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	hartrees
Energy at 0K	-194.355082
Energy at 298.15K	-194.364042
HF Energy	-194.355082
Nuclear repulsion energy	133.321471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3006	28.31
2	A'	3124	3002	33.26
3	A'	3054	2934	16.93
4	A'	2976	2859	84.90
5	A'	2955	2839	39.46
6	A'	1549	1488	0.81
7	A'	1521	1461	3.73
8	A'	1514	1455	6.88
9	A'	1492	1434	0.26
10	A'	1440	1383	38.34
11	A'	1407	1352	7.61
12	A'	1242	1193	44.59
13	A'	1168	1122	143.40
14	A'	1122	1078	5.38
15	A'	1035	994	14.82
16	A'	873	839	11.44
17	A'	467	449	0.57
18	A'	288	277	2.78
19	A"	3134	3011	29.37
20	A"	3017	2899	70.82
21	A"	2982	2865	76.15
22	A"	1499	1440	8.43
23	A"	1498	1439	0.32
24	A"	1303	1252	1.32
25	A"	1208	1160	9.41
26	A"	1172	1126	0.12
27	A"	828	796	0.35
28	A"	268	258	2.20
29	A"	216	207	1.10
30	A"	115	111	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.319	1.244	0.000
O2	0.014	0.710	0.000
C3	0.000	-0.706	0.000
C4	-1.445	-1.175	0.000
H5	1.228	2.333	0.000
H6	1.890	0.936	0.891
H7	1.890	0.936	-0.891
H8	0.532	-1.094	-0.886
H9	0.532	-1.094	0.886
H10	-1.494	-2.268	0.000
H11	-1.968	-0.804	0.886
H12	-1.968	-0.804	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4099	2.3543	3.6731	1.0928	1.1022	1.1022	2.6207	2.6207	4.4997	3.9727	3.9727
O2	1.4099		1.4167	2.3840	2.0264	2.0890	2.0890	2.0756	2.0756	3.3385	2.6468	2.6468
C3	2.3543	1.4167		1.5193	3.2778	2.6578	2.6578	1.1041	1.1041	2.1613	2.1605	2.1605
C4	3.6731	2.3840	1.5193		4.4103	4.0465	4.0465	2.1686	2.1686	1.0945	1.0937	1.0937
H5	1.0928	2.0264	3.2778	4.4103		1.7840	1.7840	3.6069	3.6069	5.3459	4.5648	4.5648
H6	1.1022	2.0890	2.6578	4.0465	1.7840		1.7830	3.0206	2.4419	4.7447	4.2320	4.5902
H7	1.1022	2.0890	2.6578	4.0465	1.7840	1.7830		2.4419	3.0206	4.7447	4.5902	4.2320
H8	2.6207	2.0756	1.1041	2.1686	3.6069	3.0206	2.4419		1.7730	2.5041	3.0785	2.5170
H9	2.6207	2.0756	1.1041	2.1686	3.6069	2.4419	3.0206	1.7730		2.5041	2.5170	3.0785
H10	4.4997	3.3385	2.1613	1.0945	5.3459	4.7447	4.7447	2.5041	2.5041		1.7764	1.7764
H11	3.9727	2.6468	2.1605	1.0937	4.5648	4.2320	4.5902	3.0785	2.5170	1.7764		1.7722
H12	3.9727	2.6468	2.1605	1.0937	4.5648	4.5902	4.2320	2.5170	3.0785	1.7764	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.799	O2	C1	H5	107.452
O2	C1	H6	111.941	O2	C1	H7	111.941
O2	C3	C4	108.534	O2	C3	H8	110.238
O2	C3	H9	110.238	C3	C4	H10	110.500
C3	C4	H11	110.484	C3	C4	H12	110.484
C4	C3	H8	110.509	C4	C3	H9	110.509
H5	C1	H6	108.730	H5	C1	H7	108.730
H6	C1	H7	107.964	H8	C3	H9	106.814
H10	C4	H11	108.541	H10	C4	H12	108.541
H11	C4	H12	108.221

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

using model chemistry: B3LYPultrafine/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	-0.057
2	O	-0.474
3	C	0.082
4	C	-0.331
5	H	0.113
6	H	0.087
7	H	0.087
8	H	0.077
9	H	0.077
10	H	0.101
11	H	0.119
12	H	0.119

	x	y	z	Total
	0.918	-0.676	0.000	1.140
CHELPG
AIM
ESP

	x	y	z
x	5.854	0.751	0.000
y	0.751	5.996	0.000
z	0.000	0.000	5.103

<r²>	103.562
(<r²>)^1/2	10.177

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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