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	hartrees
Energy at 0K	-193.171215
Energy at 298.15K	-193.180154
HF Energy	-193.171215
Nuclear repulsion energy	132.374913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3037	19.52
2	A'	3163	3026	25.14
3	A'	3096	2962	11.46
4	A'	3016	2885	68.02
5	A'	3007	2877	22.46
6	A'	1596	1527	1.49
7	A'	1578	1509	5.86
8	A'	1568	1500	12.44
9	A'	1512	1446	0.48
10	A'	1459	1395	16.89
11	A'	1427	1365	23.50
12	A'	1223	1170	27.35
13	A'	1134	1085	80.89
14	A'	1126	1077	28.79
15	A'	1020	976	7.69
16	A'	858	820	8.69
17	A'	453	434	1.31
18	A'	273	261	4.37
19	A"	3181	3044	20.85
20	A"	3058	2925	60.07
21	A"	3041	2909	67.57
22	A"	1552	1485	10.65
23	A"	1549	1482	5.69
24	A"	1326	1269	0.00
25	A"	1206	1153	8.53
26	A"	1162	1112	0.26
27	A"	866	828	1.85
28	A"	262	251	2.99
29	A"	213	204	0.49
30	A"	116	111	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.344	1.241	0.000
O2	0.000	0.715	0.000
C3	0.002	-0.733	0.000
C4	-1.457	-1.159	0.000
H5	1.251	2.327	0.000
H6	1.907	0.928	0.890
H7	1.907	0.928	-0.890
H8	0.523	-1.119	-0.888
H9	0.523	-1.119	0.888
H10	-1.546	-2.247	0.000
H11	-1.952	-0.757	0.885
H12	-1.952	-0.757	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4434	2.3872	3.6889	1.0896	1.0985	1.0985	2.6523	2.6523	4.5300	3.9546	3.9546
O2	1.4434		1.4485	2.3741	2.0404	2.1152	2.1152	2.1042	2.1042	3.3416	2.6000	2.6000
C3	2.3872	1.4485		1.5202	3.3052	2.6792	2.6792	1.0993	1.0993	2.1653	2.1454	2.1454
C4	3.6889	2.3741	1.5202		4.4145	4.0576	4.0576	2.1703	2.1703	1.0919	1.0910	1.0910
H5	1.0896	2.0404	3.3052	4.4145		1.7831	1.7831	3.6325	3.6325	5.3616	4.5335	4.5335
H6	1.0985	2.1152	2.6792	4.0576	1.7831		1.7790	3.0439	2.4710	4.7743	4.2107	4.5694
H7	1.0985	2.1152	2.6792	4.0576	1.7831	1.7790		2.4710	3.0439	4.7743	4.5694	4.2107
H8	2.6523	2.1042	1.0993	2.1703	3.6325	3.0439	2.4710		1.7759	2.5178	3.0658	2.5011
H9	2.6523	2.1042	1.0993	2.1703	3.6325	2.4710	3.0439	1.7759		2.5178	2.5011	3.0658
H10	4.5300	3.3416	2.1653	1.0919	5.3616	4.7743	4.7743	2.5178	2.5178		1.7806	1.7806
H11	3.9546	2.6000	2.1454	1.0910	4.5335	4.2107	4.5694	3.0658	2.5011	1.7806		1.7703
H12	3.9546	2.6000	2.1454	1.0910	4.5335	4.5694	4.2107	2.5011	3.0658	1.7806	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.273	O2	C1	H5	106.482
O2	C1	H6	111.925	O2	C1	H7	111.925
O2	C3	C4	106.179	O2	C3	H8	110.607
O2	C3	H9	110.607	C3	C4	H10	110.921
C3	C4	H11	109.392	C3	C4	H12	109.392
C4	C3	H8	110.864	C4	C3	H9	110.864
H5	C1	H6	109.156	H5	C1	H7	109.156
H6	C1	H7	108.140	H8	C3	H9	107.751
H10	C4	H11	109.319	H10	C4	H12	109.319
H11	C4	H12	108.456

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

using model chemistry: B1B95/3-21G

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	-0.352
2	O	-0.497
3	C	-0.157
4	C	-0.625
5	H	0.222
6	H	0.187
7	H	0.187
8	H	0.191
9	H	0.191
10	H	0.202
11	H	0.225
12	H	0.225

	x	y	z	Total
	1.184	-0.797	0.000	1.427
CHELPG
AIM
ESP

	x	y	z
x	5.413	0.771	0.000
y	0.771	5.583	0.000
z	0.000	0.000	4.637

<r²>	104.027
(<r²>)^1/2	10.199

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

using model chemistry: B1B95/3-21G

States and conformations

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