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	hartrees
Energy at 0K	-194.354637
Energy at 298.15K	-194.363549
HF Energy	-194.354637
Nuclear repulsion energy	134.133512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3005	25.85
2	A'	3139	3001	28.40
3	A'	3065	2930	17.87
4	A'	2986	2855	93.57
5	A'	2975	2845	32.61
6	A'	1541	1473	2.78
7	A'	1511	1445	0.92
8	A'	1507	1441	9.78
9	A'	1487	1422	0.28
10	A'	1433	1370	32.86
11	A'	1399	1338	0.79
12	A'	1253	1198	62.39
13	A'	1194	1141	135.44
14	A'	1124	1075	5.24
15	A'	1053	1007	17.80
16	A'	880	841	9.62
17	A'	475	454	0.59
18	A'	292	279	2.50
19	A"	3146	3008	27.57
20	A"	3032	2899	53.41
21	A"	3005	2872	76.13
22	A"	1488	1423	8.78
23	A"	1482	1417	4.57
24	A"	1306	1249	2.25
25	A"	1207	1154	10.05
26	A"	1175	1123	0.01
27	A"	832	795	0.38
28	A"	244	233	2.03
29	A"	181	173	1.41
30	A"	109	104	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.262	1.285	0.000
O2	0.000	0.699	0.000
C3	0.024	-0.712	0.000
C4	-1.397	-1.206	0.000
H5	1.118	2.364	0.000
H6	1.842	1.007	0.890
H7	1.842	1.007	-0.890
H8	0.558	-1.087	-0.883
H9	0.558	-1.087	0.883
H10	-1.416	-2.297	0.000
H11	-1.921	-0.850	0.885
H12	-1.921	-0.850	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3918	2.3497	3.6436	1.0884	1.0976	1.0976	2.6278	2.6278	4.4728	3.9338	3.9338
O2	1.3918		1.4110	2.3619	2.0056	2.0686	2.0686	2.0693	2.0693	3.3139	2.6215	2.6215
C3	2.3497	1.4110		1.5045	3.2646	2.6550	2.6550	1.0979	1.0979	2.1418	2.1414	2.1414
C4	3.6436	2.3619	1.5045		4.3666	4.0220	4.0220	2.1482	2.1482	1.0918	1.0883	1.0883
H5	1.0884	2.0056	3.2646	4.3666		1.7770	1.7770	3.6064	3.6064	5.3054	4.5109	4.5109
H6	1.0976	2.0686	2.6550	4.0220	1.7770		1.7790	3.0293	2.4566	4.7245	4.1959	4.5558
H7	1.0976	2.0686	2.6550	4.0220	1.7770	1.7790		2.4566	3.0293	4.7245	4.5558	4.1959
H8	2.6278	2.0693	1.0979	2.1482	3.6064	3.0293	2.4566		1.7662	2.4776	3.0538	2.4897
H9	2.6278	2.0693	1.0979	2.1482	3.6064	2.4566	3.0293	1.7662		2.4776	2.4897	3.0538
H10	4.4728	3.3139	2.1418	1.0918	5.3054	4.7245	4.7245	2.4776	2.4776		1.7699	1.7699
H11	3.9338	2.6215	2.1414	1.0883	4.5109	4.1959	4.5558	3.0538	2.4897	1.7699		1.7706
H12	3.9338	2.6215	2.1414	1.0883	4.5109	4.5558	4.1959	2.4897	3.0538	1.7699	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.925	O2	C1	H5	107.292
O2	C1	H6	111.848	O2	C1	H7	111.848
O2	C3	C4	108.171	O2	C3	H8	110.505
O2	C3	H9	110.505	C3	C4	H10	110.149
C3	C4	H11	110.326	C3	C4	H12	110.326
C4	C3	H8	110.289	C4	C3	H9	110.289
H5	C1	H6	108.751	H5	C1	H7	108.751
H6	C1	H7	108.268	H8	C3	H9	107.092
H10	C4	H11	108.557	H10	C4	H12	108.557
H11	C4	H12	108.876

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

using model chemistry: wB97X-D/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	-0.056
2	O	-0.285
3	C	0.052
4	C	-0.248
5	H	0.090
6	H	0.049
7	H	0.049
8	H	0.047
9	H	0.047
10	H	0.077
11	H	0.090
12	H	0.090

	x	y	z	Total
	0.903	-0.680	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	6.730	0.783	0.000
y	0.783	6.656	0.000
z	0.000	0.000	5.771

<r²>	102.606
(<r²>)^1/2	10.129

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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