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	hartrees
Energy at 0K	-194.166616
Energy at 298.15K	-194.175454
HF Energy	-194.166616
Nuclear repulsion energy	133.057039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3018	21.22
2	A'	3050	3013	25.53
3	A'	2979	2943	16.79
4	A'	2896	2861	87.81
5	A'	2876	2841	42.96
6	A'	1474	1456	2.42
7	A'	1453	1436	1.90
8	A'	1446	1428	7.95
9	A'	1420	1403	0.35
10	A'	1369	1353	28.53
11	A'	1344	1328	0.93
12	A'	1188	1173	28.63
13	A'	1119	1105	149.75
14	A'	1079	1066	3.46
15	A'	1009	996	18.14
16	A'	840	829	10.70
17	A'	455	449	0.50
18	A'	279	276	2.55
19	A"	3055	3018	24.30
20	A"	2936	2901	56.21
21	A"	2899	2864	73.44
22	A"	1431	1413	12.00
23	A"	1429	1412	1.26
24	A"	1251	1236	1.55
25	A"	1153	1139	8.38
26	A"	1123	1109	0.14
27	A"	797	787	0.56
28	A"	252	249	1.74
29	A"	204	201	0.75
30	A"	116	115	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.269	1.301	0.000
O2	0.000	0.702	0.000
C3	0.023	-0.721	0.000
C4	-1.404	-1.218	0.000
H5	1.114	2.387	0.000
H6	1.860	1.030	0.896
H7	1.860	1.030	-0.896
H8	0.565	-1.097	-0.890
H9	0.565	-1.097	0.890
H10	-1.421	-2.317	0.000
H11	-1.936	-0.865	0.891
H12	-1.936	-0.865	-0.891

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4031	2.3745	3.6729	1.0970	1.1068	1.1068	2.6528	2.6528	4.5084	3.9695	3.9695
O2	1.4031		1.4232	2.3789	2.0192	2.0900	2.0900	2.0852	2.0852	3.3372	2.6455	2.6455
C3	2.3745	1.4232		1.5117	3.2931	2.6904	2.6904	1.1073	1.1073	2.1529	2.1575	2.1575
C4	3.6729	2.3789	1.5117		4.3968	4.0628	4.0628	2.1640	2.1640	1.0997	1.0964	1.0964
H5	1.0970	2.0192	3.2931	4.3968		1.7890	1.7890	3.6372	3.6372	5.3433	4.5461	4.5461
H6	1.1068	2.0900	2.6904	4.0628	1.7890		1.7919	3.0640	2.4899	4.7714	4.2421	4.6033
H7	1.1068	2.0900	2.6904	4.0628	1.7890	1.7919		2.4899	3.0640	4.7714	4.6033	4.2421
H8	2.6528	2.0852	1.1073	2.1640	3.6372	3.0640	2.4899		1.7794	2.4945	3.0790	2.5115
H9	2.6528	2.0852	1.1073	2.1640	3.6372	2.4899	3.0640	1.7794		2.4945	2.5115	3.0790
H10	4.5084	3.3372	2.1529	1.0997	5.3433	4.7714	4.7714	2.4945	2.4945		1.7805	1.7805
H11	3.9695	2.6455	2.1575	1.0964	4.5461	4.2421	4.6033	3.0790	2.5115	1.7805		1.7830
H12	3.9695	2.6455	2.1575	1.0964	4.5461	4.6033	4.2421	2.5115	3.0790	1.7805	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.305	O2	C1	H5	107.101
O2	C1	H6	112.216	O2	C1	H7	112.216
O2	C3	C4	108.257	O2	C3	H8	110.356
O2	C3	H9	110.356	C3	C4	H10	110.057
C3	C4	H11	110.618	C3	C4	H12	110.618
C4	C3	H8	110.479	C4	C3	H9	110.479
H5	C1	H6	108.547	H5	C1	H7	108.547
H6	C1	H7	108.100	H8	C3	H9	106.924
H10	C4	H11	108.342	H10	C4	H12	108.342
H11	C4	H12	108.797

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.142
2	O	-0.258
3	C	0.019
4	C	-0.232
5	H	0.108
6	H	0.076
7	H	0.076
8	H	0.055
9	H	0.055
10	H	0.073
11	H	0.085
12	H	0.085

	x	y	z	Total
	0.823	-0.665	0.000	1.058
CHELPG
AIM
ESP

	x	y	z
x	7.303	0.922	0.000
y	0.922	7.237	0.000
z	0.000	0.000	6.219

<r²>	104.162
(<r²>)^1/2	10.206

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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