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	hartrees
Energy at 0K	-194.162635
Energy at 298.15K	-194.171574
HF Energy	-193.944014
Nuclear repulsion energy	133.076884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3035	26.49
2	A'	3143	3022	25.15
3	A'	3063	2946	18.24
4	A'	3002	2887	91.31
5	A'	2988	2874	37.92
6	A'	1514	1456	2.07
7	A'	1490	1433	1.85
8	A'	1487	1430	6.33
9	A'	1459	1403	0.85
10	A'	1417	1363	27.92
11	A'	1381	1328	2.43
12	A'	1228	1181	33.47
13	A'	1152	1108	142.14
14	A'	1110	1068	7.85
15	A'	1038	999	19.20
16	A'	862	829	12.72
17	A'	466	449	0.56
18	A'	289	278	2.68
19	A"	3150	3030	27.61
20	A"	3056	2939	53.85
21	A"	3024	2909	63.22
22	A"	1475	1419	9.04
23	A"	1471	1415	3.42
24	A"	1292	1243	1.67
25	A"	1189	1144	8.65
26	A"	1158	1114	0.00
27	A"	820	789	0.23
28	A"	257	247	1.76
29	A"	206	198	1.44
30	A"	114	110	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.321	1.246	0.000
O2	0.006	0.718	0.000
C3	0.000	-0.706	0.000
C4	-1.440	-1.183	0.000
H5	1.233	2.337	0.000
H6	1.881	0.926	0.897
H7	1.881	0.926	-0.897
H8	0.537	-1.078	-0.892
H9	0.537	-1.078	0.892
H10	-1.473	-2.281	0.000
H11	-1.966	-0.818	0.891
H12	-1.966	-0.818	-0.891

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4174	2.3564	3.6774	1.0952	1.1039	1.1039	2.6094	2.6094	4.4993	3.9824	3.9824
O2	1.4174		1.4234	2.3884	2.0319	2.0884	2.0884	2.0744	2.0744	3.3437	2.6535	2.6535
C3	2.3564	1.4234		1.5171	3.2832	2.6461	2.6461	1.1057	1.1057	2.1566	2.1616	2.1616
C4	3.6774	2.3884	1.5171		4.4203	4.0345	4.0345	2.1716	2.1716	1.0985	1.0973	1.0973
H5	1.0952	2.0319	3.2832	4.4203		1.7929	1.7929	3.5977	3.5977	5.3527	4.5809	4.5809
H6	1.1039	2.0884	2.6461	4.0345	1.7929		1.7931	3.0029	2.4124	4.7257	4.2235	4.5861
H7	1.1039	2.0884	2.6461	4.0345	1.7929	1.7931		2.4124	3.0029	4.7257	4.5861	4.2235
H8	2.6094	2.0744	1.1057	2.1716	3.5977	3.0029	2.4124		1.7832	2.5065	3.0844	2.5173
H9	2.6094	2.0744	1.1057	2.1716	3.5977	2.4124	3.0029	1.7832		2.5065	2.5173	3.0844
H10	4.4993	3.3437	2.1566	1.0985	5.3527	4.7257	4.7257	2.5065	2.5065		1.7830	1.7830
H11	3.9824	2.6535	2.1616	1.0973	4.5809	4.2235	4.5861	3.0844	2.5173	1.7830		1.7815
H12	3.9824	2.6535	2.1616	1.0973	4.5809	4.5861	4.2235	2.5173	3.0844	1.7830	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.093	O2	C1	H5	107.248
O2	C1	H6	111.242	O2	C1	H7	111.242
O2	C3	C4	108.588	O2	C3	H8	109.568
O2	C3	H9	109.568	C3	C4	H10	110.055
C3	C4	H11	110.516	C3	C4	H12	110.516
C4	C3	H8	110.808	C4	C3	H9	110.808
H5	C1	H6	109.232	H5	C1	H7	109.232
H6	C1	H7	108.605	H8	C3	H9	107.486
H10	C4	H11	108.584	H10	C4	H12	108.584
H11	C4	H12	108.530

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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