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	hartrees
Energy at 0K	-232.252562
Energy at 298.15K	-232.263684
HF Energy	-232.252562
Nuclear repulsion energy	188.651209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3026	24.14
2	A₁	3084	2950	5.07
3	A₁	3005	2875	82.10
4	A₁	1595	1526	1.17
5	A₁	1566	1498	6.11
6	A₁	1458	1395	5.29
7	A₁	1451	1388	6.44
8	A₁	1179	1128	12.91
9	A₁	1040	995	5.22
10	A₁	843	807	5.17
11	A₁	430	411	0.14
12	A₁	181	173	0.74
13	A₂	3167	3030	0.00
14	A₂	3032	2901	0.00
15	A₂	1544	1477	0.00
16	A₂	1317	1260	0.00
17	A₂	1173	1122	0.00
18	A₂	855	818	0.00
19	A₂	242	231	0.00
20	A₂	109	104	0.00
21	B₁	3167	3030	42.85
22	B₁	3031	2900	115.54
23	B₁	1544	1477	15.02
24	B₁	1316	1259	0.00
25	B₁	1207	1155	13.50
26	B₁	867	829	4.16
27	B₁	245	234	2.00
28	B₁	97	93	5.30
29	B₂	3163	3026	17.52
30	B₂	3083	2950	19.79
31	B₂	2998	2868	7.29
32	B₂	1577	1508	3.24
33	B₂	1562	1494	9.50
34	B₂	1451	1388	17.96
35	B₂	1383	1323	56.30
36	B₂	1149	1099	118.69
37	B₂	1095	1048	50.05
38	B₂	954	913	2.74
39	B₂	404	386	6.67

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.265
C2	0.000	1.203	-0.546
C3	0.000	-1.203	-0.546
C4	0.000	2.372	0.429
C5	0.000	-2.372	0.429
H6	0.889	1.234	-1.193
H7	-0.889	1.234	-1.193
H8	0.889	-1.234	-1.193
H9	-0.889	-1.234	-1.193
H10	0.000	3.325	-0.105
H11	0.000	-3.325	-0.105
H12	-0.886	2.314	1.065
H13	0.886	2.314	1.065
H14	0.886	-2.314	1.065
H15	-0.886	-2.314	1.065

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4506	1.4506	2.3772	2.3772	2.1076	2.1076	2.1076	2.1076	3.3458	3.3458	2.6033	2.6033	2.6033	2.6033
C2	1.4506		2.4053	1.5220	3.7047	1.1003	1.1003	2.6737	2.6737	2.1679	4.5493	2.1478	2.1478	3.9678	3.9678
C3	1.4506	2.4053		3.7047	1.5220	2.6737	2.6737	1.1003	1.1003	4.5493	2.1679	3.9678	3.9678	2.1478	2.1478
C4	2.3772	1.5220	3.7047		4.7430	2.1715	2.1715	4.0528	4.0528	1.0929	5.7217	1.0919	1.0919	4.8104	4.8104
C5	2.3772	3.7047	1.5220	4.7430		4.0528	4.0528	2.1715	2.1715	5.7217	1.0929	4.8104	4.8104	1.0919	1.0919
H6	2.1076	1.1003	2.6737	2.1715	4.0528		1.7775	2.4688	3.0422	2.5193	4.7713	3.0683	2.5030	4.2059	4.5649
H7	2.1076	1.1003	2.6737	2.1715	4.0528	1.7775		3.0422	2.4688	2.5193	4.7713	2.5030	3.0683	4.5649	4.2059
H8	2.1076	2.6737	1.1003	4.0528	2.1715	2.4688	3.0422		1.7775	4.7713	2.5193	4.5649	4.2059	2.5030	3.0683
H9	2.1076	2.6737	1.1003	4.0528	2.1715	3.0422	2.4688	1.7775		4.7713	2.5193	4.2059	4.5649	3.0683	2.5030
H10	3.3458	2.1679	4.5493	1.0929	5.7217	2.5193	2.5193	4.7713	4.7713		6.6505	1.7821	1.7821	5.8267	5.8267
H11	3.3458	4.5493	2.1679	5.7217	1.0929	4.7713	4.7713	2.5193	2.5193	6.6505		5.8267	5.8267	1.7821	1.7821
H12	2.6033	2.1478	3.9678	1.0919	4.8104	3.0683	2.5030	4.5649	4.2059	1.7821	5.8267		1.7717	4.9550	4.6274
H13	2.6033	2.1478	3.9678	1.0919	4.8104	2.5030	3.0683	4.2059	4.5649	1.7821	5.8267	1.7717		4.6274	4.9550
H14	2.6033	3.9678	2.1478	4.8104	1.0919	4.2059	4.5649	2.5030	3.0683	5.8267	1.7821	4.9550	4.6274		1.7717
H15	2.6033	3.9678	2.1478	4.8104	1.0919	4.5649	4.2059	3.0683	2.5030	5.8267	1.7821	4.6274	4.9550	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	106.180	O1	C2	H6	110.680
O1	C2	H7	110.680	O1	C3	C5	106.180
O1	C3	H8	110.680	O1	C3	H9	110.680
C2	O1	C3	112.010	C2	C4	H10	110.942
C2	C4	H12	109.406	C2	C4	H13	109.406
C3	C5	H11	110.942	C3	C5	H14	109.406
C3	C5	H15	109.406	C4	C2	H6	110.788
C4	C2	H7	110.788	C5	C3	H8	110.788
C5	C3	H9	110.788	H6	C2	H7	107.759
H8	C3	H9	107.759	H10	C4	H12	109.302
H10	C4	H13	109.302	H11	C5	H14	109.302
H11	C5	H15	109.302	H12	C4	H13	108.442
H14	C5	H15	108.442

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)

using model chemistry: B1B95/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.493
2	C	-0.156
3	C	-0.156
4	C	-0.622
5	C	-0.622
6	H	0.189
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.200
11	H	0.200
12	H	0.223
13	H	0.223
14	H	0.223
15	H	0.223

<r²>	177.249
(<r²>)^1/2	13.313

All results from a given calculation for C4H10O (Ethoxy ethane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)