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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=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0197 |
2.8454 |
0.0000 |
|
2.1932 |
2.0799 |
0.0000 |
| H2 |
1.9669 |
3.3917 |
0.0000 |
|
2.3115 |
3.1669 |
0.0000 |
| H3 |
0.4495 |
3.1318 |
0.8858 |
|
2.6852 |
1.6734 |
0.8858 |
| H4 |
0.4495 |
3.1318 |
-0.8858 |
|
2.6852 |
1.6734 |
-0.8858 |
| C5 |
1.2646 |
1.3531 |
0.0000 |
|
0.7287 |
1.7027 |
0.0000 |
| H6 |
1.8435 |
1.0509 |
-0.8868 |
|
0.2189 |
2.1106 |
-0.8868 |
| H7 |
1.8435 |
1.0509 |
0.8868 |
|
0.2189 |
2.1106 |
0.8868 |
| O8 |
0.0000 |
0.7075 |
0.0000 |
|
0.6475 |
0.2851 |
0.0000 |
| C9 |
0.1229 |
-0.7059 |
0.0000 |
|
-0.6956 |
-0.1719 |
0.0000 |
| H10 |
0.6853 |
-1.0404 |
-0.8875 |
|
-1.2284 |
0.2079 |
-0.8875 |
| H11 |
0.6853 |
-1.0404 |
0.8875 |
|
-1.2284 |
0.2079 |
0.8875 |
| C12 |
-1.2692 |
-1.3022 |
0.0000 |
|
-0.6803 |
-1.6863 |
0.0000 |
| H13 |
-1.8036 |
-0.9290 |
0.8791 |
|
-0.1234 |
-2.0251 |
0.8791 |
| H14 |
-1.8036 |
-0.9290 |
-0.8791 |
|
-0.1234 |
-2.0251 |
-0.8791 |
| C15 |
-1.2407 |
-2.8266 |
0.0000 |
|
-2.0869 |
-2.2746 |
0.0000 |
| H16 |
-0.7238 |
-3.2112 |
-0.8842 |
|
-2.6472 |
-1.9565 |
-0.8842 |
| H17 |
-0.7238 |
-3.2112 |
0.8842 |
|
-2.6472 |
-1.9565 |
0.8842 |
| H18 |
-2.2527 |
-3.2390 |
0.0000 |
|
-2.0565 |
-3.3669 |
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 |
|
1.0934 |
1.0917 |
1.0917 |
1.5123 |
2.1646 |
2.1646 |
2.3686 |
3.6628 |
3.9999 |
3.9999 |
4.7373 |
4.7948 |
4.7948 |
6.1058 |
6.3643 |
6.3643 |
6.9085 |
| H2 |
1.0934 |
| 1.7762 |
1.7762 |
2.1562 |
2.5062 |
2.5062 |
3.3277 |
4.4933 |
4.6982 |
4.6982 |
5.7013 |
5.8016 |
5.8016 |
6.9968 |
7.1847 |
7.1847 |
7.8594 |
| H3 |
1.0917 |
1.7762 |
| 1.7715 |
2.1478 |
3.0685 |
2.5047 |
2.6199 |
3.9521 |
4.5396 |
4.1789 |
4.8373 |
4.6440 |
4.9681 |
6.2565 |
6.6890 |
6.4506 |
6.9766 |
| H4 |
1.0917 |
1.7762 |
1.7715 |
| 2.1478 |
2.5047 |
3.0685 |
2.6199 |
3.9521 |
4.1789 |
4.5396 |
4.8373 |
4.9681 |
4.6440 |
6.2565 |
6.4506 |
6.6890 |
6.9766 |
| C5 |
1.5123 |
2.1562 |
2.1478 |
2.1478 |
|
1.1013 |
1.1013 |
1.4199 |
2.3543 |
2.6176 |
2.6176 |
3.6702 |
3.9237 |
3.9237 |
4.8730 |
5.0565 |
5.0565 |
5.7843 |
| H6 |
2.1646 |
2.5062 |
3.0685 |
2.5047 |
1.1013 |
| 1.7736 |
2.0743 |
2.6139 |
2.3906 |
2.9770 |
4.0015 |
4.5100 |
4.1499 |
5.0332 |
4.9755 |
5.2813 |
5.9973 |
| H7 |
2.1646 |
2.5062 |
2.5047 |
3.0685 |
1.1013 |
1.7736 |
| 2.0743 |
2.6139 |
2.9770 |
2.3906 |
4.0015 |
4.1499 |
4.5100 |
5.0332 |
5.2813 |
4.9755 |
5.9973 |
| O8 |
2.3686 |
3.3277 |
2.6199 |
2.6199 |
1.4199 |
2.0743 |
2.0743 |
|
1.4187 |
2.0767 |
2.0767 |
2.3769 |
2.5893 |
2.5893 |
3.7456 |
4.0819 |
4.0819 |
4.5441 |
| C9 |
3.6628 |
4.4933 |
3.9521 |
3.9521 |
2.3543 |
2.6139 |
2.6139 |
1.4187 |
|
1.1026 |
1.1026 |
1.5145 |
2.1294 |
2.1294 |
2.5213 |
2.7884 |
2.7884 |
3.4728 |
| H10 |
3.9999 |
4.6982 |
4.5396 |
4.1789 |
2.6176 |
2.3906 |
2.9770 |
2.0767 |
1.1026 |
| 1.7749 |
2.1625 |
3.0542 |
2.4915 |
2.7727 |
2.5880 |
3.1363 |
3.7753 |
| H11 |
3.9999 |
4.6982 |
4.1789 |
4.5396 |
2.6176 |
2.9770 |
2.3906 |
2.0767 |
1.1026 |
1.7749 |
| 2.1625 |
2.4915 |
3.0542 |
2.7727 |
3.1363 |
2.5880 |
3.7753 |
| C12 |
4.7373 |
5.7013 |
4.8373 |
4.8373 |
3.6702 |
4.0015 |
4.0015 |
2.3769 |
1.5145 |
2.1625 |
2.1625 |
|
1.0944 |
1.0944 |
1.5247 |
2.1734 |
2.1734 |
2.1722 |
| H13 |
4.7948 |
5.8016 |
4.6440 |
4.9681 |
3.9237 |
4.5100 |
4.1499 |
2.5893 |
2.1294 |
3.0542 |
2.4915 |
1.0944 |
| 1.7583 |
2.1658 |
3.0796 |
2.5248 |
2.5120 |
| H14 |
4.7948 |
5.8016 |
4.9681 |
4.6440 |
3.9237 |
4.1499 |
4.5100 |
2.5893 |
2.1294 |
2.4915 |
3.0542 |
1.0944 |
1.7583 |
| 2.1658 |
2.5248 |
3.0796 |
2.5120 |
| C15 |
6.1058 |
6.9968 |
6.2565 |
6.2565 |
4.8730 |
5.0332 |
5.0332 |
3.7456 |
2.5213 |
2.7727 |
2.7727 |
1.5247 |
2.1658 |
2.1658 |
|
1.0940 |
1.0940 |
1.0928 |
| H16 |
6.3643 |
7.1847 |
6.6890 |
6.4506 |
5.0565 |
4.9755 |
5.2813 |
4.0819 |
2.7884 |
2.5880 |
3.1363 |
2.1734 |
3.0796 |
2.5248 |
1.0940 |
| 1.7684 |
1.7664 |
| H17 |
6.3643 |
7.1847 |
6.4506 |
6.6890 |
5.0565 |
5.2813 |
4.9755 |
4.0819 |
2.7884 |
3.1363 |
2.5880 |
2.1734 |
2.5248 |
3.0796 |
1.0940 |
1.7684 |
| 1.7664 |
| H18 |
6.9085 |
7.8594 |
6.9766 |
6.9766 |
5.7843 |
5.9973 |
5.9973 |
4.5441 |
3.4728 |
3.7753 |
3.7753 |
2.1722 |
2.5120 |
2.5120 |
1.0928 |
1.7664 |
1.7664 |
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Maximum atom distance is 7.8594Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.723 |
|
C5 |
O8 |
C9 |
112.072 |
|
O8 |
C9 |
C12 |
108.218 |
|
C9 |
C12 |
C15 |
112.118 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.850 |
|
C1 |
C5 |
H7 |
110.850 |
|
H2 |
C1 |
H3 |
108.748 |
|
H2 |
C1 |
H4 |
108.748 |
|
H2 |
C1 |
C5 |
110.652 |
|
H3 |
C1 |
H4 |
108.461 |
|
H3 |
C1 |
C5 |
110.090 |
|
H4 |
C1 |
C5 |
110.090 |
|
H6 |
C5 |
H7 |
107.269 |
|
H6 |
C5 |
O8 |
110.083 |
|
H7 |
C5 |
O8 |
110.083 |
|
O8 |
C9 |
H10 |
110.271 |
|
O8 |
C9 |
H11 |
110.271 |
|
C9 |
C12 |
H13 |
108.338 |
|
C9 |
C12 |
H14 |
108.338 |
|
H10 |
C9 |
H11 |
107.193 |
|
H10 |
C9 |
C12 |
110.449 |
|
H11 |
C9 |
C12 |
110.449 |
|
C12 |
C15 |
H16 |
111.119 |
|
C12 |
C15 |
H17 |
111.119 |
|
C12 |
C15 |
H18 |
111.099 |
|
H13 |
C12 |
H14 |
106.889 |
|
H13 |
C12 |
C15 |
110.490 |
|
H14 |
C12 |
C15 |
110.490 |
|
H16 |
C15 |
H17 |
107.838 |
|
H16 |
C15 |
H18 |
107.753 |
|
H17 |
C15 |
H18 |
107.753 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.