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	hartrees
Energy at 0K	-194.162536
Energy at 298.15K	-194.171377
HF Energy	-194.162536
Nuclear repulsion energy	132.966065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3027	20.52
2	A'	3043	3023	23.92
3	A'	2974	2955	17.10
4	A'	2892	2873	90.31
5	A'	2872	2853	45.67
6	A'	1469	1460	2.93
7	A'	1450	1441	1.72
8	A'	1443	1434	8.11
9	A'	1416	1407	0.46
10	A'	1366	1357	26.75
11	A'	1341	1332	0.86
12	A'	1185	1178	27.24
13	A'	1115	1108	153.18
14	A'	1077	1070	3.22
15	A'	1005	999	18.64
16	A'	837	832	11.03
17	A'	453	450	0.50
18	A'	279	277	2.59
19	A"	3049	3029	23.63
20	A"	2931	2912	53.79
21	A"	2893	2875	72.09
22	A"	1430	1421	13.23
23	A"	1428	1419	0.47
24	A"	1251	1243	1.52
25	A"	1149	1141	8.37
26	A"	1121	1114	0.07
27	A"	795	790	0.59
28	A"	248	247	1.63
29	A"	203	202	0.75
30	A"	116	115	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.317	1.250	0.000
O2	0.003	0.721	0.000
C3	0.000	-0.703	0.000
C4	-1.435	-1.192	0.000
H5	1.231	2.343	0.000
H6	1.883	0.933	0.897
H7	1.883	0.933	-0.897
H8	0.543	-1.078	-0.892
H9	0.543	-1.078	0.892
H10	-1.462	-2.290	0.000
H11	-1.968	-0.832	0.890
H12	-1.968	-0.832	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4164	2.3552	3.6792	1.0971	1.1070	1.1070	2.6103	2.6103	4.5007	3.9895	3.9895
O2	1.4164		1.4239	2.3933	2.0345	2.0940	2.0940	2.0792	2.0792	3.3490	2.6624	2.6624
C3	2.3552	1.4239		1.5162	3.2855	2.6509	2.6509	1.1092	1.1092	2.1583	2.1638	2.1638
C4	3.6792	2.3933	1.5162		4.4278	4.0413	4.0413	2.1724	2.1724	1.0988	1.0983	1.0983
H5	1.0971	2.0345	3.2855	4.4278		1.7944	1.7944	3.6021	3.6021	5.3594	4.5940	4.5940
H6	1.1070	2.0940	2.6509	4.0413	1.7944		1.7939	3.0069	2.4171	4.7315	4.2363	4.5979
H7	1.1070	2.0940	2.6509	4.0413	1.7944	1.7939		2.4171	3.0069	4.7315	4.5979	4.2363
H8	2.6103	2.0792	1.1092	2.1724	3.6021	3.0069	2.4171		1.7834	2.5067	3.0884	2.5225
H9	2.6103	2.0792	1.1092	2.1724	3.6021	2.4171	3.0069	1.7834		2.5067	2.5225	3.0884
H10	4.5007	3.3490	2.1583	1.0988	5.3594	4.7315	4.7315	2.5067	2.5067		1.7822	1.7822
H11	3.9895	2.6624	2.1638	1.0983	4.5940	4.2363	4.5979	3.0884	2.5225	1.7822		1.7807
H12	3.9895	2.6624	2.1638	1.0983	4.5940	4.5979	4.2363	2.5225	3.0884	1.7822	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.039	O2	C1	H5	107.400
O2	C1	H6	111.578	O2	C1	H7	111.578
O2	C3	C4	108.939	O2	C3	H8	109.709
O2	C3	H9	109.709	C3	C4	H10	110.223
C3	C4	H11	110.692	C3	C4	H12	110.692
C4	C3	H8	110.725	C4	C3	H9	110.725
H5	C1	H6	108.994	H5	C1	H7	108.994
H6	C1	H7	108.241	H8	C3	H9	107.015
H10	C4	H11	108.416	H10	C4	H12	108.416
H11	C4	H12	108.326

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.603
2	O	-0.409
3	C	0.007
4	C	-0.654
5	H	0.240
6	H	0.234
7	H	0.234
8	H	0.178
9	H	0.178
10	H	0.212
11	H	0.190
12	H	0.190

	x	y	z	Total
	0.827	-0.707	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	7.860	0.917	0.000
y	0.917	7.671	0.000
z	0.000	0.000	6.551

<r²>	104.400
(<r²>)^1/2	10.218

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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