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	hartrees
Energy at 0K	-37.741685
Energy at 298.15K	-37.750596
HF Energy	-37.741685
Nuclear repulsion energy	77.902528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3007	47.29
2	A'	3094	3000	43.46
3	A'	3024	2932	24.80
4	A'	2958	2867	117.12
5	A'	2940	2850	41.35
6	A'	1539	1492	1.20
7	A'	1513	1467	3.15
8	A'	1506	1460	8.81
9	A'	1483	1438	0.17
10	A'	1432	1388	37.06
11	A'	1397	1355	7.22
12	A'	1230	1192	38.09
13	A'	1144	1109	163.23
14	A'	1109	1075	4.58
15	A'	1016	985	17.66
16	A'	858	832	13.68
17	A'	457	443	0.48
18	A'	284	275	2.61
19	A"	3103	3008	47.35
20	A"	3000	2909	95.14
21	A"	2972	2881	85.01
22	A"	1494	1448	10.53
23	A"	1493	1447	0.29
24	A"	1296	1256	1.79
25	A"	1191	1154	9.55
26	A"	1161	1126	0.02
27	A"	816	791	0.08
28	A"	262	254	2.32
29	A"	212	206	1.41
30	A"	113	110	2.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.333	1.251	0.000
O2	0.013	0.719	0.000
C3	0.000	-0.711	0.000
C4	-1.456	-1.185	0.000
H5	1.245	2.343	0.000
H6	1.898	0.937	0.896
H7	1.898	0.937	-0.896
H8	0.532	-1.093	-0.891
H9	0.532	-1.093	0.891
H10	-1.500	-2.283	0.000
H11	-1.981	-0.815	0.889
H12	-1.981	-0.815	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4231	2.3714	3.7034	1.0956	1.1046	1.1046	2.6322	2.6322	4.5289	4.0053	4.0053
O2	1.4231		1.4298	2.4053	2.0388	2.0985	2.0985	2.0851	2.0851	3.3614	2.6685	2.6685
C3	2.3714	1.4298		1.5319	3.2978	2.6682	2.6682	1.1061	1.1061	2.1730	2.1742	2.1742
C4	3.7034	2.4053	1.5319		4.4441	4.0693	4.0693	2.1812	2.1812	1.0980	1.0966	1.0966
H5	1.0956	2.0388	3.2978	4.4441		1.7901	1.7901	3.6206	3.6206	5.3791	4.6019	4.6019
H6	1.1046	2.0985	2.6682	4.0693	1.7901		1.7910	3.0295	2.4467	4.7662	4.2569	4.6157
H7	1.1046	2.0985	2.6682	4.0693	1.7901	1.7910		2.4467	3.0295	4.7662	4.6157	4.2569
H8	2.6322	2.0851	1.1061	2.1812	3.6206	3.0295	2.4467		1.7819	2.5180	3.0925	2.5290
H9	2.6322	2.0851	1.1061	2.1812	3.6206	2.4467	3.0295	1.7819		2.5180	2.5290	3.0925
H10	4.5289	3.3614	2.1730	1.0980	5.3791	4.7662	4.7662	2.5180	2.5180		1.7816	1.7816
H11	4.0053	2.6685	2.1742	1.0966	4.6019	4.2569	4.6157	3.0925	2.5290	1.7816		1.7778
H12	4.0053	2.6685	2.1742	1.0966	4.6019	4.6157	4.2569	2.5290	3.0925	1.7816	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.451	O2	C1	H5	107.375
O2	C1	H6	111.627	O2	C1	H7	111.627
O2	C3	C4	108.562	O2	C3	H8	109.966
O2	C3	H9	109.966	C3	C4	H10	110.341
C3	C4	H11	110.520	C3	C4	H12	110.520
C4	C3	H8	110.514	C4	C3	H9	110.514
H5	C1	H6	108.905	H5	C1	H7	108.905
H6	C1	H7	108.336	H8	C3	H9	107.317
H10	C4	H11	108.544	H10	C4	H12	108.544
H11	C4	H12	108.305

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

using model chemistry: B3LYP/CEP-121G*

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	-0.329
2	O	-0.269
3	C	-0.100
4	C	-0.499
5	H	0.180
6	H	0.138
7	H	0.138
8	H	0.123
9	H	0.123
10	H	0.155
11	H	0.168
12	H	0.168

	x	y	z	Total
	1.017	-0.725	0.000	1.249
CHELPG
AIM
ESP

	x	y	z
x	6.510	0.736	0.000
y	0.736	6.578	0.000
z	0.000	0.000	5.713

<r²>	89.295
(<r²>)^1/2	9.450

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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