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	hartrees
Energy at 0K	-194.391693
Energy at 298.15K	-194.400664
HF Energy	-194.391693
Nuclear repulsion energy	133.447276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3010	38.08
2	A'	3105	3001	36.80
3	A'	3040	2937	21.53
4	A'	2969	2869	101.98
5	A'	2950	2851	39.56
6	A'	1549	1497	2.10
7	A'	1525	1473	4.18
8	A'	1517	1466	8.64
9	A'	1494	1443	0.04
10	A'	1441	1392	37.15
11	A'	1411	1364	1.64
12	A'	1245	1203	35.98
13	A'	1154	1115	156.55
14	A'	1125	1087	5.99
15	A'	1030	995	16.86
16	A'	870	841	14.01
17	A'	468	452	0.53
18	A'	289	279	2.65
19	A"	3110	3005	40.16
20	A"	3005	2903	82.87
21	A"	2973	2873	83.68
22	A"	1503	1452	10.41
23	A"	1500	1450	4.12
24	A"	1312	1268	1.92
25	A"	1207	1167	10.33
26	A"	1176	1136	0.07
27	A"	831	803	0.17
28	A"	269	260	2.40
29	A"	216	208	1.28
30	A"	116	112	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.318	1.245	0.000
O2	0.015	0.709	0.000
C3	0.000	-0.707	0.000
C4	-1.443	-1.175	0.000
H5	1.223	2.331	0.000
H6	1.885	0.938	0.892
H7	1.885	0.938	-0.892
H8	0.532	-1.090	-0.886
H9	0.532	-1.090	0.886
H10	-1.497	-2.267	0.000
H11	-1.966	-0.803	0.884
H12	-1.966	-0.803	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4093	2.3557	3.6716	1.0905	1.1002	1.1002	2.6184	2.6184	4.5009	3.9701	3.9701
O2	1.4093		1.4161	2.3820	2.0224	2.0841	2.0841	2.0707	2.0707	3.3376	2.6441	2.6441
C3	2.3557	1.4161		1.5170	3.2752	2.6559	2.6559	1.1021	1.1021	2.1616	2.1577	2.1577
C4	3.6716	2.3820	1.5170		4.4042	4.0414	4.0414	2.1664	2.1664	1.0935	1.0924	1.0924
H5	1.0905	2.0224	3.2752	4.4042		1.7821	1.7821	3.6010	3.6010	5.3419	4.5574	4.5574
H6	1.1002	2.0841	2.6559	4.0414	1.7821		1.7832	3.0170	2.4376	4.7433	4.2258	4.5838
H7	1.1002	2.0841	2.6559	4.0414	1.7821	1.7832		2.4376	3.0170	4.7433	4.5838	4.2258
H8	2.6184	2.0707	1.1021	2.1664	3.6010	3.0170	2.4376		1.7724	2.5071	3.0750	2.5142
H9	2.6184	2.0707	1.1021	2.1664	3.6010	2.4376	3.0170	1.7724		2.5071	2.5142	3.0750
H10	4.5009	3.3376	2.1616	1.0935	5.3419	4.7433	4.7433	2.5071	2.5071		1.7735	1.7735
H11	3.9701	2.6441	2.1577	1.0924	4.5574	4.2258	4.5838	3.0750	2.5142	1.7735		1.7687
H12	3.9701	2.6441	2.1577	1.0924	4.5574	4.5838	4.2258	2.5142	3.0750	1.7735	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.976	O2	C1	H5	107.321
O2	C1	H6	111.710	O2	C1	H7	111.710
O2	C3	C4	108.555	O2	C3	H8	110.002
O2	C3	H9	110.002	C3	C4	H10	110.752
C3	C4	H11	110.506	C3	C4	H12	110.506
C4	C3	H8	110.619	C4	C3	H9	110.619
H5	C1	H6	108.879	H5	C1	H7	108.879
H6	C1	H7	108.273	H8	C3	H9	107.042
H10	C4	H11	108.449	H10	C4	H12	108.449
H11	C4	H12	108.097

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

using model chemistry: B3LYPultrafine/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	-0.414
2	O	-0.333
3	C	-0.185
4	C	-0.624
5	H	0.212
6	H	0.183
7	H	0.183
8	H	0.176
9	H	0.176
10	H	0.201
11	H	0.213
12	H	0.213

	x	y	z	Total
	0.985	-0.673	0.000	1.193
CHELPG
AIM
ESP

	x	y	z
x	6.245	0.750	0.000
y	0.750	6.247	0.000
z	0.000	0.000	5.388

<r²>	103.764
(<r²>)^1/2	10.186

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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