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	hartrees
Energy at 0K	-194.268868
Energy at 298.15K	-194.277838
HF Energy	-194.268868
Nuclear repulsion energy	133.722344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3151	24.23
2	A'	3142	3142	21.00
3	A'	3060	3060	14.33
4	A'	3018	3018	88.33
5	A'	3008	3008	29.63
6	A'	1500	1500	4.46
7	A'	1480	1480	5.53
8	A'	1472	1472	3.63
9	A'	1457	1457	1.82
10	A'	1413	1413	30.85
11	A'	1366	1366	0.51
12	A'	1249	1249	85.52
13	A'	1203	1203	97.99
14	A'	1113	1113	3.74
15	A'	1069	1069	19.63
16	A'	880	880	7.69
17	A'	477	477	0.75
18	A'	295	295	2.90
19	A"	3149	3149	23.70
20	A"	3068	3068	48.42
21	A"	3044	3044	59.62
22	A"	1466	1466	9.51
23	A"	1454	1454	5.36
24	A"	1289	1289	1.84
25	A"	1187	1187	8.51
26	A"	1155	1155	0.15
27	A"	809	809	0.33
28	A"	252	252	2.81
29	A"	204	204	0.69
30	A"	123	123	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.315	1.232	0.000
O2	0.007	0.716	0.000
C3	0.000	-0.696	0.000
C4	-1.436	-1.176	0.000
H5	1.240	2.324	0.000
H6	1.871	0.907	0.896
H7	1.871	0.907	-0.896
H8	0.537	-1.069	-0.891
H9	0.537	-1.069	0.891
H10	-1.468	-2.272	0.000
H11	-1.959	-0.808	0.890
H12	-1.959	-0.808	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4065	2.3342	3.6564	1.0946	1.1033	1.1033	2.5871	2.5871	4.4753	3.9593	3.9593
O2	1.4065		1.4120	2.3793	2.0268	2.0774	2.0774	2.0639	2.0639	3.3322	2.6419	2.6419
C3	2.3342	1.4120		1.5141	3.2651	2.6221	2.6221	1.1052	1.1052	2.1538	2.1548	2.1548
C4	3.6564	2.3793	1.5141		4.4062	4.0103	4.0103	2.1680	2.1680	1.0967	1.0962	1.0962
H5	1.0946	2.0268	3.2651	4.4062		1.7913	1.7913	3.5776	3.5776	5.3350	4.5649	4.5649
H6	1.1033	2.0774	2.6221	4.0103	1.7913		1.7914	2.9793	2.3841	4.6972	4.1971	4.5612
H7	1.1033	2.0774	2.6221	4.0103	1.7913	1.7914		2.3841	2.9793	4.6972	4.5612	4.1971
H8	2.5871	2.0639	1.1052	2.1680	3.5776	2.9793	2.3841		1.7820	2.5028	3.0780	2.5102
H9	2.5871	2.0639	1.1052	2.1680	3.5776	2.3841	2.9793	1.7820		2.5028	2.5102	3.0780
H10	4.4753	3.3322	2.1538	1.0967	5.3350	4.6972	4.6972	2.5028	2.5028		1.7828	1.7828
H11	3.9593	2.6419	2.1548	1.0962	4.5649	4.1971	4.5612	3.0780	2.5102	1.7828		1.7804
H12	3.9593	2.6419	2.1548	1.0962	4.5649	4.5612	4.1971	2.5102	3.0780	1.7828	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.824	O2	C1	H5	107.612
O2	C1	H6	111.147	O2	C1	H7	111.147
O2	C3	C4	108.757	O2	C3	H8	109.551
O2	C3	H9	109.551	C3	C4	H10	110.140
C3	C4	H11	110.250	C3	C4	H12	110.250
C4	C3	H8	110.759	C4	C3	H9	110.759
H5	C1	H6	109.177	H5	C1	H7	109.177
H6	C1	H7	108.545	H8	C3	H9	107.448
H10	C4	H11	108.776	H10	C4	H12	108.776
H11	C4	H12	108.605

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

using model chemistry: M06-2X/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	1.007
2	O	-0.526
3	C	1.057
4	C	0.652
5	H	-0.402
6	H	-0.186
7	H	-0.186
8	H	-0.405
9	H	-0.405
10	H	-0.171
11	H	-0.217
12	H	-0.217

	x	y	z	Total
	0.946	-0.750	0.000	1.207
CHELPG
AIM
ESP

	x	y	z
x	7.235	0.815	0.000
y	0.815	7.143	0.000
z	0.000	0.000	6.118

<r²>	103.081
(<r²>)^1/2	10.153

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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