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	hartrees
Energy at 0K	-194.379507
Energy at 298.15K	-194.388382
HF Energy	-194.379507
Nuclear repulsion energy	132.919401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3020	33.03
2	A'	3110	3008	32.15
3	A'	3035	2935	22.22
4	A'	2968	2871	102.26
5	A'	2953	2856	41.24
6	A'	1512	1463	1.37
7	A'	1492	1443	0.92
8	A'	1487	1439	6.51
9	A'	1455	1408	0.26
10	A'	1410	1364	23.70
11	A'	1376	1331	6.45
12	A'	1220	1180	28.23
13	A'	1136	1099	153.46
14	A'	1103	1067	7.03
15	A'	1027	993	18.53
16	A'	854	826	12.81
17	A'	453	438	0.54
18	A'	278	269	2.42
19	A"	3117	3015	35.91
20	A"	3016	2917	64.20
21	A"	2983	2886	75.50
22	A"	1475	1427	9.66
23	A"	1473	1425	0.72
24	A"	1282	1240	1.57
25	A"	1180	1142	9.02
26	A"	1149	1111	0.03
27	A"	809	782	0.23
28	A"	250	241	1.59
29	A"	199	193	1.17
30	A"	112	109	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.324	1.246	0.000
O2	0.007	0.718	0.000
C3	0.000	-0.708	0.000
C4	-1.442	-1.183	0.000
H5	1.231	2.338	0.000
H6	1.883	0.926	0.898
H7	1.883	0.926	-0.898
H8	0.537	-1.080	-0.893
H9	0.537	-1.080	0.893
H10	-1.475	-2.281	0.000
H11	-1.969	-0.817	0.892
H12	-1.969	-0.817	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4191	2.3603	3.6813	1.0960	1.1053	1.1053	2.6132	2.6132	4.5034	3.9867	3.9867
O2	1.4191		1.4262	2.3903	2.0306	2.0907	2.0907	2.0772	2.0772	3.3459	2.6560	2.6560
C3	2.3603	1.4262		1.5186	3.2855	2.6501	2.6501	1.1067	1.1067	2.1571	2.1642	2.1642
C4	3.6813	2.3903	1.5186		4.4210	4.0390	4.0390	2.1742	2.1742	1.0993	1.0982	1.0982
H5	1.0960	2.0306	3.2855	4.4210		1.7959	1.7959	3.6008	3.6008	5.3541	4.5814	4.5814
H6	1.1053	2.0907	2.6501	4.0390	1.7959		1.7963	3.0077	2.4162	4.7303	4.2281	4.5913
H7	1.1053	2.0907	2.6501	4.0390	1.7959	1.7963		2.4162	3.0077	4.7303	4.5913	4.2281
H8	2.6132	2.0772	1.1067	2.1742	3.6008	3.0077	2.4162		1.7859	2.5081	3.0880	2.5201
H9	2.6132	2.0772	1.1067	2.1742	3.6008	2.4162	3.0077	1.7859		2.5081	2.5201	3.0880
H10	4.5034	3.3459	2.1571	1.0993	5.3541	4.7303	4.7303	2.5081	2.5081		1.7844	1.7844
H11	3.9867	2.6560	2.1642	1.0982	4.5814	4.2281	4.5913	3.0880	2.5201	1.7844		1.7832
H12	3.9867	2.6560	2.1642	1.0982	4.5814	4.5913	4.2281	2.5201	3.0880	1.7844	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.098	O2	C1	H5	106.978
O2	C1	H6	111.221	O2	C1	H7	111.221
O2	C3	C4	108.484	O2	C3	H8	109.535
O2	C3	H9	109.535	C3	C4	H10	109.934
C3	C4	H11	110.561	C3	C4	H12	110.561
C4	C3	H8	110.848	C4	C3	H9	110.848
H5	C1	H6	109.340	H5	C1	H7	109.340
H6	C1	H7	108.702	H8	C3	H9	107.575
H10	C4	H11	108.586	H10	C4	H12	108.586
H11	C4	H12	108.557

All results from a given calculation for CH₃OC₂H₅ (Ethane, methoxy-)

using model chemistry: TPSSh/aug-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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Number	Element	Mulliken
1	C	0.747
2	O	-0.585
3	C	0.803
4	C	0.351
5	H	-0.313
6	H	-0.095
7	H	-0.095
8	H	-0.245
9	H	-0.245
10	H	-0.095
11	H	-0.114
12	H	-0.114

	x	y	z	Total
	0.905	-0.743	0.000	1.171
CHELPG
AIM
ESP

	x	y	z
x	7.516	0.885	0.000
y	0.885	7.369	0.000
z	0.000	0.000	6.266

<r²>	104.212
(<r²>)^1/2	10.208

All results from a given calculation for CH3OC2H5 (Ethane, methoxy-)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃OC₂H₅ (Ethane, methoxy-)