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	hartrees
Energy at 0K	-194.362025
Energy at 298.15K	-194.370967
HF Energy	-194.362025
Nuclear repulsion energy	133.533086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3010	25.41
2	A'	3110	3001	30.93
3	A'	3045	2938	16.38
4	A'	2965	2861	79.03
5	A'	2944	2840	37.79
6	A'	1535	1482	1.32
7	A'	1507	1455	4.48
8	A'	1499	1446	5.01
9	A'	1481	1429	0.07
10	A'	1427	1377	36.42
11	A'	1398	1349	2.59
12	A'	1240	1197	43.08
13	A'	1167	1126	143.80
14	A'	1116	1077	4.94
15	A'	1034	998	14.10
16	A'	869	839	9.88
17	A'	466	450	0.48
18	A'	286	276	2.42
19	A"	3122	3012	27.15
20	A"	3003	2898	62.98
21	A"	2968	2864	69.81
22	A"	1485	1433	6.62
23	A"	1483	1431	1.77
24	A"	1297	1252	1.78
25	A"	1205	1162	9.60
26	A"	1171	1130	0.09
27	A"	822	793	0.31
28	A"	260	251	1.94
29	A"	210	203	0.74
30	A"	117	113	2.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.317	1.241	0.000
O2	0.016	0.708	0.000
C3	0.000	-0.703	0.000
C4	-1.445	-1.172	0.000
H5	1.227	2.330	0.000
H6	1.888	0.932	0.891
H7	1.888	0.932	-0.891
H8	0.533	-1.091	-0.886
H9	0.533	-1.091	0.886
H10	-1.493	-2.265	0.000
H11	-1.968	-0.801	0.886
H12	-1.968	-0.801	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4051	2.3478	3.6676	1.0930	1.1024	1.1024	2.6143	2.6143	4.4930	3.9678	3.9678
O2	1.4051		1.4114	2.3818	2.0241	2.0847	2.0847	2.0706	2.0706	3.3347	2.6459	2.6459
C3	2.3478	1.4114		1.5195	3.2721	2.6519	2.6519	1.1041	1.1041	2.1609	2.1605	2.1605
C4	3.6676	2.3818	1.5195		4.4056	4.0414	4.0414	2.1691	2.1691	1.0941	1.0937	1.0937
H5	1.0930	2.0241	3.2721	4.4056		1.7843	1.7843	3.6012	3.6012	5.3402	4.5606	4.5606
H6	1.1024	2.0847	2.6519	4.0414	1.7843		1.7824	3.0144	2.4348	4.7380	4.2275	4.5858
H7	1.1024	2.0847	2.6519	4.0414	1.7843	1.7824		2.4348	3.0144	4.7380	4.5858	4.2275
H8	2.6143	2.0706	1.1041	2.1691	3.6012	3.0144	2.4348		1.7720	2.5037	3.0788	2.5177
H9	2.6143	2.0706	1.1041	2.1691	3.6012	2.4348	3.0144	1.7720		2.5037	2.5177	3.0788
H10	4.4930	3.3347	2.1609	1.0941	5.3402	4.7380	4.7380	2.5037	2.5037		1.7763	1.7763
H11	3.9678	2.6459	2.1605	1.0937	4.5606	4.2275	4.5858	3.0788	2.5177	1.7763		1.7720
H12	3.9678	2.6459	2.1605	1.0937	4.5606	4.5858	4.2275	2.5177	3.0788	1.7763	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.937	O2	C1	H5	107.581
O2	C1	H6	111.918	O2	C1	H7	111.918
O2	C3	C4	108.650	O2	C3	H8	110.202
O2	C3	H9	110.202	C3	C4	H10	110.477
C3	C4	H11	110.477	C3	C4	H12	110.477
C4	C3	H8	110.528	C4	C3	H9	110.528
H5	C1	H6	108.731	H5	C1	H7	108.731
H6	C1	H7	107.879	H8	C3	H9	106.728
H10	C4	H11	108.565	H10	C4	H12	108.565
H11	C4	H12	108.211

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.225
2	O	-0.224
3	C	-0.025
4	C	-0.383
5	H	0.125
6	H	0.100
7	H	0.100
8	H	0.082
9	H	0.082
10	H	0.113
11	H	0.126
12	H	0.126

	x	y	z	Total
	0.818	-0.632	0.000	1.034
CHELPG
AIM
ESP

	x	y	z
x	6.084	0.807	0.000
y	0.807	6.166	0.000
z	0.000	0.000	5.241

<r²>	103.320
(<r²>)^1/2	10.165

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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