
C9 |
111.962 |
|
O8 |
C9 |
C12 |
108.309 |
|
C9 |
C12 |
C15 |
112.160 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.809 |
|
C1 |
C5 |
H7 |
110.809 |
|
H2 |
C1 |
H3 |
108.772 |
|
H2 |
C1 |
H4 |
108.772 |
|
H2 |
C1 |
C5 |
110.583 |
|
H3 |
C1 |
H4 |
108.511 |
|
H3 |
C1 |
C5 |
110.078 |
|
H4 |
C1 |
C5 |
110.078 |
|
H6 |
C5 |
H7 |
107.229 |
|
H6 |
C5 |
O8 |
110.116 |
|
H7 |
C5 |
O8 |
110.116 |
|
O8 |
C9 |
H10 |
110.327 |
|
O8 |
C9 |
H11 |
110.327 |
|
C9 |
C12 |
H13 |
108.331 |
|
C9 |
C12 |
H14 |
108.331 |
|
H10 |
C9 |
H11 |
107.130 |
|
H10 |
C9 |
C12 |
110.377 |
|
H11 |
C9 |
C12 |
110.377 |
|
C12 |
C15 |
H16 |
111.060 |
|
C12 |
C15 |
H17 |
111.060 |
|
C12 |
C15 |
H18 |
111.092 |
|
H13 |
C12 |
H14 |
106.962 |
|
H13 |
C12 |
C15 |
110.442 |
|
H14 |
C12 |
C15 |
110.442 |
|
H16 |
C15 |
H17 |
107.857 |
|
H16 |
C15 |
H18 |
107.810 |
|
H17 |
C15 |
H18 |
107.810 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.