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	hartrees
Energy at 0K	-194.100094
Energy at 298.15K	-194.108959
HF Energy	-194.100094
Nuclear repulsion energy	133.061998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3040	19.51
2	A'	3050	3019	27.16
3	A'	2987	2956	15.25
4	A'	2891	2861	80.37
5	A'	2867	2838	41.37
6	A'	1484	1469	1.55
7	A'	1458	1443	3.37
8	A'	1448	1433	6.67
9	A'	1427	1412	0.15
10	A'	1373	1358	34.96
11	A'	1342	1328	1.37
12	A'	1196	1183	37.52
13	A'	1137	1126	136.22
14	A'	1081	1070	3.87
15	A'	1016	1006	15.76
16	A'	847	838	8.04
17	A'	456	451	0.43
18	A'	279	276	2.36
19	A"	3070	3039	21.76
20	A"	2931	2901	56.73
21	A"	2892	2863	76.11
22	A"	1433	1418	7.06
23	A"	1430	1416	2.72
24	A"	1251	1238	1.52
25	A"	1163	1151	8.39
26	A"	1129	1117	0.29
27	A"	796	788	0.68
28	A"	257	255	1.81
29	A"	209	207	0.39
30	A"	119	118	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.321	1.235	0.000
O2	0.008	0.718	0.000
C3	0.000	-0.700	0.000
C4	-1.445	-1.176	0.000
H5	1.244	2.333	0.000
H6	1.894	0.917	0.897
H7	1.894	0.917	-0.897
H8	0.541	-1.088	-0.892
H9	0.541	-1.088	0.892
H10	-1.487	-2.277	0.000
H11	-1.973	-0.806	0.892
H12	-1.973	-0.806	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4108	2.3424	3.6689	1.1011	1.1116	1.1116	2.6078	2.6078	4.4960	3.9761	3.9761
O2	1.4108		1.4177	2.3872	2.0339	2.0983	2.0983	2.0840	2.0840	3.3472	2.6538	2.6538
C3	2.3424	1.4177		1.5212	3.2782	2.6470	2.6470	1.1137	1.1137	2.1675	2.1681	2.1681
C4	3.6689	2.3872	1.5212		4.4211	4.0415	4.0415	2.1789	2.1789	1.1013	1.1012	1.1012
H5	1.1011	2.0339	3.2782	4.4211		1.7985	1.7985	3.6052	3.6052	5.3583	4.5826	4.5826
H6	1.1116	2.0983	2.6470	4.0415	1.7985		1.7950	3.0091	2.4188	4.7367	4.2337	4.5963
H7	1.1116	2.0983	2.6470	4.0415	1.7985	1.7950		2.4188	3.0091	4.7367	4.5963	4.2337
H8	2.6078	2.0840	1.1137	2.1789	3.6052	3.0091	2.4188		1.7849	2.5144	3.0962	2.5303
H9	2.6078	2.0840	1.1137	2.1789	3.6052	2.4188	3.0091	1.7849		2.5144	2.5303	3.0962
H10	4.4960	3.3472	2.1675	1.1013	5.3583	4.7367	4.7367	2.5144	2.5144		1.7879	1.7879
H11	3.9761	2.6538	2.1681	1.1012	4.5826	4.2337	4.5963	3.0962	2.5303	1.7879		1.7839
H12	3.9761	2.6538	2.1681	1.1012	4.5826	4.5963	4.2337	2.5303	3.0962	1.7879	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.815	O2	C1	H5	107.500
O2	C1	H6	112.039	O2	C1	H7	112.039
O2	C3	C4	108.585	O2	C3	H8	110.251
O2	C3	H9	110.251	C3	C4	H10	110.462
C3	C4	H11	110.517	C3	C4	H12	110.517
C4	C3	H8	110.618	C4	C3	H9	110.618
H5	C1	H6	108.746	H5	C1	H7	108.746
H6	C1	H7	107.687	H8	C3	H9	106.517
H10	C4	H11	108.539	H10	C4	H12	108.539
H11	C4	H12	108.196

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

using model chemistry: PBEPBE/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	-0.269
2	O	-0.189
3	C	-0.064
4	C	-0.418
5	H	0.134
6	H	0.110
7	H	0.110
8	H	0.093
9	H	0.093
10	H	0.126
11	H	0.138
12	H	0.138

	x	y	z	Total
	0.736	-0.606	0.000	0.953
CHELPG
AIM
ESP

	x	y	z
x	6.336	0.884	0.000
y	0.884	6.383	0.000
z	0.000	0.000	5.392

<r²>	103.649
(<r²>)^1/2	10.181

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

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

States and conformations

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