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	hartrees
Energy at 0K	-233.464411
Energy at 298.15K	-233.475549
HF Energy	-233.464411
Nuclear repulsion energy	188.791903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3019	35.37
2	A₁	3078	2935	5.25
3	A₁	3005	2866	101.25
4	A₁	1576	1503	1.50
5	A₁	1545	1474	6.65
6	A₁	1469	1401	6.63
7	A₁	1449	1382	1.87
8	A₁	1189	1134	11.50
9	A₁	1077	1027	10.03
10	A₁	844	805	6.42
11	A₁	436	416	0.09
12	A₁	187	178	0.95
13	A₂	3175	3028	0.00
14	A₂	3041	2900	0.00
15	A₂	1526	1455	0.00
16	A₂	1308	1247	0.00
17	A₂	1182	1127	0.00
18	A₂	845	806	0.00
19	A₂	242	231	0.00
20	A₂	101	96	0.00
21	B₁	3175	3028	56.15
22	B₁	3038	2898	129.62
23	B₁	1526	1455	15.15
24	B₁	1313	1252	0.72
25	B₁	1213	1157	16.25
26	B₁	857	817	3.10
27	B₁	245	234	2.15
28	B₁	101	96	6.65
29	B₂	3165	3018	19.48
30	B₂	3077	2935	31.70
31	B₂	2998	2859	7.03
32	B₂	1559	1487	2.56
33	B₂	1543	1471	7.75
34	B₂	1455	1388	21.31
35	B₂	1397	1333	49.65
36	B₂	1148	1094	137.60
37	B₂	1124	1072	35.82
38	B₂	971	926	10.47
39	B₂	423	404	5.16

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.256
C2	0.000	1.208	-0.534
C3	0.000	-1.208	-0.534
C4	0.000	2.378	0.424
C5	0.000	-2.378	0.424
H6	0.887	1.229	-1.185
H7	-0.887	1.229	-1.185
H8	0.887	-1.229	-1.185
H9	-0.887	-1.229	-1.185
H10	0.000	3.326	-0.121
H11	0.000	-3.326	-0.121
H12	-0.885	2.343	1.064
H13	0.885	2.343	1.064
H14	0.885	-2.343	1.064
H15	-0.885	-2.343	1.064

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4437	1.4437	2.3844	2.3844	2.0914	2.0914	2.0914	2.0914	3.3477	3.3477	2.6316	2.6316	2.6316	2.6316
C2	1.4437		2.4169	1.5124	3.7128	1.1007	1.1007	2.6745	2.6745	2.1578	4.5536	2.1502	2.1502	3.9937	3.9937
C3	1.4437	2.4169		3.7128	1.5124	2.6745	2.6745	1.1007	1.1007	4.5536	2.1578	3.9937	3.9937	2.1502	2.1502
C4	2.3844	1.5124	3.7128		4.7570	2.1674	2.1674	4.0487	4.0487	1.0935	5.7309	1.0922	1.0922	4.8461	4.8461
C5	2.3844	3.7128	1.5124	4.7570		4.0487	4.0487	2.1674	2.1674	5.7309	1.0935	4.8461	4.8461	1.0922	1.0922
H6	2.0914	1.1007	2.6745	2.1674	4.0487		1.7748	2.4584	3.0321	2.5135	4.7616	3.0721	2.5095	4.2211	4.5780
H7	2.0914	1.1007	2.6745	2.1674	4.0487	1.7748		3.0321	2.4584	2.5135	4.7616	2.5095	3.0721	4.5780	4.2211
H8	2.0914	2.6745	1.1007	4.0487	2.1674	2.4584	3.0321		1.7748	4.7616	2.5135	4.5780	4.2211	2.5095	3.0721
H9	2.0914	2.6745	1.1007	4.0487	2.1674	3.0321	2.4584	1.7748		4.7616	2.5135	4.2211	4.5780	3.0721	2.5095
H10	3.3477	2.1578	4.5536	1.0935	5.7309	2.5135	2.5135	4.7616	4.7616		6.6528	1.7758	1.7758	5.8591	5.8591
H11	3.3477	4.5536	2.1578	5.7309	1.0935	4.7616	4.7616	2.5135	2.5135	6.6528		5.8591	5.8591	1.7758	1.7758
H12	2.6316	2.1502	3.9937	1.0922	4.8461	3.0721	2.5095	4.5780	4.2211	1.7758	5.8591		1.7692	5.0089	4.6861
H13	2.6316	2.1502	3.9937	1.0922	4.8461	2.5095	3.0721	4.2211	4.5780	1.7758	5.8591	1.7692		4.6861	5.0089
H14	2.6316	3.9937	2.1502	4.8461	1.0922	4.2211	4.5780	2.5095	3.0721	5.8591	1.7758	5.0089	4.6861		1.7692
H15	2.6316	3.9937	2.1502	4.8461	1.0922	4.5780	4.2211	3.0721	2.5095	5.8591	1.7758	4.6861	5.0089	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	107.511	O1	C2	H6	109.831
O1	C2	H7	109.831	O1	C3	C5	107.511
O1	C3	H8	109.831	O1	C3	H9	109.831
C2	O1	C3	113.660	C2	C4	H10	110.776
C2	C4	H12	110.243	C2	C4	H13	110.243
C3	C5	H11	110.776	C3	C5	H14	110.243
C3	C5	H15	110.243	C4	C2	H6	111.106
C4	C2	H7	111.106	C5	C3	H8	111.106
C5	C3	H9	111.106	H6	C2	H7	107.463
H8	C3	H9	107.463	H10	C4	H12	108.672
H10	C4	H13	108.672	H11	C5	H14	108.672
H11	C5	H15	108.672	H12	C4	H13	108.168
H14	C5	H15	108.168

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

using model chemistry: B1B95/6-31G

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	-0.534
2	C	-0.040
3	C	-0.040
4	C	-0.461
5	C	-0.461
6	H	0.138
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.148
11	H	0.148
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.172

<r²>	177.964
(<r²>)^1/2	13.340

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

using model chemistry: B1B95/6-31G

States and conformations

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