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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
HF/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6743 |
2.9566 |
0.0000 |
|
3.0068 |
-0.3947 |
0.0000 |
| H2 |
1.5140 |
3.6430 |
0.0000 |
|
3.9421 |
0.1543 |
0.0000 |
| H3 |
0.0695 |
3.1489 |
0.8766 |
|
2.9769 |
-1.0287 |
0.8766 |
| H4 |
0.0695 |
3.1489 |
-0.8766 |
|
2.9769 |
-1.0287 |
-0.8766 |
| C5 |
1.1535 |
1.5202 |
0.0000 |
|
1.8262 |
0.5537 |
0.0000 |
| H6 |
1.7590 |
1.3114 |
-0.8781 |
|
1.8407 |
1.1940 |
-0.8781 |
| H7 |
1.7590 |
1.3114 |
0.8781 |
|
1.8407 |
1.1940 |
0.8781 |
| O8 |
0.0000 |
0.6771 |
0.0000 |
|
0.6349 |
-0.2352 |
0.0000 |
| C9 |
0.2245 |
-0.7320 |
0.0000 |
|
-0.6085 |
0.4648 |
0.0000 |
| H10 |
0.8009 |
-1.0135 |
-0.8786 |
|
-0.6722 |
1.1031 |
-0.8786 |
| H11 |
0.8009 |
-1.0135 |
0.8786 |
|
-0.6722 |
1.1031 |
0.8786 |
| C12 |
-1.1276 |
-1.4224 |
0.0000 |
|
-1.7255 |
-0.5633 |
0.0000 |
| H13 |
-1.6818 |
-1.0890 |
0.8701 |
|
-1.6054 |
-1.1988 |
0.8701 |
| H14 |
-1.6818 |
-1.0890 |
-0.8701 |
|
-1.6054 |
-1.1988 |
-0.8701 |
| C15 |
-1.0049 |
-2.9484 |
0.0000 |
|
-3.1138 |
0.0818 |
0.0000 |
| H16 |
-0.4724 |
-3.3023 |
-0.8771 |
|
-3.2607 |
0.7041 |
-0.8771 |
| H17 |
-0.4724 |
-3.3023 |
0.8771 |
|
-3.2607 |
0.7041 |
0.8771 |
| H18 |
-1.9832 |
-3.4147 |
0.0000 |
|
-3.8909 |
-0.6736 |
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 |
|
1.0845 |
1.0822 |
1.0822 |
1.5143 |
2.1575 |
2.1575 |
2.3772 |
3.7160 |
4.0682 |
4.0682 |
4.7353 |
4.7619 |
4.7619 |
6.1391 |
6.4233 |
6.4233 |
6.9033 |
| H2 |
1.0845 |
| 1.7605 |
1.7605 |
2.1532 |
2.5035 |
2.5035 |
3.3300 |
4.5611 |
4.7920 |
4.7920 |
5.7128 |
5.7760 |
5.7760 |
7.0563 |
7.2768 |
7.2768 |
7.8766 |
| H3 |
1.0822 |
1.7605 |
| 1.7531 |
2.1439 |
3.0512 |
2.4962 |
2.6235 |
3.9817 |
4.5761 |
4.2261 |
4.8060 |
4.5855 |
4.9068 |
6.2529 |
6.7072 |
6.4739 |
6.9326 |
| H4 |
1.0822 |
1.7605 |
1.7531 |
| 2.1439 |
2.4962 |
3.0512 |
2.6235 |
3.9817 |
4.2261 |
4.5761 |
4.8060 |
4.9068 |
4.5855 |
6.2529 |
6.4739 |
6.7072 |
6.9326 |
| C5 |
1.5143 |
2.1532 |
2.1439 |
2.1439 |
|
1.0869 |
1.0869 |
1.4288 |
2.4363 |
2.7048 |
2.7048 |
3.7232 |
3.9501 |
3.9501 |
4.9625 |
5.1642 |
5.1642 |
5.8473 |
| H6 |
2.1575 |
2.5035 |
3.0512 |
2.4962 |
1.0869 |
| 1.7563 |
2.0658 |
2.7021 |
2.5146 |
3.0674 |
4.0715 |
4.5450 |
4.1954 |
5.1532 |
5.1250 |
5.4172 |
6.0918 |
| H7 |
2.1575 |
2.5035 |
2.4962 |
3.0512 |
1.0869 |
1.7563 |
| 2.0658 |
2.7021 |
3.0674 |
2.5146 |
4.0715 |
4.1954 |
4.5450 |
5.1532 |
5.4172 |
5.1250 |
6.0918 |
| O8 |
2.3772 |
3.3300 |
2.6235 |
2.6235 |
1.4288 |
2.0658 |
2.0658 |
|
1.4269 |
2.0668 |
2.0668 |
2.3831 |
2.5893 |
2.5893 |
3.7622 |
4.1022 |
4.1022 |
4.5470 |
| C9 |
3.7160 |
4.5611 |
3.9817 |
3.9817 |
2.4363 |
2.7021 |
2.7021 |
1.4269 |
|
1.0879 |
1.0879 |
1.5181 |
2.1256 |
2.1256 |
2.5345 |
2.8038 |
2.8038 |
3.4742 |
| H10 |
4.0682 |
4.7920 |
4.5761 |
4.2261 |
2.7048 |
2.5146 |
3.0674 |
2.0668 |
1.0879 |
| 1.7572 |
2.1583 |
3.0376 |
2.4838 |
2.7887 |
2.6191 |
3.1532 |
3.7800 |
| H11 |
4.0682 |
4.7920 |
4.2261 |
4.5761 |
2.7048 |
3.0674 |
2.5146 |
2.0668 |
1.0879 |
1.7572 |
| 2.1583 |
2.4838 |
3.0376 |
2.7887 |
3.1532 |
2.6191 |
3.7800 |
| C12 |
4.7353 |
5.7128 |
4.8060 |
4.8060 |
3.7232 |
4.0715 |
4.0715 |
2.3831 |
1.5181 |
2.1583 |
2.1583 |
|
1.0841 |
1.0841 |
1.5309 |
2.1754 |
2.1754 |
2.1682 |
| H13 |
4.7619 |
5.7760 |
4.5855 |
4.9068 |
3.9501 |
4.5450 |
4.1954 |
2.5893 |
2.1256 |
3.0376 |
2.4838 |
1.0841 |
| 1.7401 |
2.1615 |
3.0682 |
2.5221 |
2.5013 |
| H14 |
4.7619 |
5.7760 |
4.9068 |
4.5855 |
3.9501 |
4.1954 |
4.5450 |
2.5893 |
2.1256 |
2.4838 |
3.0376 |
1.0841 |
1.7401 |
| 2.1615 |
2.5221 |
3.0682 |
2.5013 |
| C15 |
6.1391 |
7.0563 |
6.2529 |
6.2529 |
4.9625 |
5.1532 |
5.1532 |
3.7622 |
2.5345 |
2.7887 |
2.7887 |
1.5309 |
2.1615 |
2.1615 |
|
1.0854 |
1.0854 |
1.0837 |
| H16 |
6.4233 |
7.2768 |
6.7072 |
6.4739 |
5.1642 |
5.1250 |
5.4172 |
4.1022 |
2.8038 |
2.6191 |
3.1532 |
2.1754 |
3.0682 |
2.5221 |
1.0854 |
| 1.7542 |
1.7505 |
| H17 |
6.4233 |
7.2768 |
6.4739 |
6.7072 |
5.1642 |
5.4172 |
5.1250 |
4.1022 |
2.8038 |
3.1532 |
2.6191 |
2.1754 |
2.5221 |
3.0682 |
1.0854 |
1.7542 |
| 1.7505 |
| H18 |
6.9033 |
7.8766 |
6.9326 |
6.9326 |
5.8473 |
6.0918 |
6.0918 |
4.5470 |
3.4742 |
3.7800 |
3.7800 |
2.1682 |
2.5013 |
2.5013 |
1.0837 |
1.7505 |
1.7505 |
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Maximum atom distance is 7.8766Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.713 |
|
C5 |
O8 |
C9 |
117.110 |
|
O8 |
C9 |
C12 |
107.998 |
|
C9 |
C12 |
C15 |
112.454 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.010 |
|
C1 |
C5 |
H7 |
111.010 |
|
H2 |
C1 |
H3 |
108.683 |
|
H2 |
C1 |
H4 |
108.683 |
|
H2 |
C1 |
C5 |
110.814 |
|
H3 |
C1 |
H4 |
108.189 |
|
H3 |
C1 |
C5 |
110.204 |
|
H4 |
C1 |
C5 |
110.204 |
|
H6 |
C5 |
H7 |
107.786 |
|
H6 |
C5 |
O8 |
109.660 |
|
H7 |
C5 |
O8 |
109.660 |
|
O8 |
C9 |
H10 |
109.807 |
|
O8 |
C9 |
H11 |
109.807 |
|
C9 |
C12 |
H13 |
108.387 |
|
C9 |
C12 |
H14 |
108.387 |
|
H10 |
C9 |
H11 |
107.734 |
|
H10 |
C9 |
C12 |
110.748 |
|
H11 |
C9 |
C12 |
110.748 |
|
C12 |
C15 |
H16 |
111.365 |
|
C12 |
C15 |
H17 |
111.365 |
|
C12 |
C15 |
H18 |
110.892 |
|
H13 |
C12 |
H14 |
106.752 |
|
H13 |
C12 |
C15 |
110.334 |
|
H14 |
C12 |
C15 |
110.334 |
|
H16 |
C15 |
H17 |
107.817 |
|
H16 |
C15 |
H18 |
107.612 |
|
H17 |
C15 |
H18 |
107.612 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.