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	hartrees
Energy at 0K	-191.685555
Energy at 298.15K	-191.694325
HF Energy	-191.685555
Nuclear repulsion energy	131.286367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3125	0.29
2	A'	3486	3075	1.67
3	A'	3368	2971	0.38
4	A'	3287	2900	14.01
5	A'	3273	2887	15.79
6	A'	1709	1507	2.14
7	A'	1694	1494	2.52
8	A'	1686	1488	6.33
9	A'	1611	1421	2.67
10	A'	1583	1396	8.03
11	A'	1514	1336	33.86
12	A'	1322	1166	10.39
13	A'	1252	1104	18.11
14	A'	1181	1042	3.22
15	A'	1121	989	3.39
16	A'	949	837	0.15
17	A'	495	437	0.27
18	A'	301	266	1.65
19	A"	3546	3128	0.47
20	A"	3415	3013	10.49
21	A"	3386	2987	18.05
22	A"	1684	1485	3.06
23	A"	1664	1467	4.65
24	A"	1384	1221	0.03
25	A"	1241	1094	9.12
26	A"	1202	1060	0.20
27	A"	886	782	1.81
28	A"	262	231	1.80
29	A"	197	174	0.00
30	A"	127	112	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	1.212	0.000
O2	-0.022	0.765	0.000
C3	0.000	-0.696	0.000
C4	-1.462	-1.192	0.000
H5	1.344	2.315	0.000
H6	1.919	0.868	0.896
H7	1.919	0.868	-0.896
H8	0.532	-1.088	-0.894
H9	0.532	-1.088	0.894
H10	-1.487	-2.289	0.000
H11	-1.989	-0.827	0.891
H12	-1.989	-0.827	-0.891

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4546	2.3437	3.7085	1.1034	1.1095	1.1095	2.6030	2.6030	4.5135	4.0226	4.0226
O2	1.4546		1.4606	2.4292	2.0661	2.1405	2.1405	2.1306	2.1306	3.3867	2.6827	2.6827
C3	2.3437	1.4606		1.5442	3.2968	2.6327	2.6327	1.1122	1.1122	2.1794	2.1836	2.1836
C4	3.7085	2.4292	1.5442		4.4911	4.0594	4.0594	2.1886	2.1886	1.0974	1.0971	1.0971
H5	1.1034	2.0661	3.2968	4.4911		1.7962	1.7962	3.6106	3.6106	5.4045	4.6664	4.6664
H6	1.1095	2.1405	2.6327	4.0594	1.7962		1.7923	2.9924	2.3977	4.7299	4.2601	4.6197
H7	1.1095	2.1405	2.6327	4.0594	1.7962	1.7923		2.3977	2.9924	4.7299	4.6197	4.2601
H8	2.6030	2.1306	1.1122	2.1886	3.6106	2.9924	2.3977		1.7885	2.5142	3.1005	2.5352
H9	2.6030	2.1306	1.1122	2.1886	3.6106	2.3977	2.9924	1.7885		2.5142	2.5352	3.1005
H10	4.5135	3.3867	2.1794	1.0974	5.4045	4.7299	4.7299	2.5142	2.5142		1.7837	1.7837
H11	4.0226	2.6827	2.1836	1.0971	4.6664	4.2601	4.6197	3.1005	2.5352	1.7837		1.7813
H12	4.0226	2.6827	2.1836	1.0971	4.6664	4.6197	4.2601	2.5352	3.1005	1.7837	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.021	O2	C1	H5	106.942
O2	C1	H6	112.490	O2	C1	H7	112.490
O2	C3	C4	107.861	O2	C3	H8	111.092
O2	C3	H9	111.092	C3	C4	H10	110.034
C3	C4	H11	110.376	C3	C4	H12	110.376
C4	C3	H8	109.885	C4	C3	H9	109.885
H5	C1	H6	108.524	H5	C1	H7	108.524
H6	C1	H7	107.745	H8	C3	H9	107.034
H10	C4	H11	108.733	H10	C4	H12	108.733
H11	C4	H12	108.541

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

using model chemistry: PBE1PBE/STO-3G

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	-0.142
2	O	-0.191
3	C	-0.049
4	C	-0.238
5	H	0.086
6	H	0.072
7	H	0.072
8	H	0.068
9	H	0.068
10	H	0.082
11	H	0.086
12	H	0.086

	x	y	z	Total
	0.846	-0.770	0.000	1.144
CHELPG
AIM
ESP

	x	y	z
x	3.043	0.586	0.000
y	0.586	3.244	0.000
z	0.000	0.000	2.395

<r²>	104.349
(<r²>)^1/2	10.215

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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