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	hartrees
Energy at 0K	-194.107734
Energy at 298.15K	-194.116731
HF Energy	-193.920075
Nuclear repulsion energy	133.530846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3015	32.83
2	A'	3170	3009	26.81
3	A'	3093	2936	15.84
4	A'	3026	2873	77.37
5	A'	3007	2854	38.16
6	A'	1584	1503	0.55
7	A'	1557	1478	4.46
8	A'	1551	1472	5.98
9	A'	1521	1443	0.33
10	A'	1470	1395	36.76
11	A'	1436	1363	11.27
12	A'	1262	1198	43.30
13	A'	1181	1121	134.12
14	A'	1142	1084	4.80
15	A'	1052	999	15.96
16	A'	886	841	12.13
17	A'	473	449	0.62
18	A'	292	277	2.90
19	A"	3178	3017	27.80
20	A"	3074	2918	67.04
21	A"	3038	2884	74.40
22	A"	1537	1459	6.43
23	A"	1535	1457	2.61
24	A"	1325	1258	1.08
25	A"	1229	1167	10.12
26	A"	1192	1132	0.01
27	A"	843	800	0.24
28	A"	273	259	2.32
29	A"	218	207	1.31
30	A"	117	111	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	-1.235	0.000
O2	-0.011	-0.711	0.000
C3	0.000	0.706	0.000
C4	1.445	1.168	0.000
H5	-1.235	-2.322	0.000
H6	-1.885	-0.921	0.891
H7	-1.885	-0.921	-0.891
H8	-0.532	1.088	-0.886
H9	-0.532	1.088	0.886
H10	1.500	2.260	0.000
H11	1.962	0.792	0.885
H12	1.962	0.792	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4126	2.3492	3.6652	1.0907	1.0994	1.0994	2.6093	2.6093	4.4925	3.9604	3.9604
O2	1.4126		1.4177	2.3772	2.0229	2.0854	2.0854	2.0723	2.0723	3.3334	2.6340	2.6340
C3	2.3492	1.4177		1.5167	3.2704	2.6444	2.6444	1.1015	1.1015	2.1595	2.1544	2.1544
C4	3.6652	2.3772	1.5167		4.4000	4.0300	4.0300	2.1672	2.1672	1.0934	1.0922	1.0922
H5	1.0907	2.0229	3.2704	4.4000		1.7835	1.7835	3.5930	3.5930	5.3360	4.5500	4.5500
H6	1.0994	2.0854	2.6444	4.0300	1.7835		1.7824	3.0041	2.4220	4.7292	4.2109	4.5704
H7	1.0994	2.0854	2.6444	4.0300	1.7835	1.7824		2.4220	3.0041	4.7292	4.5704	4.2109
H8	2.6093	2.0723	1.1015	2.1672	3.5930	3.0041	2.4220		1.7719	2.5069	3.0731	2.5112
H9	2.6093	2.0723	1.1015	2.1672	3.5930	2.4220	3.0041	1.7719		2.5069	2.5112	3.0731
H10	4.4925	3.3334	2.1595	1.0934	5.3360	4.7292	4.7292	2.5069	2.5069		1.7753	1.7753
H11	3.9604	2.6340	2.1544	1.0922	4.5500	4.2109	4.5704	3.0731	2.5112	1.7753		1.7708
H12	3.9604	2.6340	2.1544	1.0922	4.5500	4.5704	4.2109	2.5112	3.0731	1.7753	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.200	O2	C1	H5	107.121
O2	C1	H6	111.628	O2	C1	H7	111.628
O2	C3	C4	108.163	O2	C3	H8	110.059
O2	C3	H9	110.059	C3	C4	H10	110.614
C3	C4	H11	110.278	C3	C4	H12	110.278
C4	C3	H8	110.740	C4	C3	H9	110.740
H5	C1	H6	109.048	H5	C1	H7	109.048
H6	C1	H7	108.313	H8	C3	H9	107.087
H10	C4	H11	108.643	H10	C4	H12	108.643
H11	C4	H12	108.325

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

using model chemistry: B2PLYP/6-31G*

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	-0.194
2	O	-0.480
3	C	-0.011
4	C	-0.467
5	H	0.164
6	H	0.133
7	H	0.133
8	H	0.124
9	H	0.124
10	H	0.148
11	H	0.165
12	H	0.165

	x	y	z	Total
	-0.983	0.704	0.000	1.209
CHELPG
AIM
ESP

	x	y	z
x	5.634	0.682	0.000
y	0.682	5.796	0.000
z	0.000	0.000	4.970

<r²>	103.168
(<r²>)^1/2	10.157

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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