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	hartrees
Energy at 0K	-194.292296
Energy at 298.15K	-194.301288
HF Energy	-194.292296
Nuclear repulsion energy	133.998456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3006	25.43
2	A'	3167	3003	31.53
3	A'	3087	2928	15.99
4	A'	3012	2857	83.01
5	A'	2993	2838	39.01
6	A'	1569	1488	1.13
7	A'	1542	1462	5.08
8	A'	1534	1454	6.84
9	A'	1510	1432	0.03
10	A'	1458	1382	41.33
11	A'	1420	1347	5.07
12	A'	1264	1199	69.46
13	A'	1207	1145	117.85
14	A'	1138	1079	6.17
15	A'	1065	1010	17.30
16	A'	893	847	9.13
17	A'	472	448	0.59
18	A'	290	275	2.91
19	A"	3174	3009	26.10
20	A"	3059	2901	65.41
21	A"	3024	2867	79.02
22	A"	1520	1442	7.56
23	A"	1517	1438	4.14
24	A"	1320	1251	1.44
25	A"	1220	1157	9.90
26	A"	1186	1125	0.28
27	A"	834	791	0.57
28	A"	270	256	2.31
29	A"	217	206	1.14
30	A"	119	113	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.314	1.229	0.000
O2	0.014	0.708	0.000
C3	0.000	-0.698	0.000
C4	-1.439	-1.165	0.000
H5	1.229	2.318	0.000
H6	1.880	0.917	0.891
H7	1.880	0.917	-0.891
H8	0.532	-1.084	-0.886
H9	0.532	-1.084	0.886
H10	-1.489	-2.258	0.000
H11	-1.961	-0.793	0.886
H12	-1.961	-0.793	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4003	2.3327	3.6486	1.0918	1.1011	1.1011	2.5978	2.5978	4.4738	3.9492	3.9492
O2	1.4003		1.4068	2.3711	2.0168	2.0788	2.0788	2.0656	2.0656	3.3252	2.6340	2.6340
C3	2.3327	1.4068		1.5132	3.2570	2.6345	2.6345	1.1029	1.1029	2.1562	2.1537	2.1537
C4	3.6486	2.3711	1.5132		4.3878	4.0189	4.0189	2.1626	2.1626	1.0937	1.0930	1.0930
H5	1.0918	2.0168	3.2570	4.3878		1.7830	1.7830	3.5841	3.5841	5.3221	4.5429	4.5429
H6	1.1011	2.0788	2.6345	4.0189	1.7830		1.7824	2.9971	2.4135	4.7148	4.2047	4.5647
H7	1.1011	2.0788	2.6345	4.0189	1.7830	1.7824		2.4135	2.9971	4.7148	4.5647	4.2047
H8	2.5978	2.0656	1.1029	2.1626	3.5841	2.9971	2.4135		1.7715	2.4993	3.0719	2.5098
H9	2.5978	2.0656	1.1029	2.1626	3.5841	2.4135	2.9971	1.7715		2.4993	2.5098	3.0719
H10	4.4738	3.3252	2.1562	1.0937	5.3221	4.7148	4.7148	2.4993	2.4993		1.7754	1.7754
H11	3.9492	2.6340	2.1537	1.0930	4.5429	4.2047	4.5647	3.0719	2.5098	1.7754		1.7711
H12	3.9492	2.6340	2.1537	1.0930	4.5429	4.5647	4.2047	2.5098	3.0719	1.7754	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.406	O2	C1	H5	107.405
O2	C1	H6	111.855	O2	C1	H7	111.855
O2	C3	C4	108.532	O2	C3	H8	110.194
O2	C3	H9	110.194	C3	C4	H10	110.581
C3	C4	H11	110.415	C3	C4	H12	110.415
C4	C3	H8	110.536	C4	C3	H9	110.536
H5	C1	H6	108.795	H5	C1	H7	108.795
H6	C1	H7	108.059	H8	C3	H9	106.850
H10	C4	H11	108.568	H10	C4	H12	108.568
H11	C4	H12	108.225

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

using model chemistry: mPW1PW91/6-31G*

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	-0.257
2	O	-0.461
3	C	-0.059
4	C	-0.531
5	H	0.183
6	H	0.150
7	H	0.150
8	H	0.143
9	H	0.143
10	H	0.169
11	H	0.185
12	H	0.185

	x	y	z	Total
	0.942	-0.696	0.000	1.171
CHELPG
AIM
ESP

	x	y	z
x	5.686	0.681	0.000
y	0.681	5.807	0.000
z	0.000	0.000	5.016

<r²>	102.410
(<r²>)^1/2	10.120

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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