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	hartrees
Energy at 0K	-194.306053
Energy at 298.15K	-194.315027
HF Energy	-194.306053
Nuclear repulsion energy	134.285799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3015	28.72
2	A'	3150	3014	23.92
3	A'	3072	2939	16.58
4	A'	2997	2868	86.34
5	A'	2980	2851	40.61
6	A'	1536	1469	2.37
7	A'	1508	1443	3.89
8	A'	1502	1437	6.98
9	A'	1482	1418	0.44
10	A'	1435	1373	34.69
11	A'	1398	1338	1.49
12	A'	1245	1192	52.12
13	A'	1185	1134	140.31
14	A'	1123	1075	4.58
15	A'	1054	1009	20.54
16	A'	880	842	11.66
17	A'	466	446	0.59
18	A'	285	273	2.75
19	A"	3155	3019	26.29
20	A"	3044	2913	59.83
21	A"	3008	2879	71.24
22	A"	1486	1422	10.46
23	A"	1484	1420	3.71
24	A"	1304	1248	2.05
25	A"	1201	1149	9.26
26	A"	1170	1119	0.26
27	A"	825	790	0.35
28	A"	265	254	2.20
29	A"	213	204	1.36
30	A"	116	111	2.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.307	1.234	0.000
O2	0.008	0.711	0.000
C3	0.000	-0.695	0.000
C4	-1.428	-1.175	0.000
H5	1.225	2.318	0.000
H6	1.868	0.922	0.888
H7	1.868	0.922	-0.888
H8	0.533	-1.073	-0.883
H9	0.533	-1.073	0.883
H10	-1.462	-2.264	0.000
H11	-1.952	-0.813	0.882
H12	-1.952	-0.813	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4001	2.3306	3.6444	1.0869	1.0964	1.0964	2.5887	2.5887	4.4615	3.9486	3.9486
O2	1.4001		1.4066	2.3704	2.0163	2.0722	2.0722	2.0586	2.0586	3.3184	2.6353	2.6353
C3	2.3306	1.4066		1.5060	3.2535	2.6261	2.6261	1.0984	1.0984	2.1443	2.1455	2.1455
C4	3.6444	2.3704	1.5060		4.3867	4.0063	4.0063	2.1528	2.1528	1.0892	1.0884	1.0884
H5	1.0869	2.0163	3.2535	4.3867		1.7753	1.7753	3.5720	3.5720	5.3122	4.5479	4.5479
H6	1.0964	2.0722	2.6261	4.0063	1.7753		1.7768	2.9834	2.4005	4.6938	4.1961	4.5544
H7	1.0964	2.0722	2.6261	4.0063	1.7753	1.7768		2.4005	2.9834	4.6938	4.5544	4.1961
H8	2.5887	2.0586	1.0984	2.1528	3.5720	2.9834	2.4005		1.7662	2.4860	3.0595	2.4988
H9	2.5887	2.0586	1.0984	2.1528	3.5720	2.4005	2.9834	1.7662		2.4860	2.4988	3.0595
H10	4.4615	3.3184	2.1443	1.0892	5.3122	4.6938	4.6938	2.4860	2.4860		1.7669	1.7669
H11	3.9486	2.6353	2.1455	1.0884	4.5479	4.1961	4.5544	3.0595	2.4988	1.7669		1.7646
H12	3.9486	2.6353	2.1455	1.0884	4.5479	4.5544	4.1961	2.4988	3.0595	1.7669	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.279	O2	C1	H5	107.669
O2	C1	H6	111.631	O2	C1	H7	111.631
O2	C3	C4	108.898	O2	C3	H8	109.922
O2	C3	H9	109.922	C3	C4	H10	110.401
C3	C4	H11	110.552	C3	C4	H12	110.552
C4	C3	H8	110.529	C4	C3	H9	110.529
H5	C1	H6	108.801	H5	C1	H7	108.801
H6	C1	H7	108.240	H8	C3	H9	107.029
H10	C4	H11	108.472	H10	C4	H12	108.472
H11	C4	H12	108.321

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

using model chemistry: B1B95/TZVP

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	-0.195
2	O	-0.264
3	C	-0.072
4	C	-0.329
5	H	0.131
6	H	0.097
7	H	0.097
8	H	0.091
9	H	0.091
10	H	0.108
11	H	0.122
12	H	0.122

	x	y	z	Total
	1.023	-0.754	0.000	1.271
CHELPG
AIM
ESP

	x	y	z
x	6.492	0.673	0.000
y	0.673	6.508	0.000
z	0.000	0.000	5.753

<r²>	102.407
(<r²>)^1/2	10.120

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

using model chemistry: B1B95/TZVP

States and conformations

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