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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
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9441 |
2.9290 |
0.0000 |
|
2.2706 |
2.0771 |
0.0000 |
| H2 |
1.8673 |
3.5236 |
0.0000 |
|
2.4272 |
3.1641 |
0.0000 |
| H3 |
0.3576 |
3.1917 |
0.8879 |
|
2.7536 |
1.6532 |
0.8879 |
| H4 |
0.3576 |
3.1917 |
-0.8879 |
|
2.7536 |
1.6532 |
-0.8879 |
| C5 |
1.2653 |
1.4355 |
0.0000 |
|
0.7789 |
1.7478 |
0.0000 |
| H6 |
1.8547 |
1.1595 |
-0.8927 |
|
0.2827 |
2.1690 |
-0.8927 |
| H7 |
1.8547 |
1.1595 |
0.8927 |
|
0.2827 |
2.1690 |
0.8927 |
| O8 |
0.0000 |
0.7082 |
0.0000 |
|
0.6440 |
0.2947 |
0.0000 |
| C9 |
0.1501 |
-0.7418 |
0.0000 |
|
-0.7370 |
-0.1722 |
0.0000 |
| H10 |
0.7172 |
-1.0626 |
-0.8933 |
|
-1.2646 |
0.2101 |
-0.8933 |
| H11 |
0.7172 |
-1.0626 |
0.8933 |
|
-1.2646 |
0.2101 |
0.8933 |
| C12 |
-1.2493 |
-1.3623 |
0.0000 |
|
-0.7190 |
-1.7028 |
0.0000 |
| H13 |
-1.7930 |
-0.9975 |
0.8815 |
|
-0.1611 |
-2.0454 |
0.8815 |
| H14 |
-1.7930 |
-0.9975 |
-0.8815 |
|
-0.1611 |
-2.0454 |
-0.8815 |
| C15 |
-1.2034 |
-2.9050 |
0.0000 |
|
-2.1409 |
-2.3030 |
0.0000 |
| H16 |
-0.6821 |
-3.2887 |
-0.8882 |
|
-2.7067 |
-1.9886 |
-0.8882 |
| H17 |
-0.6821 |
-3.2887 |
0.8882 |
|
-2.7067 |
-1.9886 |
0.8882 |
| H18 |
-2.2166 |
-3.3265 |
0.0000 |
|
-2.1026 |
-3.3997 |
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 |
|
1.0981 |
1.0961 |
1.0961 |
1.5276 |
2.1811 |
2.1811 |
2.4131 |
3.7556 |
4.0966 |
4.0966 |
4.8193 |
4.8668 |
4.8668 |
6.2167 |
6.4879 |
6.4879 |
7.0086 |
| H2 |
1.0981 |
| 1.7826 |
1.7826 |
2.1731 |
2.5270 |
2.5270 |
3.3783 |
4.5981 |
4.8118 |
4.8118 |
5.7953 |
5.8834 |
5.8834 |
7.1243 |
7.3277 |
7.3277 |
7.9750 |
| H3 |
1.0961 |
1.7826 |
| 1.7758 |
2.1672 |
3.0890 |
2.5242 |
2.6616 |
4.0378 |
4.6261 |
4.2695 |
4.9102 |
4.7090 |
5.0305 |
6.3558 |
6.7994 |
6.5633 |
7.0641 |
| H4 |
1.0961 |
1.7826 |
1.7758 |
| 2.1672 |
2.5242 |
3.0890 |
2.6616 |
4.0378 |
4.2695 |
4.6261 |
4.9102 |
5.0305 |
4.7090 |
6.3558 |
6.5633 |
6.7994 |
7.0641 |
| C5 |
1.5276 |
2.1731 |
2.1672 |
2.1672 |
|
1.1047 |
1.1047 |
1.4594 |
2.4463 |
2.7090 |
2.7090 |
3.7617 |
4.0062 |
4.0062 |
4.9935 |
5.1864 |
5.1864 |
5.8991 |
| H6 |
2.1811 |
2.5270 |
3.0890 |
2.5242 |
1.1047 |
| 1.7853 |
2.1072 |
2.7051 |
2.4963 |
3.0694 |
4.0977 |
4.5941 |
4.2377 |
5.1642 |
5.1207 |
5.4215 |
6.1234 |
| H7 |
2.1811 |
2.5270 |
2.5242 |
3.0890 |
1.1047 |
1.7853 |
| 2.1072 |
2.7051 |
3.0694 |
2.4963 |
4.0977 |
4.2377 |
4.5941 |
5.1642 |
5.4215 |
5.1207 |
6.1234 |
| O8 |
2.4131 |
3.3783 |
2.6616 |
2.6616 |
1.4594 |
2.1072 |
2.1072 |
|
1.4577 |
2.1090 |
2.1090 |
2.4182 |
2.6270 |
2.6270 |
3.8084 |
4.1508 |
4.1508 |
4.6034 |
| C9 |
3.7556 |
4.5981 |
4.0378 |
4.0378 |
2.4463 |
2.7051 |
2.7051 |
1.4577 |
|
1.1057 |
1.1057 |
1.5308 |
2.1489 |
2.1489 |
2.5518 |
2.8228 |
2.8228 |
3.5045 |
| H10 |
4.0966 |
4.8118 |
4.6261 |
4.2695 |
2.7090 |
2.4963 |
3.0694 |
2.1090 |
1.1057 |
| 1.7866 |
2.1806 |
3.0749 |
2.5110 |
2.8074 |
2.6294 |
3.1761 |
3.8119 |
| H11 |
4.0966 |
4.8118 |
4.2695 |
4.6261 |
2.7090 |
3.0694 |
2.4963 |
2.1090 |
1.1057 |
1.7866 |
| 2.1806 |
2.5110 |
3.0749 |
2.8074 |
3.1761 |
2.6294 |
3.8119 |
| C12 |
4.8193 |
5.7953 |
4.9102 |
4.9102 |
3.7617 |
4.0977 |
4.0977 |
2.4182 |
1.5308 |
2.1806 |
2.1806 |
|
1.0981 |
1.0981 |
1.5434 |
2.1958 |
2.1958 |
2.1894 |
| H13 |
4.8668 |
5.8834 |
4.7090 |
5.0305 |
4.0062 |
4.5941 |
4.2377 |
2.6270 |
2.1489 |
3.0749 |
2.5110 |
1.0981 |
| 1.7631 |
2.1825 |
3.1009 |
2.5463 |
2.5260 |
| H14 |
4.8668 |
5.8834 |
5.0305 |
4.7090 |
4.0062 |
4.2377 |
4.5941 |
2.6270 |
2.1489 |
2.5110 |
3.0749 |
1.0981 |
1.7631 |
| 2.1825 |
2.5463 |
3.1009 |
2.5260 |
| C15 |
6.2167 |
7.1243 |
6.3558 |
6.3558 |
4.9935 |
5.1642 |
5.1642 |
3.8084 |
2.5518 |
2.8074 |
2.8074 |
1.5434 |
2.1825 |
2.1825 |
|
1.0990 |
1.0990 |
1.0973 |
| H16 |
6.4879 |
7.3277 |
6.7994 |
6.5633 |
5.1864 |
5.1207 |
5.4215 |
4.1508 |
2.8228 |
2.6294 |
3.1761 |
2.1958 |
3.1009 |
2.5463 |
1.0990 |
| 1.7763 |
1.7734 |
| H17 |
6.4879 |
7.3277 |
6.5633 |
6.7994 |
5.1864 |
5.4215 |
5.1207 |
4.1508 |
2.8228 |
3.1761 |
2.6294 |
2.1958 |
2.5463 |
3.1009 |
1.0990 |
1.7763 |
| 1.7734 |
| H18 |
7.0086 |
7.9750 |
7.0641 |
7.0641 |
5.8991 |
6.1234 |
6.1234 |
4.6034 |
3.5045 |
3.8119 |
3.8119 |
2.1894 |
2.5260 |
2.5260 |
1.0973 |
1.7734 |
1.7734 |
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Maximum atom distance is 7.9750Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.753 |
|
C5 |
O8 |
C9 |
113.982 |
|
O8 |
C9 |
C12 |
108.007 |
|
C9 |
C12 |
C15 |
112.214 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.882 |
|
C1 |
C5 |
H7 |
110.882 |
|
H2 |
C1 |
H3 |
108.665 |
|
H2 |
C1 |
H4 |
108.665 |
|
H2 |
C1 |
C5 |
110.646 |
|
H3 |
C1 |
H4 |
108.208 |
|
H3 |
C1 |
C5 |
110.297 |
|
H4 |
C1 |
C5 |
110.297 |
|
H6 |
C5 |
H7 |
107.808 |
|
H6 |
C5 |
O8 |
109.758 |
|
H7 |
C5 |
O8 |
109.758 |
|
O8 |
C9 |
H10 |
109.961 |
|
O8 |
C9 |
H11 |
109.961 |
|
C9 |
C12 |
H13 |
108.539 |
|
C9 |
C12 |
H14 |
108.539 |
|
H10 |
C9 |
H11 |
107.784 |
|
H10 |
C9 |
C12 |
110.566 |
|
H11 |
C9 |
C12 |
110.566 |
|
C12 |
C15 |
H16 |
111.288 |
|
C12 |
C15 |
H17 |
111.288 |
|
C12 |
C15 |
H18 |
110.884 |
|
H13 |
C12 |
H14 |
106.795 |
|
H13 |
C12 |
C15 |
110.290 |
|
H14 |
C12 |
C15 |
110.290 |
|
H16 |
C15 |
H17 |
107.828 |
|
H16 |
C15 |
H18 |
107.693 |
|
H17 |
C15 |
H18 |
107.693 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.