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	hartrees
Energy at 0K	-194.348647
Energy at 298.15K	-194.357570
HF Energy	-194.348647
Nuclear repulsion energy	133.865580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3009	32.27
2	A'	3118	3009	15.85
3	A'	3044	2938	16.96
4	A'	2974	2870	87.64
5	A'	2957	2854	40.62
6	A'	1519	1466	3.24
7	A'	1497	1445	2.87
8	A'	1491	1439	6.95
9	A'	1467	1416	0.45
10	A'	1418	1368	28.21
11	A'	1388	1340	0.94
12	A'	1232	1189	43.29
13	A'	1169	1128	149.67
14	A'	1113	1074	4.45
15	A'	1041	1004	18.25
16	A'	869	839	10.16
17	A'	463	447	0.56
18	A'	285	275	2.66
19	A"	3121	3012	25.17
20	A"	3018	2912	52.80
21	A"	2982	2878	64.22
22	A"	1480	1428	9.49
23	A"	1475	1423	4.44
24	A"	1295	1250	1.78
25	A"	1190	1148	8.79
26	A"	1161	1120	0.08
27	A"	818	790	0.57
28	A"	252	244	1.65
29	A"	202	195	1.10
30	A"	114	110	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	-1.242	0.000
O2	-0.009	-0.712	0.000
C3	0.000	0.701	0.000
C4	1.433	1.180	0.000
H5	-1.225	-2.328	0.000
H6	-1.872	-0.928	0.891
H7	-1.872	-0.928	-0.891
H8	-0.535	1.074	-0.885
H9	-0.535	1.074	0.885
H10	1.472	2.271	0.000
H11	1.957	0.815	0.884
H12	1.957	0.815	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4078	2.3451	3.6620	1.0892	1.0977	1.0977	2.5985	2.5985	4.4827	3.9633	3.9633
O2	1.4078		1.4134	2.3794	2.0225	2.0769	2.0769	2.0621	2.0621	3.3303	2.6419	2.6419
C3	2.3451	1.4134		1.5114	3.2674	2.6369	2.6369	1.0997	1.0997	2.1518	2.1507	2.1507
C4	3.6620	2.3794	1.5114		4.4019	4.0208	4.0208	2.1613	2.1613	1.0912	1.0906	1.0906
H5	1.0892	2.0225	3.2674	4.4019		1.7808	1.7808	3.5822	3.5822	5.3313	4.5596	4.5596
H6	1.0977	2.0769	2.6369	4.0208	1.7808		1.7814	2.9916	2.4075	4.7127	4.2077	4.5667
H7	1.0977	2.0769	2.6369	4.0208	1.7808	1.7814		2.4075	2.9916	4.7127	4.5667	4.2077
H8	2.5985	2.0621	1.0997	2.1613	3.5822	2.9916	2.4075		1.7703	2.4990	3.0677	2.5061
H9	2.5985	2.0621	1.0997	2.1613	3.5822	2.4075	2.9916	1.7703		2.4990	2.5061	3.0677
H10	4.4827	3.3303	2.1518	1.0912	5.3313	4.7127	4.7127	2.4990	2.4990		1.7709	1.7709
H11	3.9633	2.6419	2.1507	1.0906	4.5596	4.2077	4.5667	3.0677	2.5061	1.7709		1.7683
H12	3.9633	2.6419	2.1507	1.0906	4.5596	4.5667	4.2077	2.5061	3.0677	1.7709	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.452	O2	C1	H5	107.500
O2	C1	H6	111.382	O2	C1	H7	111.382
O2	C3	C4	108.834	O2	C3	H8	109.647
O2	C3	H9	109.647	C3	C4	H10	110.502
C3	C4	H11	110.448	C3	C4	H12	110.448
C4	C3	H8	110.747	C4	C3	H9	110.747
H5	C1	H6	109.029	H5	C1	H7	109.029
H6	C1	H7	108.468	H8	C3	H9	107.201
H10	C4	H11	108.521	H10	C4	H12	108.521
H11	C4	H12	108.332

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

using model chemistry: B3PW91/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	-0.633
2	O	-0.465
3	C	-0.006
4	C	-0.711
5	H	0.248
6	H	0.253
7	H	0.253
8	H	0.214
9	H	0.214
10	H	0.217
11	H	0.208
12	H	0.208

	x	y	z	Total
	-0.890	0.730	0.000	1.151
CHELPG
AIM
ESP

	x	y	z
x	7.342	0.840	0.000
y	0.840	7.197	0.000
z	0.000	0.000	6.166

<r²>	103.097
(<r²>)^1/2	10.154

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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