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	hartrees
Energy at 0K	-193.230729
Energy at 298.15K	-193.239667
HF Energy	-193.230729
Nuclear repulsion energy	132.175559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3009	19.50
2	A'	3158	2999	25.13
3	A'	3089	2934	11.59
4	A'	3014	2862	68.52
5	A'	3004	2852	23.50
6	A'	1598	1518	1.61
7	A'	1580	1501	6.52
8	A'	1570	1491	12.12
9	A'	1515	1438	0.38
10	A'	1460	1387	17.59
11	A'	1429	1357	23.47
12	A'	1226	1164	26.58
13	A'	1136	1078	71.07
14	A'	1128	1071	39.24
15	A'	1021	969	7.31
16	A'	858	815	8.67
17	A'	457	434	1.29
18	A'	276	262	4.47
19	A"	3174	3014	21.07
20	A"	3055	2901	64.33
21	A"	3038	2885	63.12
22	A"	1555	1477	10.28
23	A"	1551	1473	6.21
24	A"	1329	1262	0.00
25	A"	1207	1146	8.13
26	A"	1165	1106	0.39
27	A"	867	824	1.94
28	A"	263	249	3.18
29	A"	213	203	0.48
30	A"	115	109	4.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	1.248	0.000
O2	0.000	0.716	0.000
C3	0.003	-0.734	0.000
C4	-1.456	-1.166	0.000
H5	1.243	2.335	0.000
H6	1.909	0.939	0.891
H7	1.909	0.939	-0.891
H8	0.524	-1.121	-0.889
H9	0.524	-1.121	0.889
H10	-1.539	-2.256	0.000
H11	-1.954	-0.766	0.887
H12	-1.954	-0.766	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4443	2.3921	3.6962	1.0914	1.1001	1.1001	2.6598	2.6598	4.5374	3.9639	3.9639
O2	1.4443		1.4497	2.3794	2.0415	2.1186	2.1186	2.1073	2.1073	3.3472	2.6079	2.6079
C3	2.3921	1.4497		1.5223	3.3099	2.6877	2.6877	1.1010	1.1010	2.1675	2.1494	2.1494
C4	3.6962	2.3794	1.5223		4.4209	4.0682	4.0682	2.1717	2.1717	1.0937	1.0928	1.0928
H5	1.0914	2.0415	3.3099	4.4209		1.7850	1.7850	3.6405	3.6405	5.3689	4.5417	4.5417
H6	1.1001	2.1186	2.6877	4.0682	1.7850		1.7815	3.0544	2.4822	4.7849	4.2230	4.5818
H7	1.1001	2.1186	2.6877	4.0682	1.7850	1.7815		2.4822	3.0544	4.7849	4.5818	4.2230
H8	2.6598	2.1073	1.1010	2.1717	3.6405	3.0544	2.4822		1.7782	2.5176	3.0700	2.5043
H9	2.6598	2.1073	1.1010	2.1717	3.6405	2.4822	3.0544	1.7782		2.5176	2.5043	3.0700
H10	4.5374	3.3472	2.1675	1.0937	5.3689	4.7849	4.7849	2.5176	2.5176		1.7833	1.7833
H11	3.9639	2.6079	2.1494	1.0928	4.5417	4.2230	4.5818	3.0700	2.5043	1.7833		1.7733
H12	3.9639	2.6079	2.1494	1.0928	4.5417	4.5818	4.2230	2.5043	3.0700	1.7833	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.493	O2	C1	H5	106.408
O2	C1	H6	112.034	O2	C1	H7	112.034
O2	C3	C4	106.352	O2	C3	H8	110.672
O2	C3	H9	110.672	C3	C4	H10	110.839
C3	C4	H11	109.461	C3	C4	H12	109.461
C4	C3	H8	110.732	C4	C3	H9	110.732
H5	C1	H6	109.084	H5	C1	H7	109.084
H6	C1	H7	108.130	H8	C3	H9	107.713
H10	C4	H11	109.294	H10	C4	H12	109.294
H11	C4	H12	108.453

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

using model chemistry: mPW1PW91/3-21G*

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	-0.370
2	O	-0.497
3	C	-0.165
4	C	-0.646
5	H	0.228
6	H	0.193
7	H	0.193
8	H	0.196
9	H	0.196
10	H	0.208
11	H	0.232
12	H	0.232

	x	y	z	Total
	1.190	-0.796	0.000	1.431
CHELPG
AIM
ESP

	x	y	z
x	5.407	0.767	0.000
y	0.767	5.584	0.000
z	0.000	0.000	4.638

<r²>	104.374
(<r²>)^1/2	10.216

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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