II.A.3. (XII.A.1.) |
Listing of experimental geometry data for C4H10O (Methyl propyl ether)
Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A | B | C |
---|---|---|
0.65897 | 0.07090 | 0.06730 |
Calculated rotational constants for C4H10O (Methyl propyl ether).
Point Group C1
Internal coordinates
(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.530 | 5 | 13 | 1987Kuchitsu(II/15) | propyl side, from end C | ||
rCC | 1.516 | 10 | 13 | 1987Kuchitsu(II/15) | propyl side, near O | ||
rCO | 1.408 | 9 | 10 | 1987Kuchitsu(II/15) | propyl side | ||
rCO | 1.413 | 1 | 9 | 1987Kuchitsu(II/15) | methyl side | ||
rCH | 1.091 | 5 | 8 | 1987Kuchitsu(II/15) | propyl side, end C, in plane | ||
rCH | 1.093 | 5 | 6 | 1987Kuchitsu(II/15) | propyl side, end C, out of plane | ||
rCH | 1.094 | 13 | 14 | 1987Kuchitsu(II/15) | propyl side, middle C | ||
rCH | 1.107 | 10 | 11 | 1987Kuchitsu(II/15) | propyl side, near O | ||
rCH | 1.086 | 1 | 4 | 1987Kuchitsu(II/15) | methyl side, in plane | ||
rCH | 1.099 | 1 | 2 | 1987Kuchitsu(II/15) | methyl side, out of plane | ||
aCCC | 111.8 | 5 | 13 | 10 | 1987Kuchitsu(II/15) | ||
aCCO | 108.8 | 9 | 10 | 13 | 1987Kuchitsu(II/15) | ||
aCOC | 112 | 1 | 9 | 10 | 1987Kuchitsu(II/15) | ||
aHCC | 111 | 8 | 5 | 13 | 1987Kuchitsu(II/15) | to in plane H | |
aHCC | 111 | 6 | 5 | 13 | 1987Kuchitsu(II/15) | to out of plane H | |
aHCH | 108 | 6 | 5 | 8 | 1987Kuchitsu(II/15) | propyl side, end C, out to in plane | |
aHCH | 107.6 | 6 | 5 | 7 | 1987Kuchitsu(II/15) | propyl side, end C, out to out of plane | |
aHCC | 110.3 | 5 | 13 | 14 | 1987Kuchitsu(II/15) | from end to middle C | |
aHCC | 108.7 | 10 | 13 | 14 | 1987Kuchitsu(II/15) | from C near O to middle C | |
aHCH | 107.1 | 14 | 13 | 15 | 1987Kuchitsu(II/15) | middle C | |
aHCC | 109.6 | 11 | 10 | 13 | 1987Kuchitsu(II/15) | from middle C to C near O | |
aHCO | 110.9 | 9 | 10 | 11 | 1987Kuchitsu(II/15) | to propyl side | |
aHCH | 107.1 | 11 | 10 | 12 | 1987Kuchitsu(II/15) | propyl side, C near O | |
aHCO | 107.4 | 4 | 1 | 9 | 1987Kuchitsu(II/15) | methyl side, in plane H | |
aHCO | 111.1 | 2 | 1 | 9 | 1987Kuchitsu(II/15) | methyl side, out of plane H | |
aHCH | 109.7 | 2 | 1 | 4 | 1987Kuchitsu(II/15) | methyl side, out to in plane H | |
aHCH | 107.9 | 2 | 1 | 3 | 1987Kuchitsu(II/15) | methyl side, out to out of plane H | |
dCCCO | 63 | 5 | 13 | 10 | 9 | 1987Kuchitsu(II/15) | !assumed |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type | Count |
---|---|
H-C | 10 |
C-C | 2 |
C-O | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.2232 | -0.2690 | 0.0657 |
H2 | 2.3003 | -0.4252 | 1.1508 |
H3 | 2.6917 | 0.6970 | -0.1695 |
H4 | 2.7446 | -1.0656 | -0.4568 |
C5 | -1.9683 | -0.7257 | 0.1379 |
H6 | -1.9923 | -0.8564 | 1.2228 |
H7 | -1.4114 | -1.5653 | -0.2857 |
H8 | -2.9936 | -0.7807 | -0.2310 |
O9 | 0.8755 | -0.2972 | -0.3579 |
C10 | 0.1058 | 0.7039 | 0.2649 |
H11 | 0.1193 | 0.5852 | 1.3654 |
H12 | 0.5115 | 1.7096 | 0.0425 |
C13 | -1.3206 | 0.6081 | -0.2394 |
H14 | -1.8962 | 1.4405 | 0.1760 |
H15 | -1.3177 | 0.7346 | -1.3261 |
Atom - Atom Distances (Å)
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | O9 | C10 | H11 | H12 | C13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0990 | 1.0990 | 1.0860 | 4.2170 | 4.4108 | 3.8748 | 5.2502 | 1.4130 | 2.3387 | 2.6163 | 2.6163 | 3.6635 | 4.4614 | 3.9348 | |
H2 | 1.0990 | 1.7764 | 1.7866 | 4.3974 | 4.3148 | 4.1400 | 5.4827 | 2.0790 | 2.6221 | 2.4132 | 2.9975 | 4.0139 | 4.6949 | 4.5354 | |
H3 | 1.0990 | 1.7764 | 1.7866 | 4.8820 | 5.1275 | 4.6868 | 5.8744 | 2.0790 | 2.6221 | 2.9975 | 2.4132 | 4.0139 | 4.6606 | 4.1730 | |
H4 | 1.0860 | 1.7866 | 1.7866 | 4.7624 | 5.0302 | 4.1894 | 5.7496 | 2.0233 | 3.2581 | 3.5968 | 3.5968 | 4.4016 | 5.3121 | 4.5275 | |
C5 | 4.2170 | 4.3974 | 4.8820 | 4.7624 | 1.0930 | 1.0930 | 1.0910 | 2.9183 | 2.5223 | 2.7538 | 3.4770 | 1.5300 | 2.1678 | 2.1678 | |
H6 | 4.4108 | 4.3148 | 5.1275 | 5.0302 | 1.0930 | 1.7651 | 1.7669 | 3.3220 | 2.7847 | 2.5608 | 3.7745 | 2.1758 | 2.5260 | 3.0795 | |
H7 | 3.8748 | 4.1400 | 4.6868 | 4.1894 | 1.0930 | 1.7651 | 1.7669 | 2.6159 | 2.7847 | 3.1135 | 3.8119 | 2.1758 | 3.0795 | 2.5260 | |
H8 | 5.2502 | 5.4827 | 5.8744 | 5.7496 | 1.0910 | 1.7669 | 1.7669 | 3.9012 | 3.4722 | 3.7556 | 4.3084 | 2.1743 | 2.5107 | 2.5107 | |
O9 | 1.4130 | 2.0790 | 2.0790 | 2.0233 | 2.9183 | 3.3220 | 2.6159 | 3.9012 | 1.4080 | 2.0785 | 2.0785 | 2.3783 | 3.3147 | 2.6100 | |
C10 | 2.3387 | 2.6221 | 2.6221 | 3.2581 | 2.5223 | 2.7847 | 2.7847 | 3.4722 | 1.4080 | 1.1070 | 1.1070 | 1.5160 | 2.1351 | 2.1351 | |
H11 | 2.6163 | 2.4132 | 2.9975 | 3.5968 | 2.7538 | 2.5608 | 3.1135 | 3.7556 | 2.0785 | 1.1070 | 1.7800 | 2.1563 | 2.4917 | 3.0548 | |
H12 | 2.6163 | 2.9975 | 2.4132 | 3.5968 | 3.4770 | 3.7745 | 3.8119 | 4.3084 | 2.0785 | 1.1070 | 1.7800 | 2.1563 | 2.4264 | 2.4839 | |
C13 | 3.6635 | 4.0139 | 4.0139 | 4.4016 | 1.5300 | 2.1758 | 2.1758 | 2.1743 | 2.3783 | 1.5160 | 2.1563 | 2.1563 | 1.0940 | 1.0940 | |
H14 | 4.4614 | 4.6949 | 4.6606 | 5.3121 | 2.1678 | 2.5260 | 3.0795 | 2.5107 | 3.3147 | 2.1351 | 2.4917 | 2.4264 | 1.0940 | 1.7576 | |
H15 | 3.9348 | 4.5354 | 4.1730 | 4.5275 | 2.1678 | 3.0795 | 2.5260 | 2.5107 | 2.6100 | 2.1351 | 3.0548 | 2.4839 | 1.0940 | 1.7576 |
Calculated geometries for C4H10O (Methyl propyl ether).
References
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By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib | reference | DOI |
---|---|---|
1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. |
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