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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9964 |
2.8599 |
0.0000 |
|
2.1250 |
2.1578 |
0.0000 |
| H2 |
1.9420 |
3.4030 |
0.0000 |
|
2.1942 |
3.2461 |
0.0000 |
| H3 |
0.4285 |
3.1446 |
0.8845 |
|
2.6314 |
1.7742 |
0.8845 |
| H4 |
0.4285 |
3.1446 |
-0.8845 |
|
2.6314 |
1.7742 |
-0.8845 |
| C5 |
1.2506 |
1.3681 |
0.0000 |
|
0.6745 |
1.7265 |
0.0000 |
| H6 |
1.8326 |
1.0777 |
-0.8860 |
|
0.1567 |
2.1202 |
-0.8860 |
| H7 |
1.8326 |
1.0777 |
0.8860 |
|
0.1567 |
2.1202 |
0.8860 |
| O8 |
0.0000 |
0.7045 |
0.0000 |
|
0.6320 |
0.3114 |
0.0000 |
| C9 |
0.1246 |
-0.7052 |
0.0000 |
|
-0.6876 |
-0.1999 |
0.0000 |
| H10 |
0.6838 |
-1.0398 |
-0.8867 |
|
-1.2350 |
0.1538 |
-0.8867 |
| H11 |
0.6838 |
-1.0398 |
0.8867 |
|
-1.2350 |
0.1538 |
0.8867 |
| C12 |
-1.2622 |
-1.3161 |
0.0000 |
|
-0.6227 |
-1.7139 |
0.0000 |
| H13 |
-1.7986 |
-0.9531 |
0.8788 |
|
-0.0600 |
-2.0347 |
0.8788 |
| H14 |
-1.7986 |
-0.9531 |
-0.8788 |
|
-0.0600 |
-2.0347 |
-0.8788 |
| C15 |
-1.2138 |
-2.8406 |
0.0000 |
|
-2.0116 |
-2.3443 |
0.0000 |
| H16 |
-0.6942 |
-3.2173 |
-0.8824 |
|
-2.5791 |
-2.0447 |
-0.8824 |
| H17 |
-0.6942 |
-3.2173 |
0.8824 |
|
-2.5791 |
-2.0447 |
0.8824 |
| H18 |
-2.2194 |
-3.2605 |
0.0000 |
|
-1.9438 |
-3.4319 |
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 |
|
1.0904 |
1.0890 |
1.0890 |
1.5133 |
2.1588 |
2.1588 |
2.3746 |
3.6701 |
4.0115 |
4.0115 |
4.7477 |
4.8087 |
4.8087 |
6.1140 |
6.3694 |
6.3694 |
6.9138 |
| H2 |
1.0904 |
| 1.7719 |
1.7719 |
2.1491 |
2.4908 |
2.4908 |
3.3246 |
4.4922 |
4.7019 |
4.7019 |
5.7041 |
5.8086 |
5.8086 |
6.9958 |
7.1803 |
7.1803 |
7.8561 |
| H3 |
1.0890 |
1.7719 |
| 1.7691 |
2.1480 |
3.0624 |
2.4987 |
2.6306 |
3.9618 |
4.5510 |
4.1922 |
4.8517 |
4.6638 |
4.9861 |
6.2691 |
6.6975 |
6.4602 |
6.9870 |
| H4 |
1.0890 |
1.7719 |
1.7691 |
| 2.1480 |
2.4987 |
3.0624 |
2.6306 |
3.9618 |
4.1922 |
4.5510 |
4.8517 |
4.9861 |
4.6638 |
6.2691 |
6.4602 |
6.6975 |
6.9870 |
| C5 |
1.5133 |
2.1491 |
2.1480 |
2.1480 |
|
1.0991 |
1.0991 |
1.4157 |
2.3593 |
2.6279 |
2.6279 |
3.6768 |
3.9317 |
3.9317 |
4.8771 |
5.0584 |
5.0584 |
5.7848 |
| H6 |
2.1588 |
2.4908 |
3.0624 |
2.4987 |
1.0991 |
| 1.7720 |
2.0694 |
2.6231 |
2.4090 |
2.9910 |
4.0116 |
4.5193 |
4.1605 |
5.0416 |
4.9831 |
5.2876 |
6.0019 |
| H7 |
2.1588 |
2.4908 |
2.4987 |
3.0624 |
1.0991 |
1.7720 |
| 2.0694 |
2.6231 |
2.9910 |
2.4090 |
4.0116 |
4.1605 |
4.5193 |
5.0416 |
5.2876 |
4.9831 |
6.0019 |
| O8 |
2.3746 |
3.3246 |
2.6306 |
2.6306 |
1.4157 |
2.0694 |
2.0694 |
|
1.4152 |
2.0728 |
2.0728 |
2.3824 |
2.5991 |
2.5991 |
3.7471 |
4.0794 |
4.0794 |
4.5439 |
| C9 |
3.6701 |
4.4922 |
3.9618 |
3.9618 |
2.3593 |
2.6231 |
2.6231 |
1.4152 |
|
1.1004 |
1.1004 |
1.5154 |
2.1290 |
2.1290 |
2.5202 |
2.7856 |
2.7856 |
3.4675 |
| H10 |
4.0115 |
4.7019 |
4.5510 |
4.1922 |
2.6279 |
2.4090 |
2.9910 |
2.0728 |
1.1004 |
| 1.7734 |
2.1563 |
3.0475 |
2.4840 |
2.7622 |
2.5769 |
3.1258 |
3.7611 |
| H11 |
4.0115 |
4.7019 |
4.1922 |
4.5510 |
2.6279 |
2.9910 |
2.4090 |
2.0728 |
1.1004 |
1.7734 |
| 2.1563 |
2.4840 |
3.0475 |
2.7622 |
3.1258 |
2.5769 |
3.7611 |
| C12 |
4.7477 |
5.7041 |
4.8517 |
4.8517 |
3.6768 |
4.0116 |
4.0116 |
2.3824 |
1.5154 |
2.1563 |
2.1563 |
|
1.0917 |
1.0917 |
1.5252 |
2.1716 |
2.1716 |
2.1672 |
| H13 |
4.8087 |
5.8086 |
4.6638 |
4.9861 |
3.9317 |
4.5193 |
4.1605 |
2.5991 |
2.1290 |
3.0475 |
2.4840 |
1.0917 |
| 1.7577 |
2.1626 |
3.0738 |
2.5191 |
2.5046 |
| H14 |
4.8087 |
5.8086 |
4.9861 |
4.6638 |
3.9317 |
4.1605 |
4.5193 |
2.5991 |
2.1290 |
2.4840 |
3.0475 |
1.0917 |
1.7577 |
| 2.1626 |
2.5191 |
3.0738 |
2.5046 |
| C15 |
6.1140 |
6.9958 |
6.2691 |
6.2691 |
4.8771 |
5.0416 |
5.0416 |
3.7471 |
2.5202 |
2.7622 |
2.7622 |
1.5252 |
2.1626 |
2.1626 |
|
1.0911 |
1.0911 |
1.0897 |
| H16 |
6.3694 |
7.1803 |
6.6975 |
6.4602 |
5.0584 |
4.9831 |
5.2876 |
4.0794 |
2.7856 |
2.5769 |
3.1258 |
2.1716 |
3.0738 |
2.5191 |
1.0911 |
| 1.7649 |
1.7626 |
| H17 |
6.3694 |
7.1803 |
6.4602 |
6.6975 |
5.0584 |
5.2876 |
4.9831 |
4.0794 |
2.7856 |
3.1258 |
2.5769 |
2.1716 |
2.5191 |
3.0738 |
1.0911 |
1.7649 |
| 1.7626 |
| H18 |
6.9138 |
7.8561 |
6.9870 |
6.9870 |
5.7848 |
6.0019 |
6.0019 |
4.5439 |
3.4675 |
3.7611 |
3.7611 |
2.1672 |
2.5046 |
2.5046 |
1.0897 |
1.7626 |
1.7626 |
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Maximum atom distance is 7.8561Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
108.284 |
|
C5 |
O8 |
C9 |
112.902 |
|
O8 |
C9 |
C12 |
108.723 |
|
C9 |
C12 |
C15 |
111.956 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.453 |
|
C1 |
C5 |
H7 |
110.453 |
|
H2 |
C1 |
H3 |
108.785 |
|
H2 |
C1 |
H4 |
108.785 |
|
H2 |
C1 |
C5 |
110.202 |
|
H3 |
C1 |
H4 |
108.628 |
|
H3 |
C1 |
C5 |
110.199 |
|
H4 |
C1 |
C5 |
110.199 |
|
H6 |
C5 |
H7 |
107.433 |
|
H6 |
C5 |
O8 |
110.112 |
|
H7 |
C5 |
O8 |
110.112 |
|
O8 |
C9 |
H10 |
110.343 |
|
O8 |
C9 |
H11 |
110.343 |
|
C9 |
C12 |
H13 |
108.398 |
|
C9 |
C12 |
H14 |
108.398 |
|
H10 |
C9 |
H11 |
107.373 |
|
H10 |
C9 |
C12 |
110.028 |
|
H11 |
C9 |
C12 |
110.028 |
|
C12 |
C15 |
H16 |
111.112 |
|
C12 |
C15 |
H17 |
111.112 |
|
C12 |
C15 |
H18 |
110.846 |
|
H13 |
C12 |
H14 |
107.224 |
|
H13 |
C12 |
C15 |
110.358 |
|
H14 |
C12 |
C15 |
110.358 |
|
H16 |
C15 |
H17 |
107.945 |
|
H16 |
C15 |
H18 |
107.841 |
|
H17 |
C15 |
H18 |
107.841 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.