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	hartrees
Energy at 0K	-194.162527
Energy at 298.15K	-194.171371
HF Energy	-194.162527
Nuclear repulsion energy	132.962963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3013	20.56
2	A'	3043	3009	23.91
3	A'	2974	2941	17.09
4	A'	2892	2859	90.61
5	A'	2872	2840	45.47
6	A'	1469	1453	2.98
7	A'	1450	1434	1.70
8	A'	1443	1427	8.18
9	A'	1416	1400	0.36
10	A'	1366	1350	26.58
11	A'	1341	1326	1.32
12	A'	1185	1172	26.95
13	A'	1113	1101	153.16
14	A'	1077	1065	3.32
15	A'	1005	994	18.61
16	A'	837	828	11.05
17	A'	452	447	0.51
18	A'	279	276	2.62
19	A"	3048	3014	23.68
20	A"	2931	2898	53.96
21	A"	2893	2861	71.88
22	A"	1430	1414	13.40
23	A"	1428	1412	0.31
24	A"	1249	1235	1.53
25	A"	1149	1136	8.37
26	A"	1121	1108	0.06
27	A"	794	785	0.59
28	A"	250	247	1.60
29	A"	204	202	0.84
30	A"	115	114	2.43

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	1.230	2.344	0.000
H6	1.883	0.933	0.897
H7	1.883	0.933	-0.897
H8	0.542	-1.078	-0.892
H9	0.542	-1.078	0.892
H10	-1.461	-2.291	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	2.3554	3.6793	1.0971	1.1070	1.1070	2.6108	2.6108	4.5006	3.9899	3.9899
O2	1.4164		1.4239	2.3934	2.0344	2.0940	2.0940	2.0794	2.0794	3.3489	2.6628	2.6628
C3	2.3554	1.4239		1.5162	3.2855	2.6511	2.6511	1.1092	1.1092	2.1579	2.1639	2.1639
C4	3.6793	2.3934	1.5162		4.4278	4.0415	4.0415	2.1722	2.1722	1.0988	1.0983	1.0983
H5	1.0971	2.0344	3.2855	4.4278		1.7944	1.7944	3.6025	3.6025	5.3593	4.5943	4.5943
H6	1.1070	2.0940	2.6511	4.0415	1.7944		1.7941	3.0074	2.4176	4.7313	4.2366	4.5982
H7	1.1070	2.0940	2.6511	4.0415	1.7944	1.7941		2.4176	3.0074	4.7313	4.5982	4.2366
H8	2.6108	2.0794	1.1092	2.1722	3.6025	3.0074	2.4176		1.7836	2.5060	3.0884	2.5222
H9	2.6108	2.0794	1.1092	2.1722	3.6025	2.4176	3.0074	1.7836		2.5060	2.5222	3.0884
H10	4.5006	3.3489	2.1579	1.0988	5.3593	4.7313	4.7313	2.5060	2.5060		1.7822	1.7822
H11	3.9899	2.6628	2.1639	1.0983	4.5943	4.2366	4.5982	3.0884	2.5222	1.7822		1.7808
H12	3.9899	2.6628	2.1639	1.0983	4.5943	4.5982	4.2366	2.5222	3.0884	1.7822	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.047	O2	C1	H5	107.393
O2	C1	H6	111.574	O2	C1	H7	111.574
O2	C3	C4	108.947	O2	C3	H8	109.719
O2	C3	H9	109.719	C3	C4	H10	110.199
C3	C4	H11	110.700	C3	C4	H12	110.700
C4	C3	H8	110.705	C4	C3	H9	110.705
H5	C1	H6	108.995	H5	C1	H7	108.995
H6	C1	H7	108.255	H8	C3	H9	107.027
H10	C4	H11	108.414	H10	C4	H12	108.414
H11	C4	H12	108.338

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

using model chemistry: PBEPBEultrafine/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	0.179
9	H	0.179
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	7.672	0.000
z	0.000	0.000	6.552

<r²>	104.407
(<r²>)^1/2	10.218

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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