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	hartrees
Energy at 0K	-194.368544
Energy at 298.15K	-194.377457
HF Energy	-194.368544
Nuclear repulsion energy	132.986118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3029	27.19
2	A'	3112	3020	26.29
3	A'	3039	2949	18.75
4	A'	2972	2884	95.50
5	A'	2957	2870	37.89
6	A'	1501	1457	2.63
7	A'	1475	1431	1.82
8	A'	1472	1428	6.62
9	A'	1449	1406	0.88
10	A'	1407	1365	27.47
11	A'	1372	1332	2.11
12	A'	1221	1184	34.32
13	A'	1147	1113	152.48
14	A'	1103	1070	5.48
15	A'	1030	999	18.10
16	A'	859	833	12.37
17	A'	465	451	0.55
18	A'	289	280	2.68
19	A"	3118	3026	29.29
20	A"	3017	2928	57.92
21	A"	2987	2898	66.10
22	A"	1459	1416	9.83
23	A"	1456	1413	3.01
24	A"	1283	1245	1.73
25	A"	1181	1146	8.66
26	A"	1150	1116
27	A"	815	791	0.30
28	A"	253	246	1.75
29	A"	204	198	1.41
30	A"	112	109	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.318	1.254	0.000
O2	0.010	0.715	0.000
C3	0.000	-0.707	0.000
C4	-1.440	-1.188	0.000
H5	1.221	2.346	0.000
H6	1.883	0.942	0.897
H7	1.883	0.942	-0.897
H8	0.538	-1.083	-0.892
H9	0.538	-1.083	0.892
H10	-1.470	-2.287	0.000
H11	-1.970	-0.825	0.891
H12	-1.970	-0.825	-0.891

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4145	2.3628	3.6841	1.0964	1.1054	1.1054	2.6203	2.6203	4.5070	3.9907	3.9907
O2	1.4145		1.4216	2.3927	2.0317	2.0890	2.0890	2.0747	2.0747	3.3469	2.6618	2.6618
C3	2.3628	1.4216		1.5186	3.2883	2.6588	2.6588	1.1070	1.1070	2.1582	2.1652	2.1652
C4	3.6841	2.3927	1.5186		4.4242	4.0480	4.0480	2.1722	2.1722	1.0992	1.0982	1.0982
H5	1.0964	2.0317	3.2883	4.4242		1.7934	1.7934	3.6085	3.6085	5.3581	4.5860	4.5860
H6	1.1054	2.0890	2.6588	4.0480	1.7934		1.7940	3.0180	2.4310	4.7407	4.2388	4.6004
H7	1.1054	2.0890	2.6588	4.0480	1.7934	1.7940		2.4310	3.0180	4.7407	4.6004	4.2388
H8	2.6203	2.0747	1.1070	2.1722	3.6085	3.0180	2.4310		1.7831	2.5053	3.0874	2.5208
H9	2.6203	2.0747	1.1070	2.1722	3.6085	2.4310	3.0180	1.7831		2.5053	2.5208	3.0874
H10	4.5070	3.3469	2.1582	1.0992	5.3581	4.7407	4.7407	2.5053	2.5053		1.7835	1.7835
H11	3.9907	2.6618	2.1652	1.0982	4.5860	4.2388	4.6004	3.0874	2.5208	1.7835		1.7820
H12	3.9907	2.6618	2.1652	1.0982	4.5860	4.6004	4.2388	2.5208	3.0874	1.7835	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.840	O2	C1	H5	107.349
O2	C1	H6	111.404	O2	C1	H7	111.404
O2	C3	C4	108.887	O2	C3	H8	109.643
O2	C3	H9	109.643	C3	C4	H10	110.033
C3	C4	H11	110.642	C3	C4	H12	110.642
C4	C3	H8	110.675	C4	C3	H9	110.675
H5	C1	H6	109.079	H5	C1	H7	109.079
H6	C1	H7	108.477	H8	C3	H9	107.299
H10	C4	H11	108.506	H10	C4	H12	108.506
H11	C4	H12	108.446

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

using model chemistry: B3LYPultrafine/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	1.118
2	O	-0.546
3	C	1.104
4	C	0.751
5	H	-0.451
6	H	-0.224
7	H	-0.224
8	H	-0.401
9	H	-0.401
10	H	-0.221
11	H	-0.252
12	H	-0.252

	x	y	z	Total
	0.923	-0.742	0.000	1.184
CHELPG
AIM
ESP

	x	y	z
x	7.495	0.865	0.000
y	0.865	7.369	0.000
z	0.000	0.000	6.292

<r²>	104.502
(<r²>)^1/2	10.223

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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