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	hartrees
Energy at 0K	-194.260719
Energy at 298.15K	-194.269651
HF Energy	-194.260719
Nuclear repulsion energy	133.918694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3026	30.24
2	A'	3159	3026	19.34
3	A'	3072	2943	17.51
4	A'	3001	2875	90.10
5	A'	2986	2861	40.35
6	A'	1503	1440	3.16
7	A'	1478	1416	3.28
8	A'	1475	1412	4.87
9	A'	1451	1390	1.94
10	A'	1411	1352	29.84
11	A'	1367	1309	1.19
12	A'	1233	1182	66.28
13	A'	1187	1137	123.97
14	A'	1111	1064	3.26
15	A'	1059	1014	21.10
16	A'	875	838	9.22
17	A'	465	445	0.64
18	A'	286	273	2.62
19	A"	3162	3029	25.81
20	A"	3056	2927	53.05
21	A"	3021	2893	66.28
22	A"	1461	1400	9.89
23	A"	1455	1394	4.06
24	A"	1286	1232	1.94
25	A"	1184	1134	8.75
26	A"	1153	1104	0.06
27	A"	813	779	0.46
28	A"	254	244	1.75
29	A"	204	196	1.24
30	A"	115	111	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	1.238	0.000
O2	0.007	0.713	0.000
C3	0.000	-0.697	0.000
C4	-1.429	-1.178	0.000
H5	1.225	2.328	0.000
H6	1.870	0.921	0.894
H7	1.870	0.921	-0.894
H8	0.538	-1.071	-0.888
H9	0.538	-1.071	0.888
H10	-1.458	-2.273	0.000
H11	-1.957	-0.816	0.888
H12	-1.957	-0.816	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4029	2.3351	3.6510	1.0932	1.1023	1.1023	2.5909	2.5909	4.4699	3.9588	3.9588
O2	1.4029		1.4098	2.3749	2.0222	2.0768	2.0768	2.0628	2.0628	3.3266	2.6433	2.6433
C3	2.3351	1.4098		1.5081	3.2628	2.6291	2.6291	1.1041	1.1041	2.1477	2.1527	2.1527
C4	3.6510	2.3749	1.5081		4.3971	4.0112	4.0112	2.1612	2.1612	1.0954	1.0948	1.0948
H5	1.0932	2.0222	3.2628	4.3971		1.7875	1.7875	3.5795	3.5795	5.3261	4.5606	4.5606
H6	1.1023	2.0768	2.6291	4.0112	1.7875		1.7877	2.9863	2.3962	4.6988	4.2032	4.5653
H7	1.1023	2.0768	2.6291	4.0112	1.7875	1.7877		2.3962	2.9863	4.6988	4.5653	4.2032
H8	2.5909	2.0628	1.1041	2.1612	3.5795	2.9863	2.3962		1.7766	2.4939	3.0737	2.5084
H9	2.5909	2.0628	1.1041	2.1612	3.5795	2.3962	2.9863	1.7766		2.4939	2.5084	3.0737
H10	4.4699	3.3266	2.1477	1.0954	5.3261	4.6988	4.6988	2.4939	2.4939		1.7777	1.7777
H11	3.9588	2.6433	2.1527	1.0948	4.5606	4.2032	4.5653	3.0737	2.5084	1.7777		1.7761
H12	3.9588	2.6433	2.1527	1.0948	4.5606	4.5653	4.2032	2.5084	3.0737	1.7777	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.236	O2	C1	H5	107.565
O2	C1	H6	111.424	O2	C1	H7	111.424
O2	C3	C4	108.913	O2	C3	H8	109.684
O2	C3	H9	109.684	C3	C4	H10	110.149
C3	C4	H11	110.585	C3	C4	H12	110.585
C4	C3	H8	110.703	C4	C3	H9	110.703
H5	C1	H6	109.005	H5	C1	H7	109.005
H6	C1	H7	108.366	H8	C3	H9	107.135
H10	C4	H11	108.518	H10	C4	H12	108.518
H11	C4	H12	108.420

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

using model chemistry: B1B95/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	0.913
2	O	-0.573
3	C	0.917
4	C	0.521
5	H	-0.371
6	H	-0.150
7	H	-0.150
8	H	-0.319
9	H	-0.319
10	H	-0.135
11	H	-0.167
12	H	-0.167

	x	y	z	Total
	0.900	-0.735	0.000	1.162
CHELPG
AIM
ESP

	x	y	z
x	7.329	0.834	0.000
y	0.834	7.193	0.000
z	0.000	0.000	6.173

<r²>	102.892
(<r²>)^1/2	10.144

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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