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	hartrees
Energy at 0K	-194.426851
Energy at 298.15K	-194.435742
HF Energy	-194.426851
Nuclear repulsion energy	133.463338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3007	33.43
2	A'	3101	3003	28.98
3	A'	3033	2936	19.62
4	A'	2962	2868	89.60
5	A'	2944	2850	39.95
6	A'	1535	1487	1.12
7	A'	1515	1467	2.33
8	A'	1508	1460	6.49
9	A'	1477	1430	0.35
10	A'	1423	1378	26.15
11	A'	1398	1354	6.02
12	A'	1231	1192	29.28
13	A'	1140	1104	163.16
14	A'	1112	1077	4.11
15	A'	1023	991	16.61
16	A'	859	831	12.26
17	A'	452	437	0.55
18	A'	275	267	2.37
19	A"	3106	3008	32.90
20	A"	3001	2906	65.16
21	A"	2968	2874	74.59
22	A"	1495	1447	8.79
23	A"	1493	1446	1.46
24	A"	1295	1254	1.63
25	A"	1195	1157	10.07
26	A"	1163	1126	0.00
27	A"	814	788	0.28
28	A"	252	244	1.76
29	A"	202	196	0.82
30	A"	112	109	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	1.240	0.000
O2	0.008	0.716	0.000
C3	0.000	-0.704	0.000
C4	-1.440	-1.178	0.000
H5	1.234	2.327	0.000
H6	1.879	0.923	0.892
H7	1.879	0.923	-0.892
H8	0.534	-1.079	-0.887
H9	0.534	-1.079	0.887
H10	-1.479	-2.269	0.000
H11	-1.962	-0.811	0.885
H12	-1.962	-0.811	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4130	2.3502	3.6691	1.0897	1.0991	1.0991	2.6042	2.6042	4.4893	3.9702	3.9702
O2	1.4130		1.4198	2.3833	2.0244	2.0828	2.0828	2.0694	2.0694	3.3350	2.6447	2.6447
C3	2.3502	1.4198		1.5156	3.2724	2.6406	2.6406	1.1007	1.1007	2.1536	2.1552	2.1552
C4	3.6691	2.3833	1.5156		4.4078	4.0275	4.0275	2.1659	2.1659	1.0924	1.0913	1.0913
H5	1.0897	2.0244	3.2724	4.4078		1.7836	1.7836	3.5879	3.5879	5.3371	4.5653	4.5653
H6	1.0991	2.0828	2.6406	4.0275	1.7836		1.7832	2.9963	2.4116	4.7184	4.2141	4.5734
H7	1.0991	2.0828	2.6406	4.0275	1.7836	1.7832		2.4116	2.9963	4.7184	4.5734	4.2141
H8	2.6042	2.0694	1.1007	2.1659	3.5879	2.9963	2.4116		1.7732	2.5013	3.0726	2.5104
H9	2.6042	2.0694	1.1007	2.1659	3.5879	2.4116	2.9963	1.7732		2.5013	2.5104	3.0726
H10	4.4893	3.3350	2.1536	1.0924	5.3371	4.7184	4.7184	2.5013	2.5013		1.7731	1.7731
H11	3.9702	2.6447	2.1552	1.0913	4.5653	4.2141	4.5734	3.0726	2.5104	1.7731		1.7703
H12	3.9702	2.6447	2.1552	1.0913	4.5653	4.5734	4.2141	2.5104	3.0726	1.7731	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.119	O2	C1	H5	107.268
O2	C1	H6	111.402	O2	C1	H7	111.402
O2	C3	C4	108.525	O2	C3	H8	109.730
O2	C3	H9	109.730	C3	C4	H10	110.282
C3	C4	H11	110.468	C3	C4	H12	110.468
C4	C3	H8	110.764	C4	C3	H9	110.764
H5	C1	H6	109.146	H5	C1	H7	109.146
H6	C1	H7	108.432	H8	C3	H9	107.321
H10	C4	H11	108.579	H10	C4	H12	108.579
H11	C4	H12	108.403

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.041
2	O	-0.286
3	C	0.087
4	C	-0.213
5	H	0.087
6	H	0.042
7	H	0.042
8	H	0.031
9	H	0.031
10	H	0.065
11	H	0.078
12	H	0.078

	x	y	z
x	6.932	0.895	0.000
y	0.895	6.849	0.000
z	0.000	0.000	5.823

<r²>	103.429
(<r²>)^1/2	10.170

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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