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	hartrees
Energy at 0K	-233.669367
Energy at 298.15K	-233.680523
HF Energy	-233.669367
Nuclear repulsion energy	189.234772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	3023	34.77
2	A₁	3039	2947	8.69
3	A₁	2951	2863	114.32
4	A₁	1513	1468	0.87
5	A₁	1476	1431	3.56
6	A₁	1440	1397	5.36
7	A₁	1384	1343	0.07
8	A₁	1173	1138	20.28
9	A₁	1060	1028	12.26
10	A₁	858	832	8.01
11	A₁	440	426	0.08
12	A₁	192	186	0.49
13	A₂	3118	3024	0.00
14	A₂	2970	2881	0.00
15	A₂	1453	1409	0.00
16	A₂	1280	1241	0.00
17	A₂	1157	1122	0.00
18	A₂	816	792	0.00
19	A₂	252	244	0.00
20	A₂	101	98	0.00
21	B₁	3118	3025	55.91
22	B₁	2967	2878	145.88
23	B₁	1453	1409	10.64
24	B₁	1284	1246	3.64
25	B₁	1189	1153	12.96
26	B₁	827	802	0.74
27	B₁	257	250	1.64
28	B₁	105	102	3.43
29	B₂	3117	3023	19.04
30	B₂	3038	2947	30.36
31	B₂	2937	2849	10.67
32	B₂	1491	1447	3.31
33	B₂	1472	1428	0.90
34	B₂	1398	1356	38.01
35	B₂	1363	1323	47.69
36	B₂	1165	1130	221.08
37	B₂	1092	1059	2.95
38	B₂	949	921	6.20
39	B₂	430	417	2.78

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.257
C2	0.000	1.183	-0.521
C3	0.000	-1.183	-0.521
C4	0.000	2.377	0.416
C5	0.000	-2.377	0.416
H6	0.892	1.206	-1.184
H7	-0.892	1.206	-1.184
H8	0.892	-1.206	-1.184
H9	-0.892	-1.206	-1.184
H10	0.000	3.319	-0.155
H11	0.000	-3.319	-0.155
H12	-0.892	2.361	1.063
H13	0.892	2.361	1.063
H14	0.892	-2.361	1.063
H15	-0.892	-2.361	1.063

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4154	1.4154	2.3825	2.3825	2.0797	2.0797	2.0797	2.0797	3.3443	3.3443	2.6490	2.6490	2.6490	2.6490
C2	1.4154		2.3652	1.5185	3.6811	1.1113	1.1113	2.6345	2.6345	2.1672	4.5162	2.1661	2.1661	3.9822	3.9822
C3	1.4154	2.3652		3.6811	1.5185	2.6345	2.6345	1.1113	1.1113	4.5162	2.1672	3.9822	3.9822	2.1661	2.1661
C4	2.3825	1.5185	3.6811		4.7543	2.1743	2.1743	4.0244	4.0244	1.1016	5.7246	1.1015	1.1015	4.8640	4.8640
C5	2.3825	3.6811	1.5185	4.7543		4.0244	4.0244	2.1743	2.1743	5.7246	1.1016	4.8640	4.8640	1.1015	1.1015
H6	2.0797	1.1113	2.6345	2.1743	4.0244		1.7832	2.4123	2.9998	2.5132	4.7252	3.0922	2.5262	4.2155	4.5771
H7	2.0797	1.1113	2.6345	2.1743	4.0244	1.7832		2.9998	2.4123	2.5132	4.7252	2.5262	3.0922	4.5771	4.2155
H8	2.0797	2.6345	1.1113	4.0244	2.1743	2.4123	2.9998		1.7832	4.7252	2.5132	4.5771	4.2155	2.5262	3.0922
H9	2.0797	2.6345	1.1113	4.0244	2.1743	2.9998	2.4123	1.7832		4.7252	2.5132	4.2155	4.5771	3.0922	2.5262
H10	3.3443	2.1672	4.5162	1.1016	5.7246	2.5132	2.5132	4.7252	4.7252		6.6376	1.7882	1.7882	5.8766	5.8766
H11	3.3443	4.5162	2.1672	5.7246	1.1016	4.7252	4.7252	2.5132	2.5132	6.6376		5.8766	5.8766	1.7882	1.7882
H12	2.6490	2.1661	3.9822	1.1015	4.8640	3.0922	2.5262	4.5771	4.2155	1.7882	5.8766		1.7830	5.0465	4.7210
H13	2.6490	2.1661	3.9822	1.1015	4.8640	2.5262	3.0922	4.2155	4.5771	1.7882	5.8766	1.7830		4.7210	5.0465
H14	2.6490	3.9822	2.1661	4.8640	1.1015	4.2155	4.5771	2.5262	3.0922	5.8766	1.7882	5.0465	4.7210		1.7830
H15	2.6490	3.9822	2.1661	4.8640	1.1015	4.5771	4.2155	3.0922	2.5262	5.8766	1.7882	4.7210	5.0465	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.548	O1	C2	H6	110.210
O1	C2	H7	110.210	O1	C3	C5	108.548
O1	C3	H8	110.210	O1	C3	H9	110.210
C2	O1	C3	113.343	C2	C4	H10	110.609
C2	C4	H12	110.523	C2	C4	H13	110.523
C3	C5	H11	110.609	C3	C5	H14	110.523
C3	C5	H15	110.523	C4	C2	H6	110.586
C4	C2	H7	110.586	C5	C3	H8	110.586
C5	C3	H9	110.586	H6	C2	H7	106.702
H8	C3	H9	106.702	H10	C4	H12	108.520
H10	C4	H13	108.520	H11	C5	H14	108.520
H11	C5	H15	108.520	H12	C4	H13	108.067
H14	C5	H15	108.067

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.324
2	C	0.117
3	C	0.117
4	C	-0.018
5	C	-0.018
6	H	-0.004
7	H	-0.004
8	H	-0.004
9	H	-0.004
10	H	0.015
11	H	0.015
12	H	0.028
13	H	0.028
14	H	0.028
15	H	0.028

<r²>	177.446
(<r²>)^1/2	13.321

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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