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	hartrees
Energy at 0K	-194.082891
Energy at 298.15K	-194.091784
HF Energy	-194.082891
Nuclear repulsion energy	132.860015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3026	23.36
2	A'	3066	3016	30.79
3	A'	2997	2947	16.03
4	A'	2904	2856	89.04
5	A'	2881	2833	43.09
6	A'	1515	1490	0.87
7	A'	1489	1465	2.83
8	A'	1481	1456	9.67
9	A'	1452	1428	0.22
10	A'	1399	1376	37.57
11	A'	1366	1344	7.26
12	A'	1206	1186	39.30
13	A'	1142	1123	136.58
14	A'	1096	1078	4.70
15	A'	1021	1004	16.34
16	A'	855	841	9.56
17	A'	458	451	0.50
18	A'	281	277	2.72
19	A"	3079	3028	25.31
20	A"	2943	2894	66.67
21	A"	2906	2858	86.67
22	A"	1466	1442	6.89
23	A"	1462	1438	4.25
24	A"	1266	1245	1.00
25	A"	1175	1156	8.46
26	A"	1140	1121	0.32
27	A"	808	795	0.75
28	A"	268	264	2.11
29	A"	218	214	0.75
30	A"	118	116	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.323	1.237	0.000
O2	0.008	0.719	0.000
C3	0.000	-0.703	0.000
C4	-1.446	-1.177	0.000
H5	1.241	2.336	0.000
H6	1.897	0.921	0.899
H7	1.897	0.921	-0.899
H8	0.540	-1.092	-0.894
H9	0.540	-1.092	0.894
H10	-1.490	-2.279	0.000
H11	-1.974	-0.805	0.893
H12	-1.974	-0.805	-0.893

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4142	2.3484	3.6739	1.1018	1.1124	1.1124	2.6147	2.6147	4.5038	3.9805	3.9805
O2	1.4142		1.4216	2.3890	2.0338	2.1018	2.1018	2.0882	2.0882	3.3516	2.6549	2.6549
C3	2.3484	1.4216		1.5217	3.2823	2.6533	2.6533	1.1144	1.1144	2.1696	2.1694	2.1694
C4	3.6739	2.3890	1.5217		4.4228	4.0472	4.0472	2.1793	2.1793	1.1030	1.1025	1.1025
H5	1.1018	2.0338	3.2823	4.4228		1.8006	1.8006	3.6110	3.6110	5.3630	4.5829	4.5829
H6	1.1124	2.1018	2.6533	4.0472	1.8006		1.7983	3.0173	2.4267	4.7454	4.2381	4.6015
H7	1.1124	2.1018	2.6533	4.0472	1.8006	1.7983		2.4267	3.0173	4.7454	4.6015	4.2381
H8	2.6147	2.0882	1.1144	2.1793	3.6110	3.0173	2.4267		1.7879	2.5164	3.0979	2.5304
H9	2.6147	2.0882	1.1144	2.1793	3.6110	2.4267	3.0173	1.7879		2.5164	2.5304	3.0979
H10	4.5038	3.3516	2.1696	1.1030	5.3630	4.7454	4.7454	2.5164	2.5164		1.7902	1.7902
H11	3.9805	2.6549	2.1694	1.1025	4.5829	4.2381	4.6015	3.0979	2.5304	1.7902		1.7863
H12	3.9805	2.6549	2.1694	1.1025	4.5829	4.6015	4.2381	2.5304	3.0979	1.7902	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.809	O2	C1	H5	107.219
O2	C1	H6	112.026	O2	C1	H7	112.026
O2	C3	C4	108.476	O2	C3	H8	110.267
O2	C3	H9	110.267	C3	C4	H10	110.493
C3	C4	H11	110.504	C3	C4	H12	110.504
C4	C3	H8	110.576	C4	C3	H9	110.576
H5	C1	H6	108.816	H5	C1	H7	108.816
H6	C1	H7	107.858	H8	C3	H9	106.683
H10	C4	H11	108.526	H10	C4	H12	108.526
H11	C4	H12	108.216

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.248
2	O	-0.406
3	C	-0.054
4	C	-0.496
5	H	0.169
6	H	0.138
7	H	0.138
8	H	0.129
9	H	0.129
10	H	0.157
11	H	0.172
12	H	0.172

	x	y	z	Total
	0.835	-0.647	0.000	1.056
CHELPG
AIM
ESP

	x	y	z
x	5.999	0.800	0.000
y	0.800	6.108	0.000
z	0.000	0.000	5.175

<r²>	103.887
(<r²>)^1/2	10.193

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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