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	hartrees
Energy at 0K	-194.310761
Energy at 298.15K	-194.319727
HF Energy	-194.310761
Nuclear repulsion energy	134.168539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3015	21.28
2	A'	3144	3001	28.34
3	A'	3071	2932	15.20
4	A'	2991	2856	75.98
5	A'	2972	2837	37.45
6	A'	1538	1468	2.11
7	A'	1510	1442	5.06
8	A'	1502	1434	4.77
9	A'	1483	1416	0.14
10	A'	1431	1366	37.04
11	A'	1394	1331	1.21
12	A'	1253	1196	68.31
13	A'	1200	1146	117.51
14	A'	1123	1072	5.54
15	A'	1059	1011	16.05
16	A'	884	844	7.44
17	A'	469	448	0.51
18	A'	287	274	2.56
19	A"	3160	3016	22.68
20	A"	3040	2903	56.00
21	A"	3003	2867	69.31
22	A"	1489	1421	7.37
23	A"	1484	1417	3.38
24	A"	1303	1244	1.94
25	A"	1208	1153	9.25
26	A"	1174	1121	0.28
27	A"	821	784	0.61
28	A"	261	249	1.90
29	A"	210	201	0.78
30	A"	119	113	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	1.228	0.000
O2	0.014	0.708	0.000
C3	0.000	-0.695	0.000
C4	-1.438	-1.166	0.000
H5	1.231	2.317	0.000
H6	1.878	0.916	0.890
H7	1.878	0.916	-0.890
H8	0.533	-1.082	-0.885
H9	0.533	-1.082	0.885
H10	-1.483	-2.257	0.000
H11	-1.960	-0.796	0.885
H12	-1.960	-0.796	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3970	2.3274	3.6444	1.0916	1.1009	1.1009	2.5929	2.5929	4.4666	3.9466	3.9466
O2	1.3970		1.4030	2.3699	2.0173	2.0763	2.0763	2.0627	2.0627	3.3214	2.6345	2.6345
C3	2.3274	1.4030		1.5127	3.2538	2.6298	2.6298	1.1029	1.1029	2.1539	2.1530	2.1530
C4	3.6444	2.3699	1.5127		4.3872	4.0150	4.0150	2.1618	2.1618	1.0924	1.0921	1.0921
H5	1.0916	2.0173	3.2538	4.3872		1.7815	1.7815	3.5806	3.5806	5.3184	4.5444	4.5444
H6	1.1009	2.0763	2.6298	4.0150	1.7815		1.7798	2.9917	2.4086	4.7074	4.2028	4.5621
H7	1.1009	2.0763	2.6298	4.0150	1.7815	1.7798		2.4086	2.9917	4.7074	4.5621	4.2028
H8	2.5929	2.0627	1.1029	2.1618	3.5806	2.9917	2.4086		1.7694	2.4958	3.0707	2.5096
H9	2.5929	2.0627	1.1029	2.1618	3.5806	2.4086	2.9917	1.7694		2.4958	2.5096	3.0707
H10	4.4666	3.3214	2.1539	1.0924	5.3184	4.7074	4.7074	2.4958	2.4958		1.7738	1.7738
H11	3.9466	2.6345	2.1530	1.0921	4.5444	4.2028	4.5621	3.0707	2.5096	1.7738		1.7697
H12	3.9466	2.6345	2.1530	1.0921	4.5444	4.5621	4.2028	2.5096	3.0707	1.7738	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.445	O2	C1	H5	107.684
O2	C1	H6	111.905	O2	C1	H7	111.905
O2	C3	C4	108.688	O2	C3	H8	110.228
O2	C3	H9	110.228	C3	C4	H10	110.504
C3	C4	H11	110.449	C3	C4	H12	110.449
C4	C3	H8	110.507	C4	C3	H9	110.507
H5	C1	H6	108.693	H5	C1	H7	108.693
H6	C1	H7	107.877	H8	C3	H9	106.679
H10	C4	H11	108.572	H10	C4	H12	108.572
H11	C4	H12	108.225

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.277
2	O	-0.260
3	C	-0.068
4	C	-0.456
5	H	0.150
6	H	0.123
7	H	0.123
8	H	0.109
9	H	0.109
10	H	0.141
11	H	0.153
12	H	0.153

	x	y	z	Total
	0.832	-0.647	0.000	1.054
CHELPG
AIM
ESP

	x	y	z
x	6.028	0.772	0.000
y	0.772	6.086	0.000
z	0.000	0.000	5.222

<r²>	102.204
(<r²>)^1/2	10.110

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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