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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-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9923 |
2.8628 |
0.0000 |
|
2.1600 |
2.1247 |
0.0000 |
| H2 |
1.9418 |
3.4063 |
0.0000 |
|
2.2436 |
3.2156 |
0.0000 |
| H3 |
0.4230 |
3.1542 |
0.8869 |
|
2.6675 |
1.7355 |
0.8869 |
| H4 |
0.4230 |
3.1542 |
-0.8869 |
|
2.6675 |
1.7355 |
-0.8869 |
| C5 |
1.2437 |
1.3686 |
0.0000 |
|
0.7025 |
1.7106 |
0.0000 |
| H6 |
1.8256 |
1.0733 |
-0.8886 |
|
0.1861 |
2.1096 |
-0.8886 |
| H7 |
1.8256 |
1.0733 |
0.8886 |
|
0.1861 |
2.1096 |
0.8886 |
| O8 |
0.0000 |
0.7033 |
0.0000 |
|
0.6353 |
0.3018 |
0.0000 |
| C9 |
0.1263 |
-0.7005 |
0.0000 |
|
-0.6869 |
-0.1864 |
0.0000 |
| H10 |
0.6919 |
-1.0287 |
-0.8890 |
|
-1.2261 |
0.1836 |
-0.8890 |
| H11 |
0.6919 |
-1.0287 |
0.8890 |
|
-1.2261 |
0.1836 |
0.8890 |
| C12 |
-1.2600 |
-1.3188 |
0.0000 |
|
-0.6505 |
-1.7040 |
0.0000 |
| H13 |
-1.8024 |
-0.9563 |
0.8800 |
|
-0.0904 |
-2.0384 |
0.8800 |
| H14 |
-1.8024 |
-0.9563 |
-0.8800 |
|
-0.0904 |
-2.0384 |
-0.8800 |
| C15 |
-1.2076 |
-2.8448 |
0.0000 |
|
-2.0514 |
-2.3115 |
0.0000 |
| H16 |
-0.6858 |
-3.2254 |
-0.8849 |
|
-2.6191 |
-2.0035 |
-0.8849 |
| H17 |
-0.6858 |
-3.2254 |
0.8849 |
|
-2.6191 |
-2.0035 |
0.8849 |
| H18 |
-2.2147 |
-3.2705 |
0.0000 |
|
-2.0038 |
-3.4038 |
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 |
|
1.0941 |
1.0934 |
1.0934 |
1.5152 |
2.1648 |
2.1648 |
2.3765 |
3.6669 |
4.0030 |
4.0030 |
4.7495 |
4.8135 |
4.8135 |
6.1168 |
6.3769 |
6.3769 |
6.9211 |
| H2 |
1.0941 |
| 1.7768 |
1.7768 |
2.1540 |
2.4993 |
2.4993 |
3.3282 |
4.4902 |
4.6928 |
4.6928 |
5.7077 |
5.8160 |
5.8160 |
6.9997 |
7.1880 |
7.1880 |
7.8649 |
| H3 |
1.0934 |
1.7768 |
| 1.7737 |
2.1560 |
3.0740 |
2.5095 |
2.6405 |
3.9664 |
4.5522 |
4.1915 |
4.8606 |
4.6742 |
4.9970 |
6.2796 |
6.7132 |
6.4752 |
7.0014 |
| H4 |
1.0934 |
1.7768 |
1.7737 |
| 2.1560 |
2.5095 |
3.0740 |
2.6405 |
3.9664 |
4.1915 |
4.5522 |
4.8606 |
4.9970 |
4.6742 |
6.2796 |
6.4752 |
6.7132 |
7.0014 |
| C5 |
1.5152 |
2.1540 |
2.1560 |
2.1560 |
|
1.1025 |
1.1025 |
1.4105 |
2.3515 |
2.6157 |
2.6157 |
3.6729 |
3.9317 |
3.9317 |
4.8746 |
5.0607 |
5.0607 |
5.7863 |
| H6 |
2.1648 |
2.4993 |
3.0740 |
2.5095 |
1.1025 |
| 1.7773 |
2.0638 |
2.6122 |
2.3883 |
2.9772 |
4.0041 |
4.5177 |
4.1572 |
5.0341 |
4.9786 |
5.2850 |
5.9985 |
| H7 |
2.1648 |
2.4993 |
2.5095 |
3.0740 |
1.1025 |
1.7773 |
| 2.0638 |
2.6122 |
2.9772 |
2.3883 |
4.0041 |
4.1572 |
4.5177 |
5.0341 |
5.2850 |
4.9786 |
5.9985 |
| O8 |
2.3765 |
3.3282 |
2.6405 |
2.6405 |
1.4105 |
2.0638 |
2.0638 |
|
1.4094 |
2.0662 |
2.0662 |
2.3825 |
2.6033 |
2.6033 |
3.7480 |
4.0851 |
4.0851 |
4.5493 |
| C9 |
3.6669 |
4.4902 |
3.9664 |
3.9664 |
2.3515 |
2.6122 |
2.6122 |
1.4094 |
|
1.1036 |
1.1036 |
1.5180 |
2.1354 |
2.1354 |
2.5254 |
2.7961 |
2.7961 |
3.4764 |
| H10 |
4.0030 |
4.6928 |
4.5522 |
4.1915 |
2.6157 |
2.3883 |
2.9772 |
2.0662 |
1.1036 |
| 1.7780 |
2.1644 |
3.0588 |
2.4954 |
2.7743 |
2.5930 |
3.1417 |
3.7768 |
| H11 |
4.0030 |
4.6928 |
4.1915 |
4.5522 |
2.6157 |
2.9772 |
2.3883 |
2.0662 |
1.1036 |
1.7780 |
| 2.1644 |
2.4954 |
3.0588 |
2.7743 |
3.1417 |
2.5930 |
3.7768 |
| C12 |
4.7495 |
5.7077 |
4.8606 |
4.8606 |
3.6729 |
4.0041 |
4.0041 |
2.3825 |
1.5180 |
2.1644 |
2.1644 |
|
1.0954 |
1.0954 |
1.5269 |
2.1790 |
2.1790 |
2.1727 |
| H13 |
4.8135 |
5.8160 |
4.6742 |
4.9970 |
3.9317 |
4.5177 |
4.1572 |
2.6033 |
2.1354 |
3.0588 |
2.4954 |
1.0954 |
| 1.7599 |
2.1667 |
3.0838 |
2.5289 |
2.5099 |
| H14 |
4.8135 |
5.8160 |
4.9970 |
4.6742 |
3.9317 |
4.1572 |
4.5177 |
2.6033 |
2.1354 |
2.4954 |
3.0588 |
1.0954 |
1.7599 |
| 2.1667 |
2.5289 |
3.0838 |
2.5099 |
| C15 |
6.1168 |
6.9997 |
6.2796 |
6.2796 |
4.8746 |
5.0341 |
5.0341 |
3.7480 |
2.5254 |
2.7743 |
2.7743 |
1.5269 |
2.1667 |
2.1667 |
|
1.0955 |
1.0955 |
1.0933 |
| H16 |
6.3769 |
7.1880 |
6.7132 |
6.4752 |
5.0607 |
4.9786 |
5.2850 |
4.0851 |
2.7961 |
2.5930 |
3.1417 |
2.1790 |
3.0838 |
2.5289 |
1.0955 |
| 1.7698 |
1.7671 |
| H17 |
6.3769 |
7.1880 |
6.4752 |
6.7132 |
5.0607 |
5.2850 |
4.9786 |
4.0851 |
2.7961 |
3.1417 |
2.5930 |
2.1790 |
2.5289 |
3.0838 |
1.0955 |
1.7698 |
| 1.7671 |
| H18 |
6.9211 |
7.8649 |
7.0014 |
7.0014 |
5.7863 |
5.9985 |
5.9985 |
4.5493 |
3.4764 |
3.7768 |
3.7768 |
2.1727 |
2.5099 |
2.5099 |
1.0933 |
1.7671 |
1.7671 |
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Maximum atom distance is 7.8649Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
108.589 |
|
C5 |
O8 |
C9 |
112.999 |
|
O8 |
C9 |
C12 |
108.894 |
|
C9 |
C12 |
C15 |
112.072 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.592 |
|
C1 |
C5 |
H7 |
110.592 |
|
H2 |
C1 |
H3 |
108.629 |
|
H2 |
C1 |
H4 |
108.629 |
|
H2 |
C1 |
C5 |
110.237 |
|
H3 |
C1 |
H4 |
108.410 |
|
H3 |
C1 |
C5 |
110.439 |
|
H4 |
C1 |
C5 |
110.439 |
|
H6 |
C5 |
H7 |
107.419 |
|
H6 |
C5 |
O8 |
109.822 |
|
H7 |
C5 |
O8 |
109.822 |
|
O8 |
C9 |
H10 |
110.012 |
|
O8 |
C9 |
H11 |
110.012 |
|
C9 |
C12 |
H13 |
108.509 |
|
C9 |
C12 |
H14 |
108.509 |
|
H10 |
C9 |
H11 |
107.320 |
|
H10 |
C9 |
C12 |
110.297 |
|
H11 |
C9 |
C12 |
110.297 |
|
C12 |
C15 |
H16 |
111.318 |
|
C12 |
C15 |
H17 |
111.318 |
|
C12 |
C15 |
H18 |
110.950 |
|
H13 |
C12 |
H14 |
106.899 |
|
H13 |
C12 |
C15 |
110.343 |
|
H14 |
C12 |
C15 |
110.343 |
|
H16 |
C15 |
H17 |
107.750 |
|
H16 |
C15 |
H18 |
107.665 |
|
H17 |
C15 |
H18 |
107.665 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.