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	hartrees
Energy at 0K	-194.253439
Energy at 298.15K	-194.262404
HF Energy	-193.998581
Nuclear repulsion energy	133.694078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3019	25.38
2	A'	3131	3009	23.82
3	A'	3059	2940	17.18
4	A'	2998	2881	83.98
5	A'	2982	2865	40.44
6	A'	1539	1479	2.16
7	A'	1519	1460	2.61
8	A'	1513	1454	6.63
9	A'	1484	1426	0.13
10	A'	1433	1377	26.94
11	A'	1408	1353	2.79
12	A'	1241	1192	33.09
13	A'	1156	1111	151.56
14	A'	1122	1078	5.62
15	A'	1036	996	17.34
16	A'	868	834	12.93
17	A'	466	448	0.54
18	A'	289	278	2.72
19	A"	3138	3015	25.92
20	A"	3044	2925	51.69
21	A"	3010	2892	60.88
22	A"	1504	1445	8.09
23	A"	1498	1439	4.42
24	A"	1309	1258	1.67
25	A"	1203	1156	9.07
26	A"	1173	1127	0.00
27	A"	829	797	0.27
28	A"	259	248	1.80
29	A"	209	200	1.20
30	A"	116	111	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	-1.244	0.000
O2	-0.008	-0.713	0.000
C3	0.000	0.704	0.000
C4	1.436	1.180	0.000
H5	-1.231	-2.327	0.000
H6	-1.873	-0.928	0.889
H7	-1.873	-0.928	-0.889
H8	-0.534	1.075	-0.884
H9	-0.534	1.075	0.884
H10	1.476	2.269	0.000
H11	1.957	0.814	0.883
H12	1.957	0.814	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4124	2.3513	3.6680	1.0866	1.0951	1.0951	2.6022	2.6022	4.4877	3.9659	3.9659
O2	1.4124		1.4173	2.3811	2.0249	2.0771	2.0771	2.0629	2.0629	3.3308	2.6400	2.6400
C3	2.3513	1.4173		1.5130	3.2715	2.6383	2.6383	1.0972	1.0972	2.1511	2.1495	2.1495
C4	3.6680	2.3811	1.5130		4.4060	4.0228	4.0228	2.1618	2.1618	1.0893	1.0884	1.0884
H5	1.0866	2.0249	3.2715	4.4060		1.7778	1.7778	3.5835	3.5835	5.3337	4.5610	4.5610
H6	1.0951	2.0771	2.6383	4.0228	1.7778		1.7775	2.9910	2.4092	4.7142	4.2070	4.5647
H7	1.0951	2.0771	2.6383	4.0228	1.7778	1.7775		2.4092	2.9910	4.7142	4.5647	4.2070
H8	2.6022	2.0629	1.0972	2.1618	3.5835	2.9910	2.4092		1.7677	2.4994	3.0647	2.5044
H9	2.6022	2.0629	1.0972	2.1618	3.5835	2.4092	2.9910	1.7677		2.4994	2.5044	3.0647
H10	4.4877	3.3308	2.1511	1.0893	5.3337	4.7142	4.7142	2.4994	2.4994		1.7684	1.7684
H11	3.9659	2.6400	2.1495	1.0884	4.5610	4.2070	4.5647	3.0647	2.5044	1.7684		1.7654
H12	3.9659	2.6400	2.1495	1.0884	4.5610	4.5647	4.2070	2.5044	3.0647	1.7684	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.390	O2	C1	H5	107.532
O2	C1	H6	111.233	O2	C1	H7	111.233
O2	C3	C4	108.654	O2	C3	H8	109.596
O2	C3	H9	109.596	C3	C4	H10	110.450
C3	C4	H11	110.371	C3	C4	H12	110.371
C4	C3	H8	110.827	C4	C3	H9	110.827
H5	C1	H6	109.150	H5	C1	H7	109.150
H6	C1	H7	108.505	H8	C3	H9	107.326
H10	C4	H11	108.597	H10	C4	H12	108.597
H11	C4	H12	108.394

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

using model chemistry: B2PLYP/aug-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	-0.750
2	O	-0.473
3	C	-0.071
4	C	-0.831
5	H	0.298
6	H	0.293
7	H	0.293
8	H	0.252
9	H	0.252
10	H	0.260
11	H	0.239
12	H	0.239

	x	y	z	Total
	-0.957	0.754	0.000	1.218
CHELPG
AIM
ESP

	x	y	z
x	7.314	0.827	0.000
y	0.827	7.176	0.000
z	0.000	0.000	6.129

<r²>	103.460
(<r²>)^1/2	10.172

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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