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	hartrees
Energy at 0K	-193.400240
Energy at 298.15K	-193.409144
HF Energy	-193.400240
Nuclear repulsion energy	134.688729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3036	10.05
2	A'	3053	3024	14.60
3	A'	2977	2949	11.20
4	A'	2883	2856	74.69
5	A'	2862	2835	46.58
6	A'	1449	1436	6.55
7	A'	1427	1414	3.08
8	A'	1420	1406	6.48
9	A'	1397	1384	6.00
10	A'	1357	1345	26.95
11	A'	1320	1308	1.01
12	A'	1206	1195	140.72
13	A'	1172	1161	41.56
14	A'	1086	1075	1.29
15	A'	1049	1039	27.06
16	A'	859	851	6.46
17	A'	464	460	0.66
18	A'	284	281	2.99
19	A"	3059	3030	12.47
20	A"	2928	2901	38.28
21	A"	2883	2856	69.02
22	A"	1403	1390	17.06
23	A"	1400	1387	3.12
24	A"	1240	1229	2.18
25	A"	1147	1137	8.78
26	A"	1118	1108	0.47
27	A"	789	782	1.25
28	A"	256	254	1.68
29	A"	207	205	0.51
30	A"	127	125	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.293	1.223	0.000
O2	-0.001	0.713	0.000
C3	0.000	-0.684	0.000
C4	-1.411	-1.173	0.000
H5	1.230	2.318	0.000
H6	1.858	0.895	0.896
H7	1.858	0.895	-0.896
H8	0.551	-1.056	-0.891
H9	0.551	-1.056	0.891
H10	-1.442	-2.271	0.000
H11	-1.944	-0.811	0.890
H12	-1.944	-0.811	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3908	2.3040	3.6130	1.0976	1.1089	1.1089	2.5570	2.5570	4.4368	3.9249	3.9249
O2	1.3908		1.3976	2.3553	2.0228	2.0717	2.0717	2.0568	2.0568	3.3139	2.6247	2.6247
C3	2.3040	1.3976		1.4936	3.2448	2.5978	2.5978	1.1118	1.1118	2.1440	2.1418	2.1418
C4	3.6130	2.3553	1.4936		4.3779	3.9709	3.9709	2.1584	2.1584	1.0983	1.0987	1.0987
H5	1.0976	2.0228	3.2448	4.3779		1.7956	1.7956	3.5557	3.5557	5.3104	4.5448	4.5448
H6	1.1089	2.0717	2.5978	3.9709	1.7956		1.7923	2.9510	2.3483	4.6598	4.1670	4.5336
H7	1.1089	2.0717	2.5978	3.9709	1.7956	1.7923		2.3483	2.9510	4.6598	4.5336	4.1670
H8	2.5570	2.0568	1.1118	2.1584	3.5557	2.9510	2.3483		1.7818	2.4982	3.0754	2.5074
H9	2.5570	2.0568	1.1118	2.1584	3.5557	2.3483	2.9510	1.7818		2.4982	2.5074	3.0754
H10	4.4368	3.3139	2.1440	1.0983	5.3104	4.6598	4.6598	2.4982	2.4982		1.7825	1.7825
H11	3.9249	2.6247	2.1418	1.0987	4.5448	4.1670	4.5336	3.0754	2.5074	1.7825		1.7796
H12	3.9249	2.6247	2.1418	1.0987	4.5448	4.5336	4.1670	2.5074	3.0754	1.7825	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.441	O2	C1	H5	108.181
O2	C1	H6	111.452	O2	C1	H7	111.452
O2	C3	C4	109.061	O2	C3	H8	109.577
O2	C3	H9	109.577	C3	C4	H10	110.695
C3	C4	H11	110.500	C3	C4	H12	110.500
C4	C3	H8	111.035	C4	C3	H9	111.035
H5	C1	H6	108.937	H5	C1	H7	108.937
H6	C1	H7	107.828	H8	C3	H9	106.519
H10	C4	H11	108.451	H10	C4	H12	108.451
H11	C4	H12	108.164

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

using model chemistry: LSDA/aug-cc-pVTZ

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	-0.615
2	O	-0.409
3	C	-0.021
4	C	-0.653
5	H	0.237
6	H	0.236
7	H	0.236
8	H	0.197
9	H	0.197
10	H	0.199
11	H	0.198
12	H	0.198

	x	y	z	Total
	0.801	-0.692	0.000	1.058
CHELPG
AIM
ESP

	x	y	z
x	7.804	0.850	0.000
y	0.850	7.601	0.000
z	0.000	0.000	6.601

<r²>	101.765
(<r²>)^1/2	10.088

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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