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	hartrees
Energy at 0K	-233.442915
Energy at 298.15K	-233.435013
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3005	40.78
2	A₁	3059	2938	7.50
3	A₁	2975	2857	109.41
4	A₁	1570	1508	0.25
5	A₁	1532	1471	3.50
6	A₁	1475	1416	6.02
7	A₁	1429	1372	0.14
8	A₁	1192	1145	20.75
9	A₁	1061	1019	10.56
10	A₁	867	832	7.55
11	A₁	442	424	0.06
12	A₁	194	186	0.68
13	A₂	3135	3010	0.00
14	A₂	2992	2873	0.00
15	A₂	1515	1455	0.00
16	A₂	1307	1255	0.00
17	A₂	1185	1138	0.00
18	A₂	828	795	0.00
19	A₂	255	245	0.00
20	A₂	104	100	0.00
21	B₁	3135	3010	62.44
22	B₁	2991	2872	142.05
23	B₁	1515	1455	9.07
24	B₁	1313	1261	2.85
25	B₁	1218	1170	12.41
26	B₁	839	806	0.73
27	B₁	259	249	1.59
28	B₁	107	102	4.06
29	B₂	3129	3005	20.33
30	B₂	3059	2937	29.89
31	B₂	2962	2844	10.40
32	B₂	1549	1488	3.97
33	B₂	1529	1469	2.94
34	B₂	1441	1384	30.91
35	B₂	1401	1345	59.87
36	B₂	1173	1127	201.22
37	B₂	1107	1063	9.89
38	B₂	953	916	5.08
39	B₂	434	417	2.79

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.257
C2	0.000	1.183	-0.522
C3	0.000	-1.183	-0.522
C4	0.000	2.379	0.416
C5	0.000	-2.379	0.416
H6	0.887	1.206	-1.179
H7	-0.887	1.206	-1.179
H8	0.887	-1.206	-1.179
H9	-0.887	-1.206	-1.179
H10	0.000	3.314	-0.154
H11	0.000	-3.314	-0.154
H12	-0.887	2.363	1.058
H13	0.887	2.363	1.058
H14	0.887	-2.363	1.058
H15	-0.887	-2.363	1.058

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4162	1.4162	2.3842	2.3842	2.0747	2.0747	2.0747	2.0747	3.3397	3.3397	2.6477	2.6477	2.6477	2.6477
C2	1.4162		2.3653	1.5202	3.6830	1.1042	1.1042	2.6313	2.6313	2.1630	4.5118	2.1622	2.1622	3.9815	3.9815
C3	1.4162	2.3653		3.6830	1.5202	2.6313	2.6313	1.1042	1.1042	4.5118	2.1630	3.9815	3.9815	2.1622	2.1622
C4	2.3842	1.5202	3.6830		4.7578	2.1697	2.1697	4.0227	4.0227	1.0956	5.7216	1.0949	1.0949	4.8664	4.8664
C5	2.3842	3.6830	1.5202	4.7578		4.0227	4.0227	2.1697	2.1697	5.7216	1.0956	4.8664	4.8664	1.0949	1.0949
H6	2.0747	1.1042	2.6313	2.1697	4.0227		1.7741	2.4118	2.9940	2.5063	4.7189	3.0805	2.5185	4.2119	4.5702
H7	2.0747	1.1042	2.6313	2.1697	4.0227	1.7741		2.9940	2.4118	2.5063	4.7189	2.5185	3.0805	4.5702	4.2119
H8	2.0747	2.6313	1.1042	4.0227	2.1697	2.4118	2.9940		1.7741	4.7189	2.5063	4.5702	4.2119	2.5185	3.0805
H9	2.0747	2.6313	1.1042	4.0227	2.1697	2.9940	2.4118	1.7741		4.7189	2.5063	4.2119	4.5702	3.0805	2.5185
H10	3.3397	2.1630	4.5118	1.0956	5.7216	2.5063	2.5063	4.7189	4.7189		6.6284	1.7781	1.7781	5.8724	5.8724
H11	3.3397	4.5118	2.1630	5.7216	1.0956	4.7189	4.7189	2.5063	2.5063	6.6284		5.8724	5.8724	1.7781	1.7781
H12	2.6477	2.1622	3.9815	1.0949	4.8664	3.0805	2.5185	4.5702	4.2119	1.7781	5.8724		1.7737	5.0474	4.7255
H13	2.6477	2.1622	3.9815	1.0949	4.8664	2.5185	3.0805	4.2119	4.5702	1.7781	5.8724	1.7737		4.7255	5.0474
H14	2.6477	3.9815	2.1622	4.8664	1.0949	4.2119	4.5702	2.5185	3.0805	5.8724	1.7781	5.0474	4.7255		1.7737
H15	2.6477	3.9815	2.1622	4.8664	1.0949	4.5702	4.2119	3.0805	2.5185	5.8724	1.7781	4.7255	5.0474	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.522	O1	C2	H6	110.184
O1	C2	H7	110.184	O1	C3	C5	108.522
O1	C3	H8	110.184	O1	C3	H9	110.184
C2	O1	C3	113.245	C2	C4	H10	110.512
C2	C4	H12	110.497	C2	C4	H13	110.497
C3	C5	H11	110.512	C3	C5	H14	110.497
C3	C5	H15	110.497	C4	C2	H6	110.529
C4	C2	H7	110.529	C5	C3	H8	110.529
C5	C3	H9	110.529	H6	C2	H7	106.895
H8	C3	H9	106.895	H10	C4	H12	108.536
H10	C4	H13	108.536	H11	C5	H14	108.536
H11	C5	H15	108.536	H12	C4	H13	108.192
H14	C5	H15	108.192

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

using model chemistry: G3B3

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	CHELPG	ESP
1	O	-0.467	-0.461	-0.424
2	C	-0.001	0.370	0.325
3	C	-0.001	0.370	0.325
4	C	-0.453	-0.232	-0.297
5	C	-0.453	-0.232	-0.297
6	H	0.116	-0.045	-0.029
7	H	0.116	-0.045	-0.030
8	H	0.116	-0.045	-0.029
9	H	0.116	-0.045	-0.030
10	H	0.141	0.046	0.069
11	H	0.141	0.046	0.069
12	H	0.157	0.068	0.087
13	H	0.157	0.068	0.086
14	H	0.157	0.068	0.086
15	H	0.157	0.068	0.087

	x	y	z	Total
	0.000	0.000	-1.025	1.025
CHELPG	0.000	0.000	-1.020	1.020
AIM
ESP	0.008	0.000	-1.015	1.015

<r²>	177.134
(<r²>)^1/2	13.309

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

using model chemistry: G3B3

States and conformations

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