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	hartrees
Energy at 0K	-194.110111
Energy at 298.15K	-194.118931
HF Energy	-194.110111
Nuclear repulsion energy	132.531843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3046	22.41
2	A'	3063	3044	23.17
3	A'	2980	2962	17.85
4	A'	2898	2881	98.15
5	A'	2883	2865	42.65
6	A'	1447	1439	2.91
7	A'	1425	1416	0.76
8	A'	1421	1412	7.63
9	A'	1393	1385	1.32
10	A'	1354	1345	27.23
11	A'	1317	1309	1.37
12	A'	1176	1169	28.07
13	A'	1115	1109	144.79
14	A'	1070	1064	4.27
15	A'	1010	1004	20.27
16	A'	835	830	10.75
17	A'	455	452	0.51
18	A'	280	279	2.57
19	A"	3067	3048	24.70
20	A"	2948	2930	54.09
21	A"	2914	2896	74.77
22	A"	1406	1398	11.95
23	A"	1404	1395	1.64
24	A"	1236	1228	1.51
25	A"	1138	1132	8.05
26	A"	1108	1102	0.03
27	A"	788	783	0.54
28	A"	247	246	1.59
29	A"	200	199	1.05
30	A"	113	113	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.322	1.250	0.000
O2	0.003	0.723	0.000
C3	0.000	-0.705	0.000
C4	-1.440	-1.191	0.000
H5	1.233	2.350	0.000
H6	1.889	0.930	0.903
H7	1.889	0.930	-0.903
H8	0.545	-1.081	-0.898
H9	0.545	-1.081	0.898
H10	-1.466	-2.296	0.000
H11	-1.975	-0.829	0.897
H12	-1.975	-0.829	-0.897

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4203	2.3602	3.6856	1.1037	1.1137	1.1137	2.6162	2.6162	4.5112	3.9989	3.9989
O2	1.4203		1.4284	2.3966	2.0397	2.1018	2.1018	2.0872	2.0872	3.3579	2.6687	2.6687
C3	2.3602	1.4284		1.5193	3.2948	2.6570	2.6570	1.1157	1.1157	2.1638	2.1723	2.1723
C4	3.6856	2.3966	1.5193		4.4363	4.0492	4.0492	2.1813	2.1813	1.1058	1.1053	1.1053
H5	1.1037	2.0397	3.2948	4.4363		1.8066	1.8066	3.6131	3.6131	5.3737	4.6039	4.6039
H6	1.1137	2.1018	2.6570	4.0492	1.8066		1.8066	3.0160	2.4191	4.7419	4.2454	4.6112
H7	1.1137	2.1018	2.6570	4.0492	1.8066	1.8066		2.4191	3.0160	4.7419	4.6112	4.2454
H8	2.6162	2.0872	1.1157	2.1813	3.6131	3.0160	2.4191		1.7958	2.5158	3.1040	2.5327
H9	2.6162	2.0872	1.1157	2.1813	3.6131	2.4191	3.0160	1.7958		2.5158	2.5327	3.1040
H10	4.5112	3.3579	2.1638	1.1058	5.3737	4.7419	4.7419	2.5158	2.5158		1.7936	1.7936
H11	3.9989	2.6687	2.1723	1.1053	4.6039	4.2454	4.6112	3.1040	2.5327	1.7936		1.7933
H12	3.9989	2.6687	2.1723	1.1053	4.6039	4.6112	4.2454	2.5327	3.1040	1.7936	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.892	O2	C1	H5	107.155
O2	C1	H6	111.503	O2	C1	H7	111.503
O2	C3	C4	108.749	O2	C3	H8	109.638
O2	C3	H9	109.638	C3	C4	H10	110.023
C3	C4	H11	110.732	C3	C4	H12	110.732
C4	C3	H8	110.813	C4	C3	H9	110.813
H5	C1	H6	109.119	H5	C1	H7	109.119
H6	C1	H7	108.392	H8	C3	H9	107.172
H10	C4	H11	108.425	H10	C4	H12	108.425
H11	C4	H12	108.433

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.869
2	O	-0.512
3	C	0.954
4	C	0.526
5	H	-0.372
6	H	-0.148
7	H	-0.148
8	H	-0.328
9	H	-0.328
10	H	-0.153
11	H	-0.180
12	H	-0.180

	x	y	z	Total
	0.831	-0.712	0.000	1.094
CHELPG
AIM
ESP

	x	y	z
x	7.892	0.929	0.000
y	0.929	7.717	0.000
z	0.000	0.000	6.579

<r²>	104.891
(<r²>)^1/2	10.242

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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