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	hartrees
Energy at 0K	-233.602934
Energy at 298.15K	-233.614010
HF Energy	-233.602934
Nuclear repulsion energy	189.164175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	3012	44.13
2	A₁	2982	2943	9.11
3	A₁	2894	2856	129.82
4	A₁	1501	1481	2.06
5	A₁	1472	1453	2.87
6	A₁	1412	1393	6.50
7	A₁	1374	1356	0.29
8	A₁	1147	1132	17.70
9	A₁	1026	1012	12.48
10	A₁	833	822	8.25
11	A₁	431	425	0.01
12	A₁	190	187	0.77
13	A₂	3056	3016	0.00
14	A₂	2910	2872	0.00
15	A₂	1456	1437	0.00
16	A₂	1265	1248	0.00
17	A₂	1140	1126	0.00
18	A₂	802	791	0.00
19	A₂	237	234	0.00
20	A₂	94	93	0.00
21	B₁	3056	3017	67.01
22	B₁	2906	2868	132.51
23	B₁	1456	1437	11.74
24	B₁	1273	1256	3.99
25	B₁	1169	1154	9.79
26	B₁	813	803	0.67
27	B₁	240	237	1.16
28	B₁	102	101	4.07
29	B₂	3051	3012	17.88
30	B₂	2981	2942	39.41
31	B₂	2880	2843	13.91
32	B₂	1484	1465	1.18
33	B₂	1469	1450	3.66
34	B₂	1380	1362	18.51
35	B₂	1348	1331	32.94
36	B₂	1105	1091	195.09
37	B₂	1067	1053	36.55
38	B₂	920	908	7.53
39	B₂	428	422	2.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.270
C2	0.000	1.184	-0.517
C3	0.000	-1.184	-0.517
C4	0.000	2.389	0.408
C5	0.000	-2.389	0.408
H6	0.888	1.197	-1.173
H7	-0.888	1.197	-1.173
H8	0.888	-1.197	-1.173
H9	-0.888	-1.197	-1.173
H10	0.000	3.315	-0.177
H11	0.000	-3.315	-0.177
H12	-0.887	2.385	1.049
H13	0.887	2.385	1.049
H14	0.887	-2.385	1.049
H15	-0.887	-2.385	1.049

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4216	1.4216	2.3932	2.3932	2.0740	2.0740	2.0740	2.0740	3.3448	3.3448	2.6609	2.6609	2.6609	2.6609
C2	1.4216		2.3688	1.5187	3.6913	1.1044	1.1044	2.6248	2.6248	2.1572	4.5119	2.1627	2.1627	3.9969	3.9969
C3	1.4216	2.3688		3.6913	1.5187	2.6248	2.6248	1.1044	1.1044	4.5119	2.1572	3.9969	3.9969	2.1627	2.1627
C4	2.3932	1.5187	3.6913		4.7785	2.1702	2.1702	4.0183	4.0183	1.0951	5.7339	1.0942	1.0942	4.8977	4.8977
C5	2.3932	3.6913	1.5187	4.7785		4.0183	4.0183	2.1702	2.1702	5.7339	1.0951	4.8977	4.8977	1.0942	1.0942
H6	2.0740	1.1044	2.6248	2.1702	4.0183		1.7767	2.3935	2.9809	2.5031	4.7046	3.0817	2.5189	4.2144	4.5731
H7	2.0740	1.1044	2.6248	2.1702	4.0183	1.7767		2.9809	2.3935	2.5031	4.7046	2.5189	3.0817	4.5731	4.2144
H8	2.0740	2.6248	1.1044	4.0183	2.1702	2.3935	2.9809		1.7767	4.7046	2.5031	4.5731	4.2144	2.5189	3.0817
H9	2.0740	2.6248	1.1044	4.0183	2.1702	2.9809	2.3935	1.7767		4.7046	2.5031	4.2144	4.5731	3.0817	2.5189
H10	3.3448	2.1572	4.5119	1.0951	5.7339	2.5031	2.5031	4.7046	4.7046		6.6295	1.7762	1.7762	5.8969	5.8969
H11	3.3448	4.5119	2.1572	5.7339	1.0951	4.7046	4.7046	2.5031	2.5031	6.6295		5.8969	5.8969	1.7762	1.7762
H12	2.6609	2.1627	3.9969	1.0942	4.8977	3.0817	2.5189	4.5731	4.2144	1.7762	5.8969		1.7741	5.0887	4.7694
H13	2.6609	2.1627	3.9969	1.0942	4.8977	2.5189	3.0817	4.2144	4.5731	1.7762	5.8969	1.7741		4.7694	5.0887
H14	2.6609	3.9969	2.1627	4.8977	1.0942	4.2144	4.5731	2.5189	3.0817	5.8969	1.7762	5.0887	4.7694		1.7741
H15	2.6609	3.9969	2.1627	4.8977	1.0942	4.5731	4.2144	3.0817	2.5189	5.8969	1.7762	4.7694	5.0887	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.123	O1	C2	H6	108.695
O1	C2	H7	108.695	O1	C3	C5	108.123
O1	C3	H8	108.695	O1	C3	H9	108.695
C2	O1	C3	109.278	C2	C4	H10	109.250
C2	C4	H12	109.785	C2	C4	H13	109.785
C3	C5	H11	109.250	C3	C5	H14	109.785
C3	C5	H15	109.785	C4	C2	H6	110.717
C4	C2	H7	110.717	C5	C3	H8	110.717
C5	C3	H9	110.717	H6	C2	H7	109.828
H8	C3	H9	109.828	H10	C4	H12	109.558
H10	C4	H13	109.558	H11	C5	H14	109.558
H11	C5	H15	109.558	H12	C4	H13	108.892
H14	C5	H15	108.892

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.584
2	C	0.143
3	C	0.143
4	C	-0.407
5	C	-0.407
6	H	0.103
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.114
11	H	0.114
12	H	0.118
13	H	0.118
14	H	0.118
15	H	0.118

<r²>	178.318
(<r²>)^1/2	13.354

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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