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	hartrees
Energy at 0K	-193.047980
Energy at 298.15K	-193.056932
HF Energy	-193.047980
Nuclear repulsion energy	132.186312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3040	18.34
2	A'	3153	3028	24.32
3	A'	3084	2962	10.96
4	A'	3006	2887	67.02
5	A'	2996	2878	23.27
6	A'	1593	1530	1.76
7	A'	1575	1513	6.59
8	A'	1565	1503	12.11
9	A'	1510	1450	0.37
10	A'	1455	1397	18.74
11	A'	1425	1368	22.35
12	A'	1223	1175	28.21
13	A'	1138	1093	92.98
14	A'	1127	1082	15.15
15	A'	1024	983	7.71
16	A'	860	826	8.36
17	A'	458	440	1.31
18	A'	276	265	4.47
19	A"	3170	3044	19.86
20	A"	3048	2928	62.40
21	A"	3030	2910	62.58
22	A"	1549	1488	10.69
23	A"	1546	1484	6.23
24	A"	1325	1272	0.00
25	A"	1205	1157	8.16
26	A"	1162	1116	0.43
27	A"	865	831	1.96
28	A"	264	253	3.22
29	A"	214	206	0.39
30	A"	116	111	4.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.344	1.244	0.000
O2	0.000	0.716	0.000
C3	0.003	-0.733	0.000
C4	-1.457	-1.163	0.000
H5	1.249	2.333	0.000
H6	1.910	0.932	0.892
H7	1.910	0.932	-0.892
H8	0.525	-1.121	-0.890
H9	0.525	-1.121	0.890
H10	-1.542	-2.255	0.000
H11	-1.955	-0.761	0.888
H12	-1.955	-0.761	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4437	2.3889	3.6932	1.0927	1.1017	1.1017	2.6568	2.6568	4.5354	3.9615	3.9615
O2	1.4437		1.4490	2.3781	2.0426	2.1193	2.1193	2.1081	2.1081	3.3473	2.6067	2.6067
C3	2.3889	1.4490		1.5219	3.3091	2.6845	2.6845	1.1026	1.1026	2.1685	2.1499	2.1499
C4	3.6932	2.3781	1.5219		4.4207	4.0652	4.0652	2.1730	2.1730	1.0949	1.0941	1.0941
H5	1.0927	2.0426	3.3091	4.4207		1.7874	1.7874	3.6397	3.6397	5.3696	4.5417	4.5417
H6	1.1017	2.1193	2.6845	4.0652	1.7874		1.7834	3.0515	2.4773	4.7823	4.2204	4.5801
H7	1.1017	2.1193	2.6845	4.0652	1.7874	1.7834		2.4773	3.0515	4.7823	4.5801	4.2204
H8	2.6568	2.1081	1.1026	2.1730	3.6397	3.0515	2.4773		1.7803	2.5196	3.0724	2.5058
H9	2.6568	2.1081	1.1026	2.1730	3.6397	2.4773	3.0515	1.7803		2.5196	2.5058	3.0724
H10	4.5354	3.3473	2.1685	1.0949	5.3696	4.7823	4.7823	2.5196	2.5196		1.7855	1.7855
H11	3.9615	2.6067	2.1499	1.0941	4.5417	4.2204	4.5801	3.0724	2.5058	1.7855		1.7753
H12	3.9615	2.6067	2.1499	1.0941	4.5417	4.5801	4.2204	2.5058	3.0724	1.7855	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.347	O2	C1	H5	106.458
O2	C1	H6	112.037	O2	C1	H7	112.037
O2	C3	C4	106.319	O2	C3	H8	110.685
O2	C3	H9	110.685	C3	C4	H10	110.869
C3	C4	H11	109.441	C3	C4	H12	109.441
C4	C3	H8	110.760	C4	C3	H9	110.760
H5	C1	H6	109.085	H5	C1	H7	109.085
H6	C1	H7	108.073	H8	C3	H9	107.665
H10	C4	H11	109.305	H10	C4	H12	109.305
H11	C4	H12	108.440

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

using model chemistry: PBE1PBE/3-21G

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	-0.373
2	O	-0.494
3	C	-0.168
4	C	-0.650
5	H	0.229
6	H	0.194
7	H	0.194
8	H	0.197
9	H	0.197
10	H	0.209
11	H	0.233
12	H	0.233

	x	y	z	Total
	1.178	-0.791	0.000	1.419
CHELPG
AIM
ESP

	x	y	z
x	5.421	0.765	0.000
y	0.765	5.594	0.000
z	0.000	0.000	4.652

<r²>	104.343
(<r²>)^1/2	10.215

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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