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	hartrees
Energy at 0K	-194.134567
Energy at 298.15K	-194.143511
HF Energy	-194.134567
Nuclear repulsion energy	133.700666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3030	35.36
2	A'	3150	3029	11.86
3	A'	3062	2945	16.77
4	A'	2992	2877	90.86
5	A'	2978	2863	38.27
6	A'	1500	1442	3.67
7	A'	1475	1418	3.03
8	A'	1471	1415	5.39
9	A'	1448	1393	2.43
10	A'	1410	1356	29.99
11	A'	1366	1313	0.65
12	A'	1233	1186	67.25
13	A'	1188	1143	120.26
14	A'	1111	1068	3.25
15	A'	1060	1019	21.08
16	A'	876	842	8.85
17	A'	469	451	0.59
18	A'	289	278	2.67
19	A"	3153	3032	24.80
20	A"	3048	2931	52.38
21	A"	3013	2898	64.69
22	A"	1458	1402	10.80
23	A"	1453	1397	3.97
24	A"	1286	1237	1.82
25	A"	1183	1138	8.50
26	A"	1152	1108	0.07
27	A"	814	782	0.54
28	A"	256	246	1.70
29	A"	205	197	1.27
30	A"	116	112	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	1.240	0.000
O2	0.008	0.713	0.000
C3	0.000	-0.697	0.000
C4	-1.431	-1.180	0.000
H5	1.224	2.332	0.000
H6	1.874	0.923	0.896
H7	1.874	0.923	-0.896
H8	0.539	-1.074	-0.891
H9	0.539	-1.074	0.891
H10	-1.461	-2.278	0.000
H11	-1.962	-0.817	0.890
H12	-1.962	-0.817	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4041	2.3381	3.6561	1.0961	1.1053	1.1053	2.5963	2.5963	4.4772	3.9656	3.9656
O2	1.4041		1.4109	2.3783	2.0249	2.0810	2.0810	2.0667	2.0667	3.3323	2.6487	2.6487
C3	2.3381	1.4109		1.5106	3.2677	2.6350	2.6350	1.1072	1.1072	2.1520	2.1576	2.1576
C4	3.6561	2.3783	1.5106		4.4032	4.0193	4.0193	2.1650	2.1650	1.0983	1.0977	1.0977
H5	1.0961	2.0249	3.2677	4.4032		1.7917	1.7917	3.5871	3.5871	5.3349	4.5677	4.5677
H6	1.1053	2.0810	2.6350	4.0193	1.7917		1.7923	2.9943	2.4029	4.7087	4.2125	4.5756
H7	1.1053	2.0810	2.6350	4.0193	1.7917	1.7923		2.4029	2.9943	4.7087	4.5756	4.2125
H8	2.5963	2.0667	1.1072	2.1650	3.5871	2.9943	2.4029		1.7811	2.4980	3.0807	2.5139
H9	2.5963	2.0667	1.1072	2.1650	3.5871	2.4029	2.9943	1.7811		2.4980	2.5139	3.0807
H10	4.4772	3.3323	2.1520	1.0983	5.3349	4.7087	4.7087	2.4980	2.4980		1.7821	1.7821
H11	3.9656	2.6487	2.1576	1.0977	4.5677	4.2125	4.5756	3.0807	2.5139	1.7821		1.7805
H12	3.9656	2.6487	2.1576	1.0977	4.5677	4.5756	4.2125	2.5139	3.0807	1.7821	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.323	O2	C1	H5	107.533
O2	C1	H6	111.498	O2	C1	H7	111.498
O2	C3	C4	108.948	O2	C3	H8	109.739
O2	C3	H9	109.739	C3	C4	H10	110.149
C3	C4	H11	110.627	C3	C4	H12	110.627
C4	C3	H8	110.650	C4	C3	H9	110.650
H5	C1	H6	108.956	H5	C1	H7	108.956
H6	C1	H7	108.344	H8	C3	H9	107.098
H10	C4	H11	108.490	H10	C4	H12	108.490
H11	C4	H12	108.389

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

using model chemistry: PBE1PBE/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	0.750
2	O	-0.604
3	C	0.813
4	C	0.345
5	H	-0.313
6	H	-0.094
7	H	-0.094
8	H	-0.248
9	H	-0.248
10	H	-0.087
11	H	-0.110
12	H	-0.110

	x	y	z
x	7.358	0.834	0.000
y	0.834	7.225	0.000
z	0.000	0.000	6.202

<r²>	103.219
(<r²>)^1/2	10.160

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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