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	hartrees
Energy at 0K	-194.317930
Energy at 298.15K	-194.326868
HF Energy	-194.317930
Nuclear repulsion energy	133.676169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3022	28.06
2	A'	3152	3021	22.38
3	A'	3066	2938	17.91
4	A'	2998	2873	93.43
5	A'	2983	2859	38.30
6	A'	1507	1444	3.41
7	A'	1481	1420	2.66
8	A'	1478	1416	5.86
9	A'	1455	1394	1.80
10	A'	1415	1356	29.66
11	A'	1372	1315	0.96
12	A'	1235	1184	58.36
13	A'	1185	1136	129.90
14	A'	1113	1067	3.66
15	A'	1057	1013	20.31
16	A'	875	839	9.35
17	A'	468	448	0.59
18	A'	288	276	2.66
19	A"	3156	3025	26.60
20	A"	3053	2925	54.02
21	A"	3019	2893	65.14
22	A"	1465	1404	10.29
23	A"	1460	1399	3.94
24	A"	1290	1236	1.78
25	A"	1187	1137	8.51
26	A"	1156	1107	0.05
27	A"	817	783	0.51
28	A"	254	244	1.66
29	A"	202	194	1.37
30	A"	115	110	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	1.242	0.000
O2	0.009	0.713	0.000
C3	0.000	-0.699	0.000
C4	-1.432	-1.181	0.000
H5	1.222	2.333	0.000
H6	1.875	0.928	0.895
H7	1.875	0.928	-0.895
H8	0.538	-1.076	-0.890
H9	0.538	-1.076	0.890
H10	-1.462	-2.277	0.000
H11	-1.962	-0.819	0.889
H12	-1.962	-0.819	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4047	2.3414	3.6592	1.0949	1.1039	1.1039	2.5998	2.5998	4.4798	3.9678	3.9678
O2	1.4047		1.4117	2.3797	2.0241	2.0805	2.0805	2.0664	2.0664	3.3324	2.6497	2.6497
C3	2.3414	1.4117		1.5113	3.2689	2.6383	2.6383	1.1057	1.1057	2.1515	2.1574	2.1574
C4	3.6592	2.3797	1.5113		4.4037	4.0228	4.0228	2.1642	2.1642	1.0972	1.0965	1.0965
H5	1.0949	2.0241	3.2689	4.4037		1.7895	1.7895	3.5888	3.5888	5.3348	4.5676	4.5676
H6	1.1039	2.0805	2.6383	4.0228	1.7895		1.7904	2.9977	2.4085	4.7122	4.2153	4.5775
H7	1.1039	2.0805	2.6383	4.0228	1.7895	1.7904		2.4085	2.9977	4.7122	4.5775	4.2153
H8	2.5998	2.0664	1.1057	2.1642	3.5888	2.9977	2.4085		1.7791	2.4966	3.0787	2.5128
H9	2.5998	2.0664	1.1057	2.1642	3.5888	2.4085	2.9977	1.7791		2.4966	2.5128	3.0787
H10	4.4798	3.3324	2.1515	1.0972	5.3348	4.7122	4.7122	2.4966	2.4966		1.7801	1.7801
H11	3.9678	2.6497	2.1574	1.0965	4.5676	4.2153	4.5775	3.0787	2.5128	1.7801		1.7786
H12	3.9678	2.6497	2.1574	1.0965	4.5676	4.5775	4.2153	2.5128	3.0787	1.7801	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.477	O2	C1	H5	107.502
O2	C1	H6	111.502	O2	C1	H7	111.502
O2	C3	C4	108.957	O2	C3	H8	109.747
O2	C3	H9	109.747	C3	C4	H10	110.126
C3	C4	H11	110.639	C3	C4	H12	110.639
C4	C3	H8	110.623	C4	C3	H9	110.623
H5	C1	H6	108.949	H5	C1	H7	108.949
H6	C1	H7	108.379	H8	C3	H9	107.127
H10	C4	H11	108.484	H10	C4	H12	108.484
H11	C4	H12	108.400

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

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.725
2	O	-0.590
3	C	0.790
4	C	0.318
5	H	-0.303
6	H	-0.088
7	H	-0.088
8	H	-0.240
9	H	-0.240
10	H	-0.079
11	H	-0.102
12	H	-0.102

	x	y	z	Total
	0.903	-0.735	0.000	1.165
CHELPG
AIM
ESP

	x	y	z
x	7.308	0.835	0.000
y	0.835	7.179	0.000
z	0.000	0.000	6.150

<r²>	103.250
(<r²>)^1/2	10.161

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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