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	hartrees
Energy at 0K	-194.161806
Energy at 298.15K	-194.170788
HF Energy	-194.161806
Nuclear repulsion energy	134.099955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3014	25.94
2	A'	3139	3011	28.95
3	A'	3060	2935	16.73
4	A'	2984	2862	88.74
5	A'	2967	2846	38.03
6	A'	1531	1469	2.97
7	A'	1504	1443	4.36
8	A'	1498	1437	7.15
9	A'	1476	1416	0.87
10	A'	1431	1373	37.28
11	A'	1391	1334	0.53
12	A'	1247	1196	65.78
13	A'	1194	1146	126.65
14	A'	1123	1077	4.94
15	A'	1058	1015	19.69
16	A'	884	848	10.13
17	A'	470	451	0.60
18	A'	288	276	2.73
19	A"	3143	3015	27.66
20	A"	3030	2907	65.24
21	A"	2996	2874	76.05
22	A"	1479	1419	10.85
23	A"	1476	1416	4.70
24	A"	1303	1250	2.21
25	A"	1200	1152	10.23
26	A"	1168	1120	0.21
27	A"	825	791	0.43
28	A"	266	256	2.19
29	A"	212	204	1.17
30	A"	117	112	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	1.230	0.000
O2	0.012	0.708	0.000
C3	0.000	-0.698	0.000
C4	-1.435	-1.167	0.000
H5	1.229	2.318	0.000
H6	1.876	0.917	0.892
H7	1.876	0.917	-0.892
H8	0.533	-1.081	-0.887
H9	0.533	-1.081	0.887
H10	-1.484	-2.259	0.000
H11	-1.957	-0.795	0.885
H12	-1.957	-0.795	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4000	2.3314	3.6452	1.0911	1.1010	1.1010	2.5944	2.5944	4.4706	3.9452	3.9452
O2	1.4000		1.4062	2.3688	2.0181	2.0770	2.0770	2.0635	2.0635	3.3233	2.6307	2.6307
C3	2.3314	1.4062		1.5099	3.2567	2.6312	2.6312	1.1029	1.1029	2.1541	2.1499	2.1499
C4	3.6452	2.3688	1.5099		4.3869	4.0130	4.0130	2.1600	2.1600	1.0932	1.0926	1.0926
H5	1.0911	2.0181	3.2567	4.3869		1.7821	1.7821	3.5808	3.5808	5.3209	4.5417	4.5417
H6	1.1010	2.0770	2.6312	4.0130	1.7821		1.7835	2.9932	2.4076	4.7090	4.1981	4.5587
H7	1.1010	2.0770	2.6312	4.0130	1.7821	1.7835		2.4076	2.9932	4.7090	4.5587	4.1981
H8	2.5944	2.0635	1.1029	2.1600	3.5808	2.9932	2.4076		1.7732	2.4983	3.0689	2.5057
H9	2.5944	2.0635	1.1029	2.1600	3.5808	2.4076	2.9932	1.7732		2.4983	2.5057	3.0689
H10	4.4706	3.3233	2.1541	1.0932	5.3209	4.7090	4.7090	2.4983	2.4983		1.7748	1.7748
H11	3.9452	2.6307	2.1499	1.0926	4.5417	4.1981	4.5587	3.0689	2.5057	1.7748		1.7703
H12	3.9452	2.6307	2.1499	1.0926	4.5417	4.5587	4.1981	2.5057	3.0689	1.7748	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.362	O2	C1	H5	107.572
O2	C1	H6	111.739	O2	C1	H7	111.739
O2	C3	C4	108.596	O2	C3	H8	110.063
O2	C3	H9	110.063	C3	C4	H10	110.668
C3	C4	H11	110.368	C3	C4	H12	110.368
C4	C3	H8	110.558	C4	C3	H9	110.558
H5	C1	H6	108.769	H5	C1	H7	108.769
H6	C1	H7	108.176	H8	C3	H9	107.002
H10	C4	H11	108.576	H10	C4	H12	108.576
H11	C4	H12	108.218

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	-0.147
2	O	-0.350
3	C	-0.053
4	C	-0.355
5	H	0.126
6	H	0.099
7	H	0.099
8	H	0.101
9	H	0.101
10	H	0.118
11	H	0.131
12	H	0.131

	x	y	z	Total
	0.967	-0.676	0.000	1.180
CHELPG
AIM
ESP

	x	y	z
x	6.303	0.760	0.000
y	0.760	6.277	0.000
z	0.000	0.000	5.429

<r²>	102.518
(<r²>)^1/2	10.125

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-)