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	hartrees
Energy at 0K	-193.023129
Energy at 298.15K	-193.031977
HF Energy	-193.023129
Nuclear repulsion energy	131.030633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3049	19.82
2	A'	3058	3030	26.07
3	A'	2999	2972	12.04
4	A'	2904	2877	76.90
5	A'	2890	2864	30.05
6	A'	1547	1533	1.27
7	A'	1530	1516	3.84
8	A'	1520	1506	15.23
9	A'	1459	1446	0.66
10	A'	1406	1393	15.57
11	A'	1371	1358	27.03
12	A'	1175	1165	17.52
13	A'	1089	1079	12.64
14	A'	1064	1054	98.51
15	A'	981	972	8.01
16	A'	820	812	7.99
17	A'	444	440	1.08
18	A'	267	265	3.89
19	A"	3080	3052	22.30
20	A"	2937	2910	68.19
21	A"	2920	2893	75.74
22	A"	1502	1489	8.29
23	A"	1498	1484	7.04
24	A"	1276	1264	0.06
25	A"	1161	1150	6.05
26	A"	1117	1107	0.58
27	A"	840	832	2.00
28	A"	262	260	2.87
29	A"	211	209	0.21
30	A"	115	114	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	1.233	0.000
O2	0.000	0.730	0.000
C3	-0.005	-0.737	0.000
C4	-1.479	-1.156	0.000
H5	1.293	2.331	0.000
H6	1.939	0.909	0.899
H7	1.939	0.909	-0.899
H8	0.517	-1.136	-0.898
H9	0.517	-1.136	0.898
H10	-1.571	-2.255	0.000
H11	-1.977	-0.748	0.895
H12	-1.977	-0.748	-0.895

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4605	2.4030	3.7187	1.1015	1.1117	1.1117	2.6729	2.6729	4.5633	3.9921	3.9921
O2	1.4605		1.4666	2.3964	2.0583	2.1451	2.1451	2.1337	2.1337	3.3731	2.6258	2.6258
C3	2.4030	1.4666		1.5320	3.3317	2.7017	2.7017	1.1127	1.1127	2.1811	2.1655	2.1655
C4	3.7187	2.3964	1.5320		4.4546	4.0935	4.0935	2.1889	2.1889	1.1031	1.1024	1.1024
H5	1.1015	2.0583	3.3317	4.4546		1.8028	1.8028	3.6644	3.6644	5.4073	4.5801	4.5801
H6	1.1117	2.1451	2.7017	4.0935	1.8028		1.7979	3.0710	2.4905	4.8109	4.2529	4.6157
H7	1.1117	2.1451	2.7017	4.0935	1.8028	1.7979		2.4905	3.0710	4.8109	4.6157	4.2529
H8	2.6729	2.1337	1.1127	2.1889	3.6644	3.0710	2.4905		1.7957	2.5340	3.0961	2.5244
H9	2.6729	2.1337	1.1127	2.1889	3.6644	2.4905	3.0710	1.7957		2.5340	2.5244	3.0961
H10	4.5633	3.3731	2.1811	1.1031	5.4073	4.8109	4.8109	2.5340	2.5340		1.7989	1.7989
H11	3.9921	2.6258	2.1655	1.1024	4.5801	4.2529	4.6157	3.0961	2.5244	1.7989		1.7895
H12	3.9921	2.6258	2.1655	1.1024	4.5801	4.6157	4.2529	2.5244	3.0961	1.7989	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.359	O2	C1	H5	106.063
O2	C1	H6	112.305	O2	C1	H7	112.305
O2	C3	C4	106.079	O2	C3	H8	110.886
O2	C3	H9	110.886	C3	C4	H10	110.674
C3	C4	H11	109.495	C3	C4	H12	109.495
C4	C3	H8	110.717	C4	C3	H9	110.717
H5	C1	H6	109.087	H5	C1	H7	109.087
H6	C1	H7	107.919	H8	C3	H9	107.595
H10	C4	H11	109.309	H10	C4	H12	109.309
H11	C4	H12	108.523

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.373
2	O	-0.431
3	C	-0.172
4	C	-0.615
5	H	0.216
6	H	0.184
7	H	0.184
8	H	0.185
9	H	0.185
10	H	0.199
11	H	0.220
12	H	0.220

	x	y	z	Total
	1.037	-0.746	0.000	1.277
CHELPG
AIM
ESP

	x	y	z
x	5.722	0.878	0.000
y	0.878	5.831	0.000
z	0.000	0.000	4.776

<r²>	105.772
(<r²>)^1/2	10.285

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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