Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Other names |
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1,1'-Oxybisethane; 3-Oxapentane; Aether; Anaesthetic ether; Anesthesia ether; Anesthetic ether; Diaethylaether; Diethyl ether; Diethyl oxide; Dwuetylowy eter; Etere etilico; Ethane, 1,1'-oxybis-; Ether ethylique; Ether, ethyl; Ethoxyethane; Ethyl ether; Ethyl ether, tech.; Ethyl oxide; Oxyde d'ethyle; Pronarcol; Solvent ether; ether; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 | RTZKZFJDLAIYFH-UHFFFAOYSA-N | CCOCC | Ethoxyethane |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -250.80 | kJ mol-1 | TRC | ||
Hfg(0K) | -223.40 | kJ mol-1 | TRC | ||
Entropy (298.15K) | 342.67 | J K-1 mol-1 | TRC | ||
Integrated Heat Capacity (0 to 298.15K) | 23.46 | kJ mol-1 | TRC | ||
Heat Capacity (298.15K) | 119.46 | J K-1 mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 2953 | 1968Wie/Lai:1055 | from fit | |||||
2 | A1 | 2872 | |||||||
3 | A1 | 2862 | |||||||
4 | A1 | 1492 | |||||||
5 | A1 | 1454 | |||||||
6 | A1 | 1419 | |||||||
7 | A1 | 1371 | |||||||
8 | A1 | 1144 | |||||||
9 | A1 | 1078 | |||||||
10 | A1 | 848 | |||||||
11 | A1 | 443 | |||||||
12 | A1 | 240 | |||||||
13 | A2 | 2980 | |||||||
14 | A2 | 2935 | |||||||
15 | A2 | 1453 | |||||||
16 | A2 | 1276 | |||||||
17 | A2 | 1135 | |||||||
18 | A2 | 794 | |||||||
19 | A2 | 230 | |||||||
20 | A2 | 137 | |||||||
21 | B1 | 2981 | B1 and B2 switched | ||||||
22 | B1 | 2936 | |||||||
23 | B1 | 1453 | |||||||
24 | B1 | 1278 | |||||||
25 | B1 | 1170 | |||||||
26 | B1 | 823 | |||||||
27 | B1 | 245 | |||||||
28 | B1 | 126 | |||||||
29 | B2 | 2953 | B1 and B2 switched | ||||||
30 | B2 | 2872 | |||||||
31 | B2 | 2860 | |||||||
32 | B2 | 1481 | |||||||
33 | B2 | 1454 | |||||||
34 | B2 | 1381 | |||||||
35 | B2 | 1354 | |||||||
36 | B2 | 1130 | |||||||
37 | B2 | 1047 | |||||||
38 | B2 | 923 | |||||||
39 | B2 | 441 |
A | B | C | reference | comment |
---|
Product of moments of inertia | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCC | 1.517 | 2 | 4 | 1998Kuc | rs | |||
rCO | 1.411 | 1 | 2 | 1998Kuc | rs | |||
rCH | 1.092 | 4 | 10 | 1998Kuc | rs, end carbon | |||
rCH | 1.090 | 4 | 12 | 1998Kuc | rs, end carbon, out of plane | |||
rCH | 1.100 | 2 | 6 | 1998Kuc | rs, interior carbon | |||
aCCO | 108.4 | 1 | 2 | 4 | 1998Kuc | |||
aCOC | 112.1 | 2 | 1 | 3 | 1998Kuc | |||
aHCC | 110.2 | 2 | 4 | 10 | 1998Kuc | interior C - end C - in plane H | ||
aHCC | 110.2 | 2 | 4 | 12 | 1998Kuc | interior C - end C - out plane H | ||
aHCH | 108.9 | 10 | 4 | 12 | 1998Kuc | out H - end C - in H | ||
aHCH | 108.2 | 12 | 4 | 13 | 1998Kuc | out H - end C - out H | ||
aHCC | 110.4 | 4 | 2 | 6 | 1998Kuc | end C - interior C - H | ||
aHCO | 110 | 1 | 2 | 6 | 1998Kuc | |||
aHCH | 107.6 | 6 | 2 | 7 | 1998Kuc | interior C | ||
dCCOC | 180 | 3 | 1 | 2 | 4 | 1998Kuc | from symmetry | |
dHCOX | 120.8 | 255 | 1 | 2 | 6 | from symmetry, X is on C2V axis | ||
dHCCH | 120.21 | 10 | 4 | 2 | 12 | from symmetry, end CH3, ip H to op Hs |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.0000 | 0.0000 | 0.2696 |
C2 | 0.0000 | 1.1705 | -0.5184 |
C3 | 0.0000 | -1.1705 | -0.5184 |
C4 | 0.0000 | 2.3716 | 0.4082 |
C5 | 0.0000 | -2.3716 | 0.4082 |
H6 | -0.8879 | 1.1870 | -1.1676 |
H7 | 0.8879 | 1.1870 | -1.1676 |
H8 | 0.8879 | -1.1870 | -1.1676 |
H9 | -0.8879 | -1.1870 | -1.1676 |
H10 | 0.0000 | 3.2961 | -0.1729 |
H11 | 0.0000 | -3.2961 | -0.1729 |
H12 | 0.8840 | 2.3552 | 1.0456 |
H13 | -0.8840 | 2.3552 | 1.0456 |
H14 | -0.8840 | -2.3552 | 1.0456 |
H15 | 0.8840 | -2.3552 | 1.0456 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4110 | 1.4110 | 2.3756 | 2.3756 | 2.0646 | 2.0646 | 2.0646 | 2.0646 | 3.3257 | 3.3257 | 2.6326 | 2.6326 | 2.6326 | 2.6326 | |
C2 | 1.4110 | 2.3409 | 1.5170 | 3.6612 | 1.1000 | 1.1000 | 2.6014 | 2.6014 | 2.1535 | 4.4799 | 2.1520 | 2.1520 | 3.9570 | 3.9570 | |
C3 | 1.4110 | 2.3409 | 3.6612 | 1.5170 | 2.6014 | 2.6014 | 1.1000 | 1.1000 | 4.4799 | 2.1535 | 3.9570 | 3.9570 | 2.1520 | 2.1520 | |
C4 | 2.3756 | 1.5170 | 3.6612 | 4.7431 | 2.1621 | 2.1621 | 3.9918 | 3.9918 | 1.0920 | 5.6974 | 1.0900 | 1.0900 | 4.8507 | 4.8507 | |
C5 | 2.3756 | 3.6612 | 1.5170 | 4.7431 | 3.9918 | 3.9918 | 2.1621 | 2.1621 | 5.6974 | 1.0920 | 4.8507 | 4.8507 | 1.0900 | 1.0900 | |
H6 | 2.0646 | 1.1000 | 2.6014 | 2.1621 | 3.9918 | 1.7758 | 2.9646 | 2.3740 | 2.4952 | 4.6772 | 3.0664 | 2.5026 | 4.1767 | 4.5370 | |
H7 | 2.0646 | 1.1000 | 2.6014 | 2.1621 | 3.9918 | 1.7758 | 2.3740 | 2.9646 | 2.4952 | 4.6772 | 2.5026 | 3.0664 | 4.5370 | 4.1767 | |
H8 | 2.0646 | 2.6014 | 1.1000 | 3.9918 | 2.1621 | 2.9646 | 2.3740 | 1.7758 | 4.6772 | 2.4952 | 4.1767 | 4.5370 | 3.0664 | 2.5026 | |
H9 | 2.0646 | 2.6014 | 1.1000 | 3.9918 | 2.1621 | 2.3740 | 2.9646 | 1.7758 | 4.6772 | 2.4952 | 4.5370 | 4.1767 | 2.5026 | 3.0664 | |
H10 | 3.3257 | 2.1535 | 4.4799 | 1.0920 | 5.6974 | 2.4952 | 2.4952 | 4.6772 | 4.6772 | 6.5922 | 1.7753 | 1.7753 | 5.8483 | 5.8483 | |
H11 | 3.3257 | 4.4799 | 2.1535 | 5.6974 | 1.0920 | 4.6772 | 4.6772 | 2.4952 | 2.4952 | 6.5922 | 5.8483 | 5.8483 | 1.7753 | 1.7753 | |
H12 | 2.6326 | 2.1520 | 3.9570 | 1.0900 | 4.8507 | 3.0664 | 2.5026 | 4.1767 | 4.5370 | 1.7753 | 5.8483 | 1.7681 | 5.0312 | 4.7103 | |
H13 | 2.6326 | 2.1520 | 3.9570 | 1.0900 | 4.8507 | 2.5026 | 3.0664 | 4.5370 | 4.1767 | 1.7753 | 5.8483 | 1.7681 | 4.7103 | 5.0312 | |
H14 | 2.6326 | 3.9570 | 2.1520 | 4.8507 | 1.0900 | 4.1767 | 4.5370 | 3.0664 | 2.5026 | 5.8483 | 1.7753 | 5.0312 | 4.7103 | 1.7681 | |
H15 | 2.6326 | 3.9570 | 2.1520 | 4.8507 | 1.0900 | 4.5370 | 4.1767 | 2.5026 | 3.0664 | 5.8483 | 1.7753 | 4.7103 | 5.0312 | 1.7681 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C4 | 108.400 | O1 | C2 | H6 | 110.000 | |
O1 | C2 | H7 | 110.000 | O1 | C3 | C5 | 108.400 | |
O1 | C3 | H8 | 110.000 | O1 | C3 | H9 | 110.000 | |
C2 | O1 | C3 | 112.100 | C2 | C4 | H10 | 110.200 | |
C2 | C4 | H12 | 110.200 | C2 | C4 | H13 | 110.200 | |
C3 | C5 | H11 | 110.200 | C3 | C5 | H14 | 110.200 | |
C3 | C5 | H15 | 110.200 | C4 | C2 | H6 | 110.400 | |
C4 | C2 | H7 | 110.400 | C5 | C3 | H8 | 110.400 | |
C5 | C3 | H9 | 110.400 | H6 | C2 | H7 | 107.642 | |
H8 | C3 | H9 | 107.642 | H10 | C4 | H12 | 108.900 | |
H10 | C4 | H13 | 108.900 | H11 | C5 | H14 | 108.900 | |
H11 | C5 | H15 | 108.900 | H12 | C4 | H13 | 108.398 | |
H14 | C5 | H15 | 108.398 |
Bond descriptions
Bond Type | Count |
---|---|
H-C | 10 |
C-C | 2 |
C-O | 2 |
Atom 1 | Atom 2 |
---|---|
O1 | C2 |
O1 | C3 |
C2 | C4 |
C2 | H6 |
C2 | H7 |
C3 | C5 |
C3 | H8 |
C3 | H9 |
C4 | H10 |
C4 | H12 |
C4 | H13 |
C5 | H11 |
C5 | H14 |
C5 | H15 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
9.510 | 0.030 | 9.610 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C2v | True | 1.150 | NSRDS-NBS10 | DT | C2v | 1 | 2 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 |
alpha | unc. | Reference |
---|---|---|
8.730 | 1998Gus/Rui:163 |
squib | reference | DOI |
---|---|---|
1968Wie/Lai:1055 | H Wieser, WG Laidlaw, PJ Krueger, H Fuhrer "Vibrational spectra and a valence force field for conformers of diethyl ether and deuterated analogues" Spectrochimica Acta A 24, 1055-1089, 1968 | 10.1016/0584-8539(68)80128-X |
1998Gus/Rui:163 | M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 | 10.1016/S0022-2860(97)00292-5 |
1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
NSRDS-NBS10 | R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 | 10.6028/NBS.NSRDS.10 |
TRC | Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994 | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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