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	hartrees
Energy at 0K	-194.184740
Energy at 298.15K	-194.193698
HF Energy	-194.184740
Nuclear repulsion energy	134.159140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3012	21.40
2	A'	3130	3010	24.41
3	A'	3054	2937	15.97
4	A'	2984	2869	84.35
5	A'	2966	2852	40.09
6	A'	1520	1461	3.69
7	A'	1498	1440	3.86
8	A'	1491	1433	5.98
9	A'	1469	1412	0.88
10	A'	1421	1367	29.63
11	A'	1388	1334	0.46
12	A'	1241	1194	60.30
13	A'	1189	1143	133.98
14	A'	1118	1075	4.16
15	A'	1055	1015	19.39
16	A'	878	844	9.06
17	A'	468	450	0.58
18	A'	288	277	2.70
19	A"	3134	3013	23.62
20	A"	3029	2913	51.38
21	A"	2993	2877	62.75
22	A"	1480	1423	9.79
23	A"	1474	1417	4.98
24	A"	1299	1249	1.91
25	A"	1194	1148	8.89
26	A"	1164	1120	0.12
27	A"	818	787	0.58
28	A"	256	246	1.72
29	A"	207	199	1.04
30	A"	117	113	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	1.237	0.000
O2	0.009	0.711	0.000
C3	0.000	-0.695	0.000
C4	-1.428	-1.178	0.000
H5	1.223	2.324	0.000
H6	1.869	0.924	0.890
H7	1.869	0.924	-0.890
H8	0.536	-1.071	-0.885
H9	0.536	-1.071	0.885
H10	-1.460	-2.269	0.000
H11	-1.955	-0.817	0.884
H12	-1.955	-0.817	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3998	2.3322	3.6479	1.0896	1.0988	1.0988	2.5895	2.5895	4.4654	3.9545	3.9545
O2	1.3998		1.4064	2.3734	2.0185	2.0730	2.0730	2.0588	2.0588	3.3221	2.6411	2.6411
C3	2.3322	1.4064		1.5075	3.2571	2.6278	2.6278	1.1008	1.1008	2.1463	2.1496	2.1496
C4	3.6479	2.3734	1.5075		4.3919	4.0098	4.0098	2.1568	2.1568	1.0915	1.0910	1.0910
H5	1.0896	2.0185	3.2571	4.3919		1.7801	1.7801	3.5751	3.5751	5.3185	4.5550	4.5550
H6	1.0988	2.0730	2.6278	4.0098	1.7801		1.7805	2.9847	2.3994	4.6970	4.2017	4.5611
H7	1.0988	2.0730	2.6278	4.0098	1.7801	1.7805		2.3994	2.9847	4.6970	4.5611	4.2017
H8	2.5895	2.0588	1.1008	2.1568	3.5751	2.9847	2.3994		1.7698	2.4897	3.0662	2.5043
H9	2.5895	2.0588	1.1008	2.1568	3.5751	2.3994	2.9847	1.7698		2.4897	2.5043	3.0662
H10	4.4654	3.3221	2.1463	1.0915	5.3185	4.6970	4.6970	2.4897	2.4897		1.7709	1.7709
H11	3.9545	2.6411	2.1496	1.0910	4.5550	4.2017	4.5611	3.0662	2.5043	1.7709		1.7686
H12	3.9545	2.6411	2.1496	1.0910	4.5550	4.5611	4.2017	2.5043	3.0662	1.7709	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.422	O2	C1	H5	107.701
O2	C1	H6	111.558	O2	C1	H7	111.558
O2	C3	C4	109.028	O2	C3	H8	109.801
O2	C3	H9	109.801	C3	C4	H10	110.319
C3	C4	H11	110.609	C3	C4	H12	110.609
C4	C3	H8	110.597	C4	C3	H9	110.597
H5	C1	H6	108.863	H5	C1	H7	108.863
H6	C1	H7	108.234	H8	C3	H9	106.999
H10	C4	H11	108.468	H10	C4	H12	108.468
H11	C4	H12	108.296

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

using model chemistry: PBE1PBE/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	-0.690
2	O	-0.437
3	C	-0.066
4	C	-0.751
5	H	0.277
6	H	0.267
7	H	0.267
8	H	0.220
9	H	0.220
10	H	0.244
11	H	0.224
12	H	0.224

	x	y	z
x	7.322	0.823	0.000
y	0.823	7.172	0.000
z	0.000	0.000	6.168

<r²>	102.677
(<r²>)^1/2	10.133

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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