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	hartrees
Energy at 0K	-194.090517
Energy at 298.15K	-194.099381
HF Energy	-194.090517
Nuclear repulsion energy	132.732135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3052	19.35
2	A'	3054	3036	26.38
3	A'	2980	2963	17.15
4	A'	2882	2866	92.32
5	A'	2860	2843	43.79
6	A'	1457	1449	1.14
7	A'	1429	1421	3.34
8	A'	1424	1415	6.73
9	A'	1404	1396	0.23
10	A'	1361	1353	40.33
11	A'	1323	1316	3.35
12	A'	1182	1175	49.93
13	A'	1139	1132	136.23
14	A'	1075	1069	2.88
15	A'	1019	1013	19.12
16	A'	847	842	9.99
17	A'	455	453	0.53
18	A'	278	276	2.30
19	A"	3067	3049	21.93
20	A"	2926	2909	63.29
21	A"	2887	2870	91.96
22	A"	1402	1394	7.97
23	A"	1399	1391	3.77
24	A"	1237	1230	1.45
25	A"	1145	1138	9.77
26	A"	1111	1105	0.15
27	A"	795	791	0.68
28	A"	262	260	2.00
29	A"	211	210	0.51
30	A"	117	117	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	1.239	0.000
O2	0.007	0.718	0.000
C3	0.000	-0.703	0.000
C4	-1.443	-1.178	0.000
H5	1.239	2.344	0.000
H6	1.900	0.922	0.903
H7	1.900	0.922	-0.903
H8	0.546	-1.094	-0.898
H9	0.546	-1.094	0.898
H10	-1.490	-2.285	0.000
H11	-1.976	-0.804	0.897
H12	-1.976	-0.804	-0.897

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4126	2.3481	3.6713	1.1074	1.1188	1.1188	2.6167	2.6167	4.5075	3.9801	3.9801
O2	1.4126		1.4208	2.3871	2.0400	2.1071	2.1071	2.0923	2.0923	3.3556	2.6556	2.6556
C3	2.3481	1.4208		1.5196	3.2889	2.6580	2.6580	1.1207	1.1207	2.1736	2.1725	2.1725
C4	3.6713	2.3871	1.5196		4.4270	4.0500	4.0500	2.1837	2.1837	1.1081	1.1083	1.1083
H5	1.1074	2.0400	3.2889	4.4270		1.8088	1.8088	3.6196	3.6196	5.3736	4.5879	4.5879
H6	1.1188	2.1071	2.6580	4.0500	1.8088		1.8051	3.0230	2.4285	4.7533	4.2429	4.6087
H7	1.1188	2.1071	2.6580	4.0500	1.8088	1.8051		2.4285	3.0230	4.7533	4.6087	4.2429
H8	2.6167	2.0923	1.1207	2.1837	3.6196	3.0230	2.4285		1.7953	2.5238	3.1085	2.5382
H9	2.6167	2.0923	1.1207	2.1837	3.6196	2.4285	3.0230	1.7953		2.5238	2.5382	3.1085
H10	4.5075	3.3556	2.1736	1.1081	5.3736	4.7533	4.7533	2.5238	2.5238		1.7987	1.7987
H11	3.9801	2.6556	2.1725	1.1083	4.5879	4.2429	4.6087	3.1085	2.5382	1.7987		1.7938
H12	3.9801	2.6556	2.1725	1.1083	4.5879	4.6087	4.2429	2.5382	3.1085	1.7987	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.928	O2	C1	H5	107.479
O2	C1	H6	112.171	O2	C1	H7	112.171
O2	C3	C4	108.502	O2	C3	H8	110.263
O2	C3	H9	110.263	C3	C4	H10	110.646
C3	C4	H11	110.546	C3	C4	H12	110.546
C4	C3	H8	110.687	C4	C3	H9	110.687
H5	C1	H6	108.688	H5	C1	H7	108.688
H6	C1	H7	107.554	H8	C3	H9	106.441
H10	C4	H11	108.489	H10	C4	H12	108.489
H11	C4	H12	108.042

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.073
2	O	-0.276
3	C	0.062
4	C	-0.063
5	H	0.037
6	H	0.015
7	H	0.015
8	H	0.010
9	H	0.010
10	H	0.031
11	H	0.043
12	H	0.043

	x	y	z	Total
	0.759	-0.576	0.000	0.953
CHELPG
AIM
ESP

	x	y	z
x	6.534	0.914	0.000
y	0.914	6.505	0.000
z	0.000	0.000	5.496

<r²>	104.174
(<r²>)^1/2	10.207

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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