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	hartrees
Energy at 0K	-194.093032
Energy at 298.15K	-194.101919
HF Energy	-194.093032
Nuclear repulsion energy	132.865113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3037	21.60
2	A'	3063	3021	29.35
3	A'	2995	2954	15.51
4	A'	2900	2860	87.35
5	A'	2877	2838	43.32
6	A'	1499	1478	0.94
7	A'	1472	1452	2.63
8	A'	1464	1444	9.03
9	A'	1438	1418	0.14
10	A'	1387	1368	38.22
11	A'	1353	1334	4.61
12	A'	1199	1182	40.43
13	A'	1140	1124	135.68
14	A'	1088	1073	4.54
15	A'	1017	1003	16.17
16	A'	851	839	9.26
17	A'	457	451	0.52
18	A'	281	277	2.70
19	A"	3081	3039	23.61
20	A"	2942	2901	64.16
21	A"	2904	2864	83.61
22	A"	1448	1428	6.66
23	A"	1444	1424	3.90
24	A"	1258	1241	1.07
25	A"	1167	1151	8.11
26	A"	1132	1116	0.38
27	A"	803	792	0.80
28	A"	265	261	2.06
29	A"	215	212	0.65
30	A"	118	117	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.323	1.238	0.000
O2	0.007	0.719	0.000
C3	0.000	-0.703	0.000
C4	-1.445	-1.178	0.000
H5	1.243	2.336	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	-1.491	-2.279	0.000
H11	-1.973	-0.806	0.892
H12	-1.973	-0.806	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4148	2.3495	3.6742	1.1009	1.1115	1.1115	2.6161	2.6161	4.5038	3.9800	3.9800
O2	1.4148		1.4223	2.3888	2.0356	2.1027	2.1027	2.0889	2.0889	3.3508	2.6538	2.6538
C3	2.3495	1.4223		1.5211	3.2839	2.6552	2.6552	1.1137	1.1137	2.1687	2.1680	2.1680
C4	3.6742	2.3888	1.5211		4.4244	4.0486	4.0486	2.1783	2.1783	1.1017	1.1012	1.1012
H5	1.1009	2.0356	3.2839	4.4244		1.7978	1.7978	3.6125	3.6125	5.3637	4.5842	4.5842
H6	1.1115	2.1027	2.6552	4.0486	1.7978		1.7954	3.0185	2.4300	4.7469	4.2393	4.6016
H7	1.1115	2.1027	2.6552	4.0486	1.7978	1.7954		2.4300	3.0185	4.7469	4.6016	4.2393
H8	2.6161	2.0889	1.1137	2.1783	3.6125	3.0185	2.4300		1.7857	2.5152	3.0958	2.5295
H9	2.6161	2.0889	1.1137	2.1783	3.6125	2.4300	3.0185	1.7857		2.5152	2.5295	3.0958
H10	4.5038	3.3508	2.1687	1.1017	5.3637	4.7469	4.7469	2.5152	2.5152		1.7879	1.7879
H11	3.9800	2.6538	2.1680	1.1012	4.5842	4.2393	4.6016	3.0958	2.5295	1.7879		1.7840
H12	3.9800	2.6538	2.1680	1.1012	4.5842	4.6016	4.2393	2.5295	3.0958	1.7879	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.813	O2	C1	H5	107.370
O2	C1	H6	112.119	O2	C1	H7	112.119
O2	C3	C4	108.453	O2	C3	H8	110.324
O2	C3	H9	110.324	C3	C4	H10	110.541
C3	C4	H11	110.510	C3	C4	H12	110.510
C4	C3	H8	110.579	C4	C3	H9	110.579
H5	C1	H6	108.703	H5	C1	H7	108.703
H6	C1	H7	107.736	H8	C3	H9	106.585
H10	C4	H11	108.507	H10	C4	H12	108.507
H11	C4	H12	108.191

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

using model chemistry: PBEPBE/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	6.210	0.000
z	0.000	0.000	5.249

<r²>	103.894
(<r²>)^1/2	10.193

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

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

States and conformations

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