|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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 |
1.0146 |
2.8427 |
0.0000 |
|
1.7225 |
2.4786 |
0.0000 |
| H2 |
1.9639 |
3.3858 |
0.0000 |
|
1.6122 |
3.5667 |
0.0000 |
| H3 |
0.4448 |
3.1300 |
0.8862 |
|
2.2875 |
2.1822 |
0.8862 |
| H4 |
0.4448 |
3.1300 |
-0.8862 |
|
2.2875 |
2.1822 |
-0.8862 |
| C5 |
1.2622 |
1.3506 |
0.0000 |
|
0.3646 |
1.8123 |
0.0000 |
| H6 |
1.8437 |
1.0521 |
-0.8873 |
|
-0.2163 |
2.1117 |
-0.8873 |
| H7 |
1.8437 |
1.0521 |
0.8873 |
|
-0.2163 |
2.1117 |
0.8873 |
| O8 |
0.0000 |
0.7057 |
0.0000 |
|
0.5741 |
0.4104 |
0.0000 |
| C9 |
0.1262 |
-0.7053 |
0.0000 |
|
-0.6472 |
-0.3075 |
0.0000 |
| H10 |
0.6873 |
-1.0429 |
-0.8880 |
|
-1.2481 |
-0.0474 |
-0.8880 |
| H11 |
0.6873 |
-1.0429 |
0.8880 |
|
-1.2481 |
-0.0474 |
0.8880 |
| C12 |
-1.2672 |
-1.2991 |
0.0000 |
|
-0.3199 |
-1.7864 |
0.0000 |
| H13 |
-1.8013 |
-0.9261 |
0.8798 |
|
0.2942 |
-2.0040 |
0.8798 |
| H14 |
-1.8013 |
-0.9261 |
-0.8798 |
|
0.2942 |
-2.0040 |
-0.8798 |
| C15 |
-1.2386 |
-2.8235 |
0.0000 |
|
-1.5766 |
-2.6497 |
0.0000 |
| H16 |
-0.7221 |
-3.2087 |
-0.8846 |
|
-2.1903 |
-2.4535 |
-0.8846 |
| H17 |
-0.7221 |
-3.2087 |
0.8846 |
|
-2.1903 |
-2.4535 |
0.8846 |
| H18 |
-2.2522 |
-3.2325 |
0.0000 |
|
-1.3198 |
-3.7121 |
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 |
|
1.0937 |
1.0921 |
1.0921 |
1.5125 |
2.1635 |
2.1635 |
2.3657 |
3.6576 |
3.9992 |
3.9992 |
4.7288 |
4.7862 |
4.7862 |
6.0978 |
6.3575 |
6.3575 |
6.8978 |
| H2 |
1.0937 |
| 1.7772 |
1.7772 |
2.1528 |
2.4996 |
2.4996 |
3.3227 |
4.4849 |
4.6938 |
4.6938 |
5.6911 |
5.7917 |
5.7917 |
6.9866 |
7.1753 |
7.1753 |
7.8471 |
| H3 |
1.0921 |
1.7772 |
| 1.7725 |
2.1494 |
3.0691 |
2.5048 |
2.6193 |
3.9492 |
4.5409 |
4.1799 |
4.8305 |
4.6365 |
4.9615 |
6.2501 |
6.6840 |
6.4452 |
6.9671 |
| H4 |
1.0921 |
1.7772 |
1.7725 |
| 2.1494 |
2.5048 |
3.0691 |
2.6193 |
3.9492 |
4.1799 |
4.5409 |
4.8305 |
4.9615 |
4.6365 |
6.2501 |
6.4452 |
6.6840 |
6.9671 |
| C5 |
1.5125 |
2.1528 |
2.1494 |
2.1494 |
|
1.1020 |
1.1020 |
1.4174 |
2.3489 |
2.6168 |
2.6168 |
3.6632 |
3.9170 |
3.9170 |
4.8659 |
5.0504 |
5.0504 |
5.7754 |
| H6 |
2.1635 |
2.4996 |
3.0691 |
2.5048 |
1.1020 |
| 1.7746 |
2.0752 |
2.6126 |
2.3930 |
2.9796 |
3.9991 |
4.5080 |
4.1473 |
5.0308 |
4.9737 |
5.2799 |
5.9935 |
| H7 |
2.1635 |
2.4996 |
2.5048 |
3.0691 |
1.1020 |
1.7746 |
| 2.0752 |
2.6126 |
2.9796 |
2.3930 |
3.9991 |
4.1473 |
4.5080 |
5.0308 |
5.2799 |
4.9737 |
5.9935 |
| O8 |
2.3657 |
3.3227 |
2.6193 |
2.6193 |
1.4174 |
2.0752 |
2.0752 |
|
1.4166 |
2.0781 |
2.0781 |
2.3717 |
2.5849 |
2.5849 |
3.7402 |
4.0775 |
4.0775 |
4.5367 |
| C9 |
3.6576 |
4.4849 |
3.9492 |
3.9492 |
2.3489 |
2.6126 |
2.6126 |
1.4166 |
|
1.1034 |
1.1034 |
1.5146 |
2.1303 |
2.1303 |
2.5198 |
2.7873 |
2.7873 |
3.4704 |
| H10 |
3.9992 |
4.6938 |
4.5409 |
4.1799 |
2.6168 |
2.3930 |
2.9796 |
2.0781 |
1.1034 |
| 1.7761 |
2.1620 |
3.0549 |
2.4914 |
2.7692 |
2.5840 |
3.1336 |
3.7715 |
| H11 |
3.9992 |
4.6938 |
4.1799 |
4.5409 |
2.6168 |
2.9796 |
2.3930 |
2.0781 |
1.1034 |
1.7761 |
| 2.1620 |
2.4914 |
3.0549 |
2.7692 |
3.1336 |
2.5840 |
3.7715 |
| C12 |
4.7288 |
5.6911 |
4.8305 |
4.8305 |
3.6632 |
3.9991 |
3.9991 |
2.3717 |
1.5146 |
2.1620 |
2.1620 |
|
1.0948 |
1.0948 |
1.5247 |
2.1739 |
2.1739 |
2.1698 |
| H13 |
4.7862 |
5.7917 |
4.6365 |
4.9615 |
3.9170 |
4.5080 |
4.1473 |
2.5849 |
2.1303 |
3.0549 |
2.4914 |
1.0948 |
| 1.7597 |
2.1659 |
3.0802 |
2.5248 |
2.5093 |
| H14 |
4.7862 |
5.7917 |
4.9615 |
4.6365 |
3.9170 |
4.1473 |
4.5080 |
2.5849 |
2.1303 |
2.4914 |
3.0549 |
1.0948 |
1.7597 |
| 2.1659 |
2.5248 |
3.0802 |
2.5093 |
| C15 |
6.0978 |
6.9866 |
6.2501 |
6.2501 |
4.8659 |
5.0308 |
5.0308 |
3.7402 |
2.5198 |
2.7692 |
2.7692 |
1.5247 |
2.1659 |
2.1659 |
|
1.0943 |
1.0943 |
1.0930 |
| H16 |
6.3575 |
7.1753 |
6.6840 |
6.4452 |
5.0504 |
4.9737 |
5.2799 |
4.0775 |
2.7873 |
2.5840 |
3.1336 |
2.1739 |
3.0802 |
2.5248 |
1.0943 |
| 1.7692 |
1.7676 |
| H17 |
6.3575 |
7.1753 |
6.4452 |
6.6840 |
5.0504 |
5.2799 |
4.9737 |
4.0775 |
2.7873 |
3.1336 |
2.5840 |
2.1739 |
2.5248 |
3.0802 |
1.0943 |
1.7692 |
| 1.7676 |
| H18 |
6.8978 |
7.8471 |
6.9671 |
6.9671 |
5.7754 |
5.9935 |
5.9935 |
4.5367 |
3.4704 |
3.7715 |
3.7715 |
2.1698 |
2.5093 |
2.5093 |
1.0930 |
1.7676 |
1.7676 |
|
Maximum atom distance is 7.8471Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.643 |
|
C5 |
O8 |
C9 |
111.953 |
|
O8 |
C9 |
C12 |
107.969 |
|
C9 |
C12 |
C15 |
112.007 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.704 |
|
C1 |
C5 |
H7 |
110.704 |
|
H2 |
C1 |
H3 |
108.798 |
|
H2 |
C1 |
H4 |
108.798 |
|
H2 |
C1 |
C5 |
110.354 |
|
H3 |
C1 |
H4 |
108.491 |
|
H3 |
C1 |
C5 |
110.177 |
|
H4 |
C1 |
C5 |
110.177 |
|
H6 |
C5 |
H7 |
107.248 |
|
H6 |
C5 |
O8 |
110.282 |
|
H7 |
C5 |
O8 |
110.282 |
|
O8 |
C9 |
H10 |
110.489 |
|
O8 |
C9 |
H11 |
110.489 |
|
C9 |
C12 |
H13 |
108.378 |
|
C9 |
C12 |
H14 |
108.378 |
|
H10 |
C9 |
H11 |
107.191 |
|
H10 |
C9 |
C12 |
110.360 |
|
H11 |
C9 |
C12 |
110.360 |
|
C12 |
C15 |
H16 |
111.144 |
|
C12 |
C15 |
H17 |
111.144 |
|
C12 |
C15 |
H18 |
110.897 |
|
H13 |
C12 |
H14 |
106.962 |
|
H13 |
C12 |
C15 |
110.475 |
|
H14 |
C12 |
C15 |
110.475 |
|
H16 |
C15 |
H17 |
107.865 |
|
H16 |
C15 |
H18 |
107.820 |
|
H17 |
C15 |
H18 |
107.820 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.