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	hartrees
Energy at 0K	-194.298063
Energy at 298.15K	-194.307014
HF Energy	-194.298063
Nuclear repulsion energy	133.710101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3012	29.81
2	A'	3158	3009	27.15
3	A'	3074	2928	20.07
4	A'	2997	2855	101.34
5	A'	2984	2843	40.40
6	A'	1543	1470	2.33
7	A'	1515	1443	1.13
8	A'	1511	1439	11.13
9	A'	1491	1420	0.59
10	A'	1441	1373	38.60
11	A'	1401	1334	1.94
12	A'	1255	1196	75.66
13	A'	1199	1142	120.96
14	A'	1126	1073	5.63
15	A'	1056	1006	20.36
16	A'	882	841	10.98
17	A'	475	453	0.58
18	A'	294	280	2.97
19	A"	3164	3014	28.01
20	A"	3051	2906	57.22
21	A"	3020	2877	79.48
22	A"	1495	1424	10.15
23	A"	1489	1418	6.02
24	A"	1307	1245	2.50
25	A"	1206	1148	10.88
26	A"	1175	1119	0.06
27	A"	832	792	0.32
28	A"	254	242	2.44
29	A"	196	187	1.88
30	A"	111	106	3.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.263	1.294	0.000
O2	0.000	0.700	0.000
C3	0.026	-0.715	0.000
C4	-1.399	-1.212	0.000
H5	1.110	2.375	0.000
H6	1.844	1.016	0.894
H7	1.844	1.016	-0.894
H8	0.562	-1.089	-0.887
H9	0.562	-1.089	0.887
H10	-1.415	-2.308	0.000
H11	-1.925	-0.857	0.889
H12	-1.925	-0.857	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3958	2.3591	3.6558	1.0920	1.1014	1.1014	2.6377	2.6377	4.4885	3.9468	3.9468
O2	1.3958		1.4150	2.3690	2.0092	2.0737	2.0737	2.0746	2.0746	3.3243	2.6300	2.6300
C3	2.3591	1.4150		1.5088	3.2743	2.6652	2.6652	1.1021	1.1021	2.1483	2.1483	2.1483
C4	3.6558	2.3690	1.5088		4.3770	4.0351	4.0351	2.1554	2.1554	1.0960	1.0923	1.0923
H5	1.0920	2.0092	3.2743	4.3770		1.7842	1.7842	3.6176	3.6176	5.3202	4.5210	4.5210
H6	1.1014	2.0737	2.6652	4.0351	1.7842		1.7873	3.0414	2.4655	4.7409	4.2089	4.5707
H7	1.1014	2.0737	2.6652	4.0351	1.7842	1.7873		2.4655	3.0414	4.7409	4.5707	4.2089
H8	2.6377	2.0746	1.1021	2.1554	3.6176	3.0414	2.4655		1.7744	2.4863	3.0646	2.4977
H9	2.6377	2.0746	1.1021	2.1554	3.6176	2.4655	3.0414	1.7744		2.4863	2.4977	3.0646
H10	4.4885	3.3243	2.1483	1.0960	5.3202	4.7409	4.7409	2.4863	2.4863		1.7767	1.7767
H11	3.9468	2.6300	2.1483	1.0923	4.5210	4.2089	4.5707	3.0646	2.4977	1.7767		1.7771
H12	3.9468	2.6300	2.1483	1.0923	4.5210	4.5707	4.2089	2.4977	3.0646	1.7767	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.131	O2	C1	H5	107.095
O2	C1	H6	111.741	O2	C1	H7	111.741
O2	C3	C4	108.201	O2	C3	H8	110.396
O2	C3	H9	110.396	C3	C4	H10	110.117
C3	C4	H11	110.338	C3	C4	H12	110.338
C4	C3	H8	110.317	C4	C3	H9	110.317
H5	C1	H6	108.864	H5	C1	H7	108.864
H6	C1	H7	108.460	H8	C3	H9	107.225
H10	C4	H11	108.566	H10	C4	H12	108.566
H11	C4	H12	108.867

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

using model chemistry: wB97X-D/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	-0.199
2	O	-0.351
3	C	-0.035
4	C	-0.583
5	H	0.157
6	H	0.130
7	H	0.130
8	H	0.126
9	H	0.126
10	H	0.155
11	H	0.172
12	H	0.172

	x	y	z	Total
	1.077	-0.815	0.000	1.351
CHELPG
AIM
ESP

	x	y	z
x	6.444	0.621	0.000
y	0.621	6.409	0.000
z	0.000	0.000	5.638

<r²>	103.200
(<r²>)^1/2	10.159

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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