|
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
HSEh1PBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0153 |
-2.8466 |
0.0000 |
|
-2.1316 |
-2.1425 |
0.0000 |
| H2 |
-1.9679 |
-3.3790 |
0.0000 |
|
-2.2018 |
-3.2314 |
0.0000 |
| H3 |
-0.4512 |
-3.1474 |
0.8837 |
|
-2.6460 |
-1.7629 |
0.8837 |
| H4 |
-0.4512 |
-3.1474 |
-0.8837 |
|
-2.6460 |
-1.7629 |
-0.8837 |
| C5 |
-1.2450 |
-1.3562 |
0.0000 |
|
-0.6877 |
-1.7078 |
0.0000 |
| H6 |
-1.8272 |
-1.0554 |
-0.8842 |
|
-0.1654 |
-2.1036 |
-0.8842 |
| H7 |
-1.8272 |
-1.0554 |
0.8842 |
|
-0.1654 |
-2.1036 |
0.8842 |
| O8 |
0.0000 |
-0.7039 |
0.0000 |
|
-0.6353 |
-0.3032 |
0.0000 |
| C9 |
-0.1142 |
0.6954 |
0.0000 |
|
0.6768 |
0.1964 |
0.0000 |
| H10 |
-0.6792 |
1.0307 |
-0.8845 |
|
1.2227 |
-0.1690 |
-0.8845 |
| H11 |
-0.6792 |
1.0307 |
0.8845 |
|
1.2227 |
-0.1690 |
0.8845 |
| C12 |
1.2660 |
1.3101 |
0.0000 |
|
0.6370 |
1.7069 |
0.0000 |
| H13 |
1.8089 |
0.9462 |
0.8762 |
|
0.0747 |
2.0401 |
0.8762 |
| H14 |
1.8089 |
0.9462 |
-0.8762 |
|
0.0747 |
2.0401 |
-0.8762 |
| C15 |
1.2173 |
2.8284 |
0.0000 |
|
2.0282 |
2.3169 |
0.0000 |
| H16 |
0.6960 |
3.2098 |
-0.8813 |
|
2.5969 |
2.0107 |
-0.8813 |
| H17 |
0.6960 |
3.2098 |
0.8813 |
|
2.5969 |
2.0107 |
0.8813 |
| H18 |
2.2204 |
3.2563 |
0.0000 |
|
1.9823 |
3.4065 |
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 |
|
1.0912 |
1.0907 |
1.0907 |
1.5079 |
2.1562 |
2.1562 |
2.3710 |
3.6548 |
3.9910 |
3.9910 |
4.7416 |
4.8093 |
4.8093 |
6.0984 |
6.3549 |
6.3549 |
6.9076 |
| H2 |
1.0912 |
| 1.7705 |
1.7705 |
2.1480 |
2.4901 |
2.4901 |
3.3209 |
4.4762 |
4.6785 |
4.6785 |
5.6961 |
5.8085 |
5.8085 |
6.9769 |
7.1613 |
7.1613 |
7.8466 |
| H3 |
1.0907 |
1.7705 |
| 1.7674 |
2.1492 |
3.0651 |
2.5039 |
2.6372 |
3.9574 |
4.5425 |
4.1843 |
4.8578 |
4.6760 |
4.9962 |
6.2670 |
6.6966 |
6.4598 |
6.9947 |
| H4 |
1.0907 |
1.7705 |
1.7674 |
| 2.1492 |
2.5039 |
3.0651 |
2.6372 |
3.9574 |
4.1843 |
4.5425 |
4.8578 |
4.9962 |
4.6760 |
6.2670 |
6.4598 |
6.6966 |
6.9947 |
| C5 |
1.5079 |
2.1480 |
2.1492 |
2.1492 |
|
1.1006 |
1.1006 |
1.4055 |
2.3426 |
2.6077 |
2.6077 |
3.6626 |
3.9237 |
3.9237 |
4.8553 |
5.0391 |
5.0391 |
5.7693 |
| H6 |
2.1562 |
2.4901 |
3.0651 |
2.5039 |
1.1006 |
| 1.7684 |
2.0601 |
2.6041 |
2.3811 |
2.9662 |
3.9932 |
4.5085 |
4.1506 |
5.0135 |
4.9557 |
5.2608 |
5.9796 |
| H7 |
2.1562 |
2.4901 |
2.5039 |
3.0651 |
1.1006 |
1.7684 |
| 2.0601 |
2.6041 |
2.9662 |
2.3811 |
3.9932 |
4.1506 |
4.5085 |
5.0135 |
5.2608 |
4.9557 |
5.9796 |
| O8 |
2.3710 |
3.3209 |
2.6372 |
2.6372 |
1.4055 |
2.0601 |
2.0601 |
|
1.4039 |
2.0622 |
2.0622 |
2.3789 |
2.6005 |
2.6005 |
3.7362 |
4.0717 |
4.0717 |
4.5402 |
| C9 |
3.6548 |
4.4762 |
3.9574 |
3.9574 |
2.3426 |
2.6041 |
2.6041 |
1.4039 |
|
1.1018 |
1.1018 |
1.5110 |
2.1282 |
2.1282 |
2.5145 |
2.7849 |
2.7849 |
3.4654 |
| H10 |
3.9910 |
4.6785 |
4.5425 |
4.1843 |
2.6077 |
2.3811 |
2.9662 |
2.0622 |
1.1018 |
| 1.7690 |
2.1551 |
3.0492 |
2.4895 |
2.7588 |
2.5767 |
3.1238 |
3.7608 |
| H11 |
3.9910 |
4.6785 |
4.1843 |
4.5425 |
2.6077 |
2.9662 |
2.3811 |
2.0622 |
1.1018 |
1.7690 |
| 2.1551 |
2.4895 |
3.0492 |
2.7588 |
3.1238 |
2.5767 |
3.7608 |
| C12 |
4.7416 |
5.6961 |
4.8578 |
4.8578 |
3.6626 |
3.9932 |
3.9932 |
2.3789 |
1.5110 |
2.1551 |
2.1551 |
|
1.0931 |
1.0931 |
1.5191 |
2.1704 |
2.1704 |
2.1676 |
| H13 |
4.8093 |
5.8085 |
4.6760 |
4.9962 |
3.9237 |
4.5085 |
4.1506 |
2.6005 |
2.1282 |
3.0492 |
2.4895 |
1.0931 |
| 1.7523 |
2.1588 |
3.0743 |
2.5224 |
2.5047 |
| H14 |
4.8093 |
5.8085 |
4.9962 |
4.6760 |
3.9237 |
4.1506 |
4.5085 |
2.6005 |
2.1282 |
2.4895 |
3.0492 |
1.0931 |
1.7523 |
| 2.1588 |
2.5224 |
3.0743 |
2.5047 |
| C15 |
6.0984 |
6.9769 |
6.2670 |
6.2670 |
4.8553 |
5.0135 |
5.0135 |
3.7362 |
2.5145 |
2.7588 |
2.7588 |
1.5191 |
2.1588 |
2.1588 |
|
1.0927 |
1.0927 |
1.0906 |
| H16 |
6.3549 |
7.1613 |
6.6966 |
6.4598 |
5.0391 |
4.9557 |
5.2608 |
4.0717 |
2.7849 |
2.5767 |
3.1238 |
2.1704 |
3.0743 |
2.5224 |
1.0927 |
| 1.7627 |
1.7615 |
| H17 |
6.3549 |
7.1613 |
6.4598 |
6.6966 |
5.0391 |
5.2608 |
4.9557 |
4.0717 |
2.7849 |
3.1238 |
2.5767 |
2.1704 |
2.5224 |
3.0743 |
1.0927 |
1.7627 |
| 1.7615 |
| H18 |
6.9076 |
7.8466 |
6.9947 |
6.9947 |
5.7693 |
5.9796 |
5.9796 |
4.5402 |
3.4654 |
3.7608 |
3.7608 |
2.1676 |
2.5047 |
2.5047 |
1.0906 |
1.7615 |
1.7615 |
|
Maximum atom distance is 7.8466Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
108.893 |
|
C5 |
O8 |
C9 |
112.986 |
|
O8 |
C9 |
C12 |
109.339 |
|
C9 |
C12 |
C15 |
112.166 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.530 |
|
C1 |
C5 |
H7 |
110.530 |
|
H2 |
C1 |
H3 |
108.477 |
|
H2 |
C1 |
H4 |
108.477 |
|
H2 |
C1 |
C5 |
110.442 |
|
H3 |
C1 |
H4 |
108.232 |
|
H3 |
C1 |
C5 |
110.569 |
|
H4 |
C1 |
C5 |
110.569 |
|
H6 |
C5 |
H7 |
106.913 |
|
H6 |
C5 |
O8 |
109.981 |
|
H7 |
C5 |
O8 |
109.981 |
|
O8 |
C9 |
H10 |
110.185 |
|
O8 |
C9 |
H11 |
110.185 |
|
C9 |
C12 |
H13 |
108.557 |
|
C9 |
C12 |
H14 |
108.557 |
|
H10 |
C9 |
H11 |
106.794 |
|
H10 |
C9 |
C12 |
110.156 |
|
H11 |
C9 |
C12 |
110.156 |
|
C12 |
C15 |
H16 |
111.356 |
|
C12 |
C15 |
H17 |
111.356 |
|
C12 |
C15 |
H18 |
111.260 |
|
H13 |
C12 |
H14 |
106.560 |
|
H13 |
C12 |
C15 |
110.407 |
|
H14 |
C12 |
C15 |
110.407 |
|
H16 |
C15 |
H17 |
107.529 |
|
H16 |
C15 |
H18 |
107.571 |
|
H17 |
C15 |
H18 |
107.571 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.