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	hartrees
Energy at 0K	-194.342320
Energy at 298.15K	-194.351276
HF Energy	-194.342320
Nuclear repulsion energy	133.768932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3015	28.34
2	A'	3125	3013	24.11
3	A'	3050	2941	16.93
4	A'	2976	2869	89.61
5	A'	2958	2852	39.93
6	A'	1529	1474	2.44
7	A'	1501	1448	2.93
8	A'	1496	1442	8.15
9	A'	1475	1422	0.42
10	A'	1428	1377	33.99
11	A'	1395	1345	1.50
12	A'	1236	1192	40.78
13	A'	1167	1126	147.42
14	A'	1118	1078	4.92
15	A'	1041	1004	19.21
16	A'	872	841	12.23
17	A'	466	449	0.55
18	A'	286	276	2.80
19	A"	3130	3019	26.65
20	A"	3020	2913	61.41
21	A"	2986	2879	70.73
22	A"	1479	1426	14.14
23	A"	1478	1425	0.00
24	A"	1299	1252	1.73
25	A"	1195	1152	9.01
26	A"	1163	1122	0.20
27	A"	825	796	0.42
28	A"	264	254	2.03
29	A"	210	203	1.48
30	A"	115	111	3.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	1.244	0.000
O2	0.009	0.712	0.000
C3	0.000	-0.700	0.000
C4	-1.432	-1.182	0.000
H5	1.221	2.330	0.000
H6	1.876	0.936	0.891
H7	1.876	0.936	-0.891
H8	0.534	-1.080	-0.886
H9	0.534	-1.080	0.886
H10	-1.465	-2.274	0.000
H11	-1.960	-0.821	0.885
H12	-1.960	-0.821	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4051	2.3438	3.6608	1.0903	1.0997	1.0997	2.6047	2.6047	4.4804	3.9669	3.9669
O2	1.4051		1.4121	2.3801	2.0214	2.0805	2.0805	2.0665	2.0665	3.3303	2.6478	2.6478
C3	2.3438	1.4121		1.5108	3.2668	2.6435	2.6435	1.1017	1.1017	2.1503	2.1535	2.1535
C4	3.6608	2.3801	1.5108		4.4014	4.0273	4.0273	2.1585	2.1585	1.0926	1.0916	1.0916
H5	1.0903	2.0214	3.2668	4.4014		1.7801	1.7801	3.5894	3.5894	5.3304	4.5639	4.5639
H6	1.0997	2.0805	2.6435	4.0273	1.7801		1.7823	3.0032	2.4212	4.7177	4.2187	4.5773
H7	1.0997	2.0805	2.6435	4.0273	1.7801	1.7823		2.4212	3.0032	4.7177	4.5773	4.2187
H8	2.6047	2.0665	1.1017	2.1585	3.5894	3.0032	2.4212		1.7714	2.4912	3.0691	2.5069
H9	2.6047	2.0665	1.1017	2.1585	3.5894	2.4212	3.0032	1.7714		2.4912	2.5069	3.0691
H10	4.4804	3.3303	2.1503	1.0926	5.3304	4.7177	4.7177	2.4912	2.4912		1.7717	1.7717
H11	3.9669	2.6478	2.1535	1.0916	4.5639	4.2187	4.5773	3.0691	2.5069	1.7717		1.7697
H12	3.9669	2.6478	2.1535	1.0916	4.5639	4.5773	4.2187	2.5069	3.0691	1.7717	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.601	O2	C1	H5	107.530
O2	C1	H6	111.742	O2	C1	H7	111.742
O2	C3	C4	108.985	O2	C3	H8	109.971
O2	C3	H9	109.971	C3	C4	H10	110.338
C3	C4	H11	110.654	C3	C4	H12	110.654
C4	C3	H8	110.444	C4	C3	H9	110.444
H5	C1	H6	108.746	H5	C1	H7	108.746
H6	C1	H7	108.256	H8	C3	H9	107.012
H10	C4	H11	108.408	H10	C4	H12	108.408
H11	C4	H12	108.302

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

using model chemistry: B3PW91/TZVP

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	-0.200
2	O	-0.264
3	C	-0.077
4	C	-0.329
5	H	0.134
6	H	0.098
7	H	0.098
8	H	0.091
9	H	0.091
10	H	0.110
11	H	0.123
12	H	0.123

	x	y	z	Total
	1.022	-0.753	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	6.542	0.690	0.000
y	0.690	6.564	0.000
z	0.000	0.000	5.782

<r²>	103.153
(<r²>)^1/2	10.156

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

using model chemistry: B3PW91/TZVP

States and conformations

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