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	hartrees
Energy at 0K	-194.335538
Energy at 298.15K	-194.344535
HF Energy	-194.335538
Nuclear repulsion energy	134.156662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3006	36.22
2	A'	3144	3001	31.94
3	A'	3067	2927	20.12
4	A'	2996	2860	98.77
5	A'	2979	2843	38.72
6	A'	1554	1483	2.88
7	A'	1529	1460	5.53
8	A'	1521	1451	7.46
9	A'	1498	1430	0.49
10	A'	1448	1382	39.11
11	A'	1410	1346	0.74
12	A'	1259	1201	55.15
13	A'	1195	1141	139.49
14	A'	1134	1082	5.92
15	A'	1059	1010	19.66
16	A'	888	847	10.91
17	A'	472	450	0.57
18	A'	290	277	2.74
19	A"	3147	3004	35.45
20	A"	3041	2902	75.08
21	A"	3007	2870	82.15
22	A"	1507	1438	10.55
23	A"	1503	1434	5.80
24	A"	1321	1260	2.10
25	A"	1214	1159	10.29
26	A"	1183	1129	0.32
27	A"	831	793	0.32
28	A"	270	258	2.32
29	A"	215	205	1.35
30	A"	119	113	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	1.231	0.000
O2	0.013	0.708	0.000
C3	0.000	-0.698	0.000
C4	-1.435	-1.167	0.000
H5	1.225	2.317	0.000
H6	1.875	0.920	0.890
H7	1.875	0.920	-0.890
H8	0.533	-1.080	-0.885
H9	0.533	-1.080	0.885
H10	-1.486	-2.258	0.000
H11	-1.958	-0.797	0.883
H12	-1.958	-0.797	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3993	2.3326	3.6456	1.0894	1.0991	1.0991	2.5946	2.5946	4.4718	3.9466	3.9466
O2	1.3993		1.4060	2.3689	2.0148	2.0747	2.0747	2.0616	2.0616	3.3230	2.6320	2.6320
C3	2.3326	1.4060		1.5096	3.2548	2.6319	2.6319	1.1013	1.1013	2.1544	2.1501	2.1501
C4	3.6456	2.3689	1.5096		4.3835	4.0129	4.0129	2.1592	2.1592	1.0920	1.0913	1.0913
H5	1.0894	2.0148	3.2548	4.3835		1.7797	1.7797	3.5785	3.5785	5.3181	4.5394	4.5394
H6	1.0991	2.0747	2.6319	4.0129	1.7797		1.7808	2.9924	2.4089	4.7105	4.1996	4.5588
H7	1.0991	2.0747	2.6319	4.0129	1.7797	1.7808		2.4089	2.9924	4.7105	4.5588	4.1996
H8	2.5946	2.0616	1.1013	2.1592	3.5785	2.9924	2.4089		1.7698	2.4992	3.0675	2.5066
H9	2.5946	2.0616	1.1013	2.1592	3.5785	2.4089	2.9924	1.7698		2.4992	2.5066	3.0675
H10	4.4718	3.3230	2.1544	1.0920	5.3181	4.7105	4.7105	2.4992	2.4992		1.7714	1.7714
H11	3.9466	2.6320	2.1501	1.0913	4.5394	4.1996	4.5588	3.0675	2.5066	1.7714		1.7667
H12	3.9466	2.6320	2.1501	1.0913	4.5394	4.5588	4.1996	2.5066	3.0675	1.7714	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.505	O2	C1	H5	107.458
O2	C1	H6	111.722	O2	C1	H7	111.722
O2	C3	C4	108.624	O2	C3	H8	110.025
O2	C3	H9	110.025	C3	C4	H10	110.784
C3	C4	H11	110.488	C3	C4	H12	110.488
C4	C3	H8	110.615	C4	C3	H9	110.615
H5	C1	H6	108.826	H5	C1	H7	108.826
H6	C1	H7	108.216	H8	C3	H9	106.935
H10	C4	H11	108.453	H10	C4	H12	108.453
H11	C4	H12	108.091

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

using model chemistry: mPW1PW91/6-311G*

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	-0.452
2	O	-0.331
3	C	-0.216
4	C	-0.672
5	H	0.223
6	H	0.196
7	H	0.196
8	H	0.190
9	H	0.190
10	H	0.217
11	H	0.229
12	H	0.229

	x	y	z	Total
	0.980	-0.685	0.000	1.196
CHELPG
AIM
ESP

	x	y	z
x	6.122	0.710	0.000
y	0.710	6.110	0.000
z	0.000	0.000	5.303

<r²>	102.494
(<r²>)^1/2	10.124

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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