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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4455 |
-2.6455 |
0.0000 |
|
-1.3206 |
-2.7100 |
0.0000 |
| H2 |
-2.4729 |
-3.0080 |
0.0000 |
|
-1.0215 |
-3.7576 |
0.0000 |
| H3 |
-0.9381 |
-3.0343 |
0.8829 |
|
-1.9313 |
-2.5213 |
0.8829 |
| H4 |
-0.9381 |
-3.0343 |
-0.8829 |
|
-1.9313 |
-2.5213 |
-0.8829 |
| C5 |
-1.4308 |
-1.1372 |
0.0000 |
|
-0.0991 |
-1.8250 |
0.0000 |
| H6 |
-1.9630 |
-0.7509 |
-0.8836 |
|
0.5240 |
-2.0353 |
-0.8836 |
| H7 |
-1.9630 |
-0.7509 |
0.8836 |
|
0.5240 |
-2.0353 |
0.8836 |
| O8 |
-0.0980 |
-0.7024 |
0.0000 |
|
-0.5160 |
-0.4865 |
0.0000 |
| C9 |
0.0000 |
0.6979 |
0.0000 |
|
0.5691 |
0.4040 |
0.0000 |
| H10 |
-0.5107 |
1.1204 |
-0.8826 |
|
1.2093 |
0.2321 |
-0.8826 |
| H11 |
-0.5107 |
1.1204 |
0.8826 |
|
1.2093 |
0.2321 |
0.8826 |
| C12 |
1.4492 |
1.0915 |
0.0000 |
|
0.0512 |
1.8135 |
0.0000 |
| H13 |
1.9426 |
0.6574 |
0.8744 |
|
-0.5883 |
1.9646 |
0.8744 |
| H14 |
1.9426 |
0.6574 |
-0.8744 |
|
-0.5883 |
1.9646 |
-0.8744 |
| C15 |
1.6281 |
2.6043 |
0.0000 |
|
1.1813 |
2.8351 |
0.0000 |
| H16 |
1.1548 |
3.0510 |
-0.8780 |
|
1.8195 |
2.7077 |
-0.8780 |
| H17 |
1.1548 |
3.0510 |
0.8780 |
|
1.8195 |
2.7077 |
0.8780 |
| H18 |
2.6798 |
2.8732 |
0.0000 |
|
0.7918 |
3.8484 |
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 |
|
1.0895 |
1.0900 |
1.0900 |
1.5083 |
2.1536 |
2.1536 |
2.3646 |
3.6425 |
3.9793 |
3.9793 |
4.7269 |
4.8117 |
4.8117 |
6.0833 |
6.3231 |
6.3231 |
6.8901 |
| H2 |
1.0895 |
| 1.7707 |
1.7707 |
2.1414 |
2.4770 |
2.4770 |
3.3100 |
4.4552 |
4.6554 |
4.6554 |
5.6735 |
5.8048 |
5.8048 |
6.9510 |
7.1164 |
7.1164 |
7.8191 |
| H3 |
1.0900 |
1.7707 |
| 1.7657 |
2.1497 |
3.0635 |
2.5029 |
2.6312 |
3.9483 |
4.5344 |
4.1767 |
4.8478 |
4.6827 |
5.0015 |
6.2577 |
6.6717 |
6.4352 |
6.9834 |
| H4 |
1.0900 |
1.7707 |
1.7657 |
| 2.1497 |
2.5029 |
3.0635 |
2.6312 |
3.9483 |
4.1767 |
4.5344 |
4.8478 |
5.0015 |
4.6827 |
6.2577 |
6.4352 |
6.6717 |
6.9834 |
| C5 |
1.5083 |
2.1414 |
2.1497 |
2.1497 |
|
1.1014 |
1.1014 |
1.4020 |
2.3270 |
2.5928 |
2.5928 |
3.6416 |
3.9198 |
3.9198 |
4.8328 |
4.9998 |
4.9998 |
5.7429 |
| H6 |
2.1536 |
2.4770 |
3.0635 |
2.5029 |
1.1014 |
| 1.7672 |
2.0643 |
2.5948 |
2.3687 |
2.9547 |
3.9772 |
4.5085 |
4.1517 |
4.9934 |
4.9168 |
5.2229 |
5.9557 |
| H7 |
2.1536 |
2.4770 |
2.5029 |
3.0635 |
1.1014 |
1.7672 |
| 2.0643 |
2.5948 |
2.9547 |
2.3687 |
3.9772 |
4.1517 |
4.5085 |
4.9934 |
5.2229 |
4.9168 |
5.9557 |
| O8 |
2.3646 |
3.3100 |
2.6312 |
2.6312 |
1.4020 |
2.0643 |
2.0643 |
|
1.4037 |
2.0668 |
2.0668 |
2.3689 |
2.6034 |
2.6034 |
3.7301 |
4.0532 |
4.0532 |
4.5278 |
| C9 |
3.6425 |
4.4552 |
3.9483 |
3.9483 |
2.3270 |
2.5948 |
2.5948 |
1.4037 |
|
1.1037 |
1.1037 |
1.5017 |
2.1306 |
2.1306 |
2.5070 |
2.7643 |
2.7643 |
3.4516 |
| H10 |
3.9793 |
4.6554 |
4.5344 |
4.1767 |
2.5928 |
2.3687 |
2.9547 |
2.0668 |
1.1037 |
| 1.7651 |
2.1496 |
3.0528 |
2.4966 |
2.7487 |
2.5497 |
3.0985 |
3.7457 |
| H11 |
3.9793 |
4.6554 |
4.1767 |
4.5344 |
2.5928 |
2.9547 |
2.3687 |
2.0668 |
1.1037 |
1.7651 |
| 2.1496 |
2.4966 |
3.0528 |
2.7487 |
3.0985 |
2.5497 |
3.7457 |
| C12 |
4.7269 |
5.6735 |
4.8478 |
4.8478 |
3.6416 |
3.9772 |
3.9772 |
2.3689 |
1.5017 |
2.1496 |
2.1496 |
|
1.0937 |
1.0937 |
1.5234 |
2.1674 |
2.1674 |
2.1654 |
| H13 |
4.8117 |
5.8048 |
4.6827 |
5.0015 |
3.9198 |
4.5085 |
4.1517 |
2.6034 |
2.1306 |
3.0528 |
2.4966 |
1.0937 |
| 1.7487 |
2.1572 |
3.0693 |
2.5199 |
2.4935 |
| H14 |
4.8117 |
5.8048 |
5.0015 |
4.6827 |
3.9198 |
4.1517 |
4.5085 |
2.6034 |
2.1306 |
2.4966 |
3.0528 |
1.0937 |
1.7487 |
| 2.1572 |
2.5199 |
3.0693 |
2.4935 |
| C15 |
6.0833 |
6.9510 |
6.2577 |
6.2577 |
4.8328 |
4.9934 |
4.9934 |
3.7301 |
2.5070 |
2.7487 |
2.7487 |
1.5234 |
2.1572 |
2.1572 |
|
1.0929 |
1.0929 |
1.0856 |
| H16 |
6.3231 |
7.1164 |
6.6717 |
6.4352 |
4.9998 |
4.9168 |
5.2229 |
4.0532 |
2.7643 |
2.5497 |
3.0985 |
2.1674 |
3.0693 |
2.5199 |
1.0929 |
| 1.7560 |
1.7687 |
| H17 |
6.3231 |
7.1164 |
6.4352 |
6.6717 |
4.9998 |
5.2229 |
4.9168 |
4.0532 |
2.7643 |
3.0985 |
2.5497 |
2.1674 |
2.5199 |
3.0693 |
1.0929 |
1.7560 |
| 1.7687 |
| H18 |
6.8901 |
7.8191 |
6.9834 |
6.9834 |
5.7429 |
5.9557 |
5.9557 |
4.5278 |
3.4516 |
3.7457 |
3.7457 |
2.1654 |
2.4935 |
2.4935 |
1.0856 |
1.7687 |
1.7687 |
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Maximum atom distance is 7.8191Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
108.624 |
|
C5 |
O8 |
C9 |
112.072 |
|
O8 |
C9 |
C12 |
109.195 |
|
C9 |
C12 |
C15 |
111.935 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.246 |
|
C1 |
C5 |
H7 |
110.246 |
|
H2 |
C1 |
H3 |
108.675 |
|
H2 |
C1 |
H4 |
108.675 |
|
H2 |
C1 |
C5 |
109.993 |
|
H3 |
C1 |
H4 |
108.192 |
|
H3 |
C1 |
C5 |
110.622 |
|
H4 |
C1 |
C5 |
110.622 |
|
H6 |
C5 |
H7 |
106.684 |
|
H6 |
C5 |
O8 |
110.520 |
|
H7 |
C5 |
O8 |
110.520 |
|
O8 |
C9 |
H10 |
110.460 |
|
O8 |
C9 |
H11 |
110.460 |
|
C9 |
C12 |
H13 |
109.348 |
|
C9 |
C12 |
H14 |
109.348 |
|
H10 |
C9 |
H11 |
106.187 |
|
H10 |
C9 |
C12 |
110.256 |
|
H11 |
C9 |
C12 |
110.256 |
|
C12 |
C15 |
H16 |
110.798 |
|
C12 |
C15 |
H17 |
110.798 |
|
C12 |
C15 |
H18 |
111.085 |
|
H13 |
C12 |
H14 |
106.148 |
|
H13 |
C12 |
C15 |
109.946 |
|
H14 |
C12 |
C15 |
109.946 |
|
H16 |
C15 |
H17 |
106.905 |
|
H16 |
C15 |
H18 |
108.561 |
|
H17 |
C15 |
H18 |
108.561 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.