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	hartrees
Energy at 0K	-37.683666
Energy at 298.15K	-37.692504
HF Energy	-37.683666
Nuclear repulsion energy	77.005248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3031	40.18
2	A'	3086	3007	47.15
3	A'	2999	2923	27.37
4	A'	2943	2868	120.21
5	A'	2929	2854	38.69
6	A'	1540	1501	2.74
7	A'	1521	1482	1.75
8	A'	1510	1471	13.40
9	A'	1474	1436	0.11
10	A'	1435	1399	21.03
11	A'	1405	1369	17.77
12	A'	1207	1176	23.21
13	A'	1113	1085	17.85
14	A'	1100	1072	115.12
15	A'	1008	982	16.87
16	A'	826	805	14.31
17	A'	444	432	0.87
18	A'	270	263	4.04
19	A"	3100	3021	52.36
20	A"	3010	2933	100.55
21	A"	2979	2903	74.06
22	A"	1502	1463	8.04
23	A"	1496	1458	6.86
24	A"	1284	1252	0.45
25	A"	1178	1148	10.08
26	A"	1141	1111	0.04
27	A"	828	807	0.67
28	A"	246	239	2.71
29	A"	196	191	2.05
30	A"	105	102	4.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.334	1.310	0.000
O2	0.000	0.720	0.000
C3	0.009	-0.746	0.000
C4	-1.450	-1.221	0.000
H5	1.194	2.394	0.000
H6	1.902	1.015	0.898
H7	1.902	1.015	-0.898
H8	0.545	-1.113	-0.895
H9	0.545	-1.113	0.895
H10	-1.496	-2.319	0.000
H11	-1.973	-0.848	0.889
H12	-1.973	-0.848	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4580	2.4458	3.7624	1.0936	1.1034	1.1034	2.7000	2.7000	4.6014	4.0469	4.0469
O2	1.4580		1.4667	2.4233	2.0561	2.1243	2.1243	2.1110	2.1110	3.3872	2.6723	2.6723
C3	2.4458	1.4667		1.5349	3.3567	2.7372	2.7372	1.1052	1.1052	2.1767	2.1745	2.1745
C4	3.7624	2.4233	1.5349		4.4791	4.1288	4.1288	2.1895	2.1895	1.0985	1.0963	1.0963
H5	1.0936	2.0561	3.3567	4.4791		1.7924	1.7924	3.6770	3.6770	5.4265	4.6183	4.6183
H6	1.1034	2.1243	2.7372	4.1288	1.7924		1.7963	3.0954	2.5235	4.8444	4.2996	4.6562
H7	1.1034	2.1243	2.7372	4.1288	1.7924	1.7963		2.5235	3.0954	4.8444	4.6562	4.2996
H8	2.7000	2.1110	1.1052	2.1895	3.6770	3.0954	2.5235		1.7891	2.5340	3.0967	2.5316
H9	2.7000	2.1110	1.1052	2.1895	3.6770	2.5235	3.0954	1.7891		2.5340	2.5316	3.0967
H10	4.6014	3.3872	2.1767	1.0985	5.4265	4.8444	4.8444	2.5340	2.5340		1.7831	1.7831
H11	4.0469	2.6723	2.1745	1.0963	4.6183	4.2996	4.6562	3.0967	2.5316	1.7831		1.7775
H12	4.0469	2.6723	2.1745	1.0963	4.6183	4.6562	4.2996	2.5316	3.0967	1.7831	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.492	O2	C1	H5	106.500
O2	C1	H6	111.310	O2	C1	H7	111.310
O2	C3	C4	107.652	O2	C3	H8	109.534
O2	C3	H9	109.534	C3	C4	H10	110.401
C3	C4	H11	110.359	C3	C4	H12	110.359
C4	C3	H8	111.013	C4	C3	H9	111.013
H5	C1	H6	109.345	H5	C1	H7	109.345
H6	C1	H7	108.978	H8	C3	H9	108.084
H10	C4	H11	108.669	H10	C4	H12	108.669
H11	C4	H12	108.326

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

using model chemistry: B3LYP/CEP-121G

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	-0.300
2	O	-0.278
3	C	-0.094
4	C	-0.445
5	H	0.170
6	H	0.132
7	H	0.132
8	H	0.116
9	H	0.116
10	H	0.136
11	H	0.158
12	H	0.158

	x	y	z	Total
	1.364	-0.915	0.000	1.643
CHELPG
AIM
ESP

	x	y	z
x	6.370	0.785	0.000
y	0.785	6.607	0.000
z	0.000	0.000	5.537

<r²>	91.102
(<r²>)^1/2	9.545

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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