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	hartrees
Energy at 0K	-194.151224
Energy at 298.15K	-194.160229
HF Energy	-194.151224
Nuclear repulsion energy	134.180938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3016	34.95
2	A'	3143	3013	30.00
3	A'	3064	2937	19.17
4	A'	2991	2867	96.89
5	A'	2974	2850	38.86
6	A'	1549	1484	3.12
7	A'	1524	1461	5.73
8	A'	1515	1452	7.23
9	A'	1492	1430	0.77
10	A'	1444	1384	39.55
11	A'	1404	1346	0.64
12	A'	1257	1205	61.64
13	A'	1199	1149	132.22
14	A'	1132	1085	5.73
15	A'	1062	1018	20.25
16	A'	888	852	10.39
17	A'	473	453	0.57
18	A'	291	279	2.73
19	A"	3145	3014	33.58
20	A"	3036	2910	73.49
21	A"	3002	2877	82.27
22	A"	1501	1439	11.07
23	A"	1496	1434	5.89
24	A"	1317	1262	2.18
25	A"	1211	1161	10.28
26	A"	1180	1131	0.38
27	A"	828	794	0.34
28	A"	271	260	2.37
29	A"	217	208	1.25
30	A"	120	115	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	1.229	0.000
O2	0.012	0.708	0.000
C3	0.000	-0.697	0.000
C4	-1.434	-1.166	0.000
H5	1.228	2.316	0.000
H6	1.875	0.916	0.891
H7	1.875	0.916	-0.891
H8	0.534	-1.079	-0.886
H9	0.534	-1.079	0.886
H10	-1.486	-2.258	0.000
H11	-1.958	-0.795	0.884
H12	-1.958	-0.795	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3984	2.3291	3.6424	1.0907	1.1006	1.1006	2.5913	2.5913	4.4693	3.9444	3.9444
O2	1.3984		1.4051	2.3676	2.0157	2.0752	2.0752	2.0621	2.0621	3.3230	2.6312	2.6312
C3	2.3291	1.4051		1.5090	3.2536	2.6286	2.6286	1.1028	1.1028	2.1551	2.1505	2.1505
C4	3.6424	2.3676	1.5090		4.3832	4.0098	4.0098	2.1601	2.1601	1.0932	1.0926	1.0926
H5	1.0907	2.0157	3.2536	4.3832		1.7820	1.7820	3.5772	3.5772	5.3185	4.5398	4.5398
H6	1.1006	2.0752	2.6286	4.0098	1.7820		1.7826	2.9894	2.4037	4.7074	4.1971	4.5573
H7	1.1006	2.0752	2.6286	4.0098	1.7820	1.7826		2.4037	2.9894	4.7074	4.5573	4.1971
H8	2.5913	2.0621	1.1028	2.1601	3.5772	2.9894	2.4037		1.7718	2.5006	3.0697	2.5079
H9	2.5913	2.0621	1.1028	2.1601	3.5772	2.4037	2.9894	1.7718		2.5006	2.5079	3.0697
H10	4.4693	3.3230	2.1551	1.0932	5.3185	4.7074	4.7074	2.5006	2.5006		1.7735	1.7735
H11	3.9444	2.6312	2.1505	1.0926	4.5398	4.1971	4.5573	3.0697	2.5079	1.7735		1.7687
H12	3.9444	2.6312	2.1505	1.0926	4.5398	4.5573	4.1971	2.5079	3.0697	1.7735	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.358	O2	C1	H5	107.505
O2	C1	H6	111.732	O2	C1	H7	111.732
O2	C3	C4	108.620	O2	C3	H8	110.034
O2	C3	H9	110.034	C3	C4	H10	110.810
C3	C4	H11	110.478	C3	C4	H12	110.478
C4	C3	H8	110.629	C4	C3	H9	110.629
H5	C1	H6	108.819	H5	C1	H7	108.819
H6	C1	H7	108.164	H8	C3	H9	106.891
H10	C4	H11	108.456	H10	C4	H12	108.456
H11	C4	H12	108.077

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

using model chemistry: PBE1PBE/6-311G*

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	-0.462
2	O	-0.323
3	C	-0.223
4	C	-0.681
5	H	0.226
6	H	0.198
7	H	0.198
8	H	0.192
9	H	0.192
10	H	0.219
11	H	0.231
12	H	0.231

	x	y	z	Total
	0.966	-0.675	0.000	1.178
CHELPG
AIM
ESP

	x	y	z
x	6.155	0.710	0.000
y	0.710	6.139	0.000
z	0.000	0.000	5.341

<r²>	102.464
(<r²>)^1/2	10.122

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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