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	hartrees
Energy at 0K	-194.093022
Energy at 298.15K	-194.101907
HF Energy	-194.093022
Nuclear repulsion energy	132.862019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3037	21.61
2	A'	3063	3021	29.37
3	A'	2995	2954	15.51
4	A'	2900	2860	87.77
5	A'	2877	2838	43.00
6	A'	1499	1478	0.97
7	A'	1472	1452	2.50
8	A'	1464	1444	9.09
9	A'	1438	1418	0.16
10	A'	1387	1368	38.01
11	A'	1352	1334	5.11
12	A'	1198	1182	39.94
13	A'	1139	1123	136.01
14	A'	1088	1073	4.55
15	A'	1017	1003	16.14
16	A'	851	839	9.25
17	A'	457	451	0.52
18	A'	281	277	2.72
19	A"	3081	3039	23.64
20	A"	2942	2901	64.00
21	A"	2905	2865	83.77
22	A"	1448	1429	6.60
23	A"	1444	1425	3.95
24	A"	1257	1240	1.07
25	A"	1167	1151	8.13
26	A"	1132	1116	0.36
27	A"	803	792	0.81
28	A"	266	262	2.04
29	A"	216	213	0.72
30	A"	117	115	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.323	1.239	0.000
O2	0.007	0.719	0.000
C3	0.000	-0.703	0.000
C4	-1.445	-1.178	0.000
H5	1.242	2.337	0.000
H6	1.897	0.923	0.898
H7	1.897	0.923	-0.898
H8	0.540	-1.093	-0.893
H9	0.540	-1.093	0.893
H10	-1.490	-2.279	0.000
H11	-1.973	-0.807	0.892
H12	-1.973	-0.807	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4148	2.3496	3.6745	1.1009	1.1115	1.1115	2.6166	2.6166	4.5037	3.9805	3.9805
O2	1.4148		1.4223	2.3889	2.0355	2.1027	2.1027	2.0891	2.0891	3.3507	2.6543	2.6543
C3	2.3496	1.4223		1.5211	3.2840	2.6554	2.6554	1.1137	1.1137	2.1684	2.1681	2.1681
C4	3.6745	2.3889	1.5211		4.4245	4.0488	4.0488	2.1781	2.1781	1.1017	1.1012	1.1012
H5	1.1009	2.0355	3.2840	4.4245		1.7978	1.7978	3.6129	3.6129	5.3636	4.5846	4.5846
H6	1.1115	2.1027	2.6554	4.0488	1.7978		1.7955	3.0190	2.4307	4.7468	4.2398	4.6021
H7	1.1115	2.1027	2.6554	4.0488	1.7978	1.7955		2.4307	3.0190	4.7468	4.6021	4.2398
H8	2.6166	2.0891	1.1137	2.1781	3.6129	3.0190	2.4307		1.7858	2.5145	3.0958	2.5294
H9	2.6166	2.0891	1.1137	2.1781	3.6129	2.4307	3.0190	1.7858		2.5145	2.5294	3.0958
H10	4.5037	3.3507	2.1684	1.1017	5.3636	4.7468	4.7468	2.5145	2.5145		1.7879	1.7879
H11	3.9805	2.6543	2.1681	1.1012	4.5846	4.2398	4.6021	3.0958	2.5294	1.7879		1.7841
H12	3.9805	2.6543	2.1681	1.1012	4.5846	4.6021	4.2398	2.5294	3.0958	1.7879	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.827	O2	C1	H5	107.365
O2	C1	H6	112.117	O2	C1	H7	112.117
O2	C3	C4	108.467	O2	C3	H8	110.335
O2	C3	H9	110.335	C3	C4	H10	110.518
C3	C4	H11	110.521	C3	C4	H12	110.521
C4	C3	H8	110.559	C4	C3	H9	110.559
H5	C1	H6	108.703	H5	C1	H7	108.703
H6	C1	H7	107.745	H8	C3	H9	106.591
H10	C4	H11	108.503	H10	C4	H12	108.503
H11	C4	H12	108.201

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

using model chemistry: PBEPBEultrafine/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	-0.122
2	O	-0.427
3	C	0.026
4	C	-0.383
5	H	0.128
6	H	0.101
7	H	0.101
8	H	0.093
9	H	0.093
10	H	0.119
11	H	0.135
12	H	0.135

	x	y	z	Total
	0.831	-0.646	0.000	1.053
CHELPG
AIM
ESP

	x	y	z
x	6.108	0.827	0.000
y	0.827	6.211	0.000
z	0.000	0.000	5.249

<r²>	103.903
(<r²>)^1/2	10.193

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

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

States and conformations

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