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	hartrees
Energy at 0K	-194.166094
Energy at 298.15K	-194.159518
HF Energy	-194.344306
Nuclear repulsion energy	133.320214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3008	35.55
2	A'	3130	3006	29.08
3	A'	3060	2938	17.36
4	A'	2985	2866	86.27
5	A'	2963	2846	38.83
6	A'	1564	1502	0.67
7	A'	1537	1476	4.24
8	A'	1530	1469	7.01
9	A'	1504	1445	0.34
10	A'	1451	1394	37.90
11	A'	1420	1364	9.77
12	A'	1249	1200	45.06
13	A'	1173	1126	143.41
14	A'	1129	1084	5.37
15	A'	1038	997	15.09
16	A'	877	842	11.70
17	A'	468	449	0.55
18	A'	289	277	2.75
19	A"	3136	3011	31.19
20	A"	3022	2902	73.81
21	A"	2989	2870	78.34
22	A"	1515	1455	9.01
23	A"	1514	1454	0.00
24	A"	1312	1260	1.29
25	A"	1215	1167	9.83
26	A"	1180	1133	0.08
27	A"	833	800	0.31
28	A"	269	258	2.21
29	A"	216	207	1.08
30	A"	117	112	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	1.243	0.000
O2	0.015	0.710	0.000
C3	0.000	-0.706	0.000
C4	-1.446	-1.174	0.000
H5	1.227	2.332	0.000
H6	1.890	0.934	0.893
H7	1.890	0.934	-0.893
H8	0.532	-1.093	-0.887
H9	0.532	-1.093	0.887
H10	-1.496	-2.268	0.000
H11	-1.969	-0.801	0.887
H12	-1.969	-0.801	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4092	2.3536	3.6730	1.0935	1.1029	1.1029	2.6193	2.6193	4.5008	3.9725	3.9725
O2	1.4092		1.4160	2.3841	2.0247	2.0881	2.0881	2.0744	2.0744	3.3397	2.6471	2.6471
C3	2.3536	1.4160		1.5201	3.2765	2.6566	2.6566	1.1045	1.1045	2.1632	2.1617	2.1617
C4	3.6730	2.3841	1.5201		4.4087	4.0459	4.0459	2.1700	2.1700	1.0957	1.0948	1.0948
H5	1.0935	2.0247	3.2765	4.4087		1.7863	1.7863	3.6053	3.6053	5.3458	4.5625	4.5625
H6	1.1029	2.0881	2.6566	4.0459	1.7863		1.7852	3.0196	2.4393	4.7452	4.2309	4.5899
H7	1.1029	2.0881	2.6566	4.0459	1.7863	1.7852		2.4393	3.0196	4.7452	4.5899	4.2309
H8	2.6193	2.0744	1.1045	2.1700	3.6053	3.0196	2.4393		1.7744	2.5069	3.0804	2.5183
H9	2.6193	2.0744	1.1045	2.1700	3.6053	2.4393	3.0196	1.7744		2.5069	2.5183	3.0804
H10	4.5008	3.3397	2.1632	1.0957	5.3458	4.7452	4.7452	2.5069	2.5069		1.7783	1.7783
H11	3.9725	2.6471	2.1617	1.0948	4.5625	4.2309	4.5899	3.0804	2.5183	1.7783		1.7738
H12	3.9725	2.6471	2.1617	1.0948	4.5625	4.5899	4.2309	2.5183	3.0804	1.7783	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.423	O2	C1	H5	107.404
O2	C1	H6	112.131	O2	C1	H7	112.131
O2	C3	C4	108.655	O2	C3	H8	110.434
O2	C3	H9	110.434	C3	C4	H10	110.550
C3	C4	H11	110.416	C3	C4	H12	110.416
C4	C3	H8	110.263	C4	C3	H9	110.263
H5	C1	H6	108.585	H5	C1	H7	108.585
H6	C1	H7	107.901	H8	C3	H9	106.790
H10	C4	H11	108.576	H10	C4	H12	108.576
H11	C4	H12	108.239

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

using model chemistry: G3B3

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	-0.190
2	O	-0.455
3	C	-0.004
4	C	-0.452
5	H	0.157
6	H	0.127
7	H	0.127
8	H	0.116
9	H	0.116
10	H	0.142
11	H	0.158
12	H	0.158

	x	y	z	Total
	0.921	-0.676	0.000	1.143
CHELPG
AIM
ESP

<r²>	103.561
(<r²>)^1/2	10.176

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

using model chemistry: G3B3

States and conformations

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