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	hartrees
Energy at 0K	-194.103001
Energy at 298.15K	-194.111854
HF Energy	-194.103001
Nuclear repulsion energy	132.615028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3033	22.75
2	A'	3067	3032	25.04
3	A'	2987	2953	18.79
4	A'	2903	2870	100.30
5	A'	2883	2850	49.68
6	A'	1480	1463	2.32
7	A'	1459	1443	0.86
8	A'	1452	1436	12.01
9	A'	1425	1409	0.31
10	A'	1377	1362	33.98
11	A'	1345	1329	2.20
12	A'	1189	1176	35.25
13	A'	1126	1113	145.54
14	A'	1081	1069	3.79
15	A'	1010	998	20.16
16	A'	842	832	12.05
17	A'	455	450	0.51
18	A'	281	277	2.90
19	A"	3073	3038	24.28
20	A"	2950	2916	58.92
21	A"	2912	2879	81.02
22	A"	1438	1422	12.39
23	A"	1436	1420	4.09
24	A"	1253	1239	1.76
25	A"	1153	1140	9.62
26	A"	1124	1112	0.25
27	A"	799	790	0.52
28	A"	257	254	2.24
29	A"	209	207	1.20
30	A"	117	115	3.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.323	1.250	0.000
O2	0.006	0.720	0.000
C3	0.000	-0.707	0.000
C4	-1.443	-1.189	0.000
H5	1.231	2.347	0.000
H6	1.892	0.936	0.901
H7	1.892	0.936	-0.901
H8	0.541	-1.087	-0.895
H9	0.541	-1.087	0.895
H10	-1.478	-2.291	0.000
H11	-1.975	-0.823	0.893
H12	-1.975	-0.823	-0.893

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4193	2.3623	3.6876	1.1007	1.1109	1.1109	2.6220	2.6220	4.5148	3.9961	3.9961
O2	1.4193		1.4266	2.3964	2.0367	2.1005	2.1005	2.0860	2.0860	3.3566	2.6650	2.6650
C3	2.3623	1.4266		1.5213	3.2928	2.6621	2.6621	1.1131	1.1131	2.1664	2.1703	2.1703
C4	3.6876	2.3964	1.5213		4.4331	4.0550	4.0550	2.1791	2.1791	1.1027	1.1019	1.1019
H5	1.1007	2.0367	3.2928	4.4331		1.8002	1.8002	3.6152	3.6152	5.3711	4.5960	4.5960
H6	1.1109	2.1005	2.6621	4.0550	1.8002		1.8013	3.0231	2.4318	4.7513	4.2475	4.6107
H7	1.1109	2.1005	2.6621	4.0550	1.8002	1.8013		2.4318	3.0231	4.7513	4.6107	4.2475
H8	2.6220	2.0860	1.1131	2.1791	3.6152	3.0231	2.4318		1.7908	2.5156	3.0980	2.5296
H9	2.6220	2.0860	1.1131	2.1791	3.6152	2.4318	3.0231	1.7908		2.5156	2.5296	3.0980
H10	4.5148	3.3566	2.1664	1.1027	5.3711	4.7513	4.7513	2.5156	2.5156		1.7886	1.7886
H11	3.9961	2.6650	2.1703	1.1019	4.5960	4.2475	4.6107	3.0980	2.5296	1.7886		1.7862
H12	3.9961	2.6650	2.1703	1.1019	4.5960	4.6107	4.2475	2.5296	3.0980	1.7886	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.210	O2	C1	H5	107.171
O2	C1	H6	111.658	O2	C1	H7	111.658
O2	C3	C4	108.724	O2	C3	H8	109.825
O2	C3	H9	109.825	C3	C4	H10	110.284
C3	C4	H11	110.644	C3	C4	H12	110.644
C4	C3	H8	110.671	C4	C3	H9	110.671
H5	C1	H6	108.975	H5	C1	H7	108.975
H6	C1	H7	108.341	H8	C3	H9	107.116
H10	C4	H11	108.452	H10	C4	H12	108.452
H11	C4	H12	108.291

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

using model chemistry: PBEPBE/6-31+G**

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	-0.268
2	O	-0.278
3	C	-0.105
4	C	-0.622
5	H	0.165
6	H	0.144
7	H	0.144
8	H	0.142
9	H	0.142
10	H	0.167
11	H	0.185
12	H	0.185

	x	y	z
x	7.006	0.780	0.000
y	0.780	6.913	0.000
z	0.000	0.000	5.923

<r²>	104.810
(<r²>)^1/2	10.238

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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