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	hartrees
Energy at 0K	-194.090506
Energy at 298.15K	-194.099367
HF Energy	-194.090506
Nuclear repulsion energy	132.729722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3053	19.37
2	A'	3054	3036	26.39
3	A'	2981	2963	17.16
4	A'	2882	2865	93.03
5	A'	2861	2844	43.16
6	A'	1457	1449	1.18
7	A'	1429	1421	3.02
8	A'	1423	1415	7.01
9	A'	1403	1395	0.17
10	A'	1361	1353	40.37
11	A'	1324	1316	3.70
12	A'	1182	1175	48.98
13	A'	1137	1131	136.96
14	A'	1075	1068	2.88
15	A'	1019	1013	19.10
16	A'	847	842	9.99
17	A'	455	452	0.54
18	A'	277	276	2.32
19	A"	3068	3050	21.96
20	A"	2926	2909	62.99
21	A"	2888	2871	92.24
22	A"	1402	1394	7.68
23	A"	1399	1391	4.05
24	A"	1236	1229	1.46
25	A"	1145	1138	9.80
26	A"	1111	1104	0.12
27	A"	795	790	0.69
28	A"	263	261	1.97
29	A"	212	210	0.58
30	A"	115	114	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	1.239	0.000
O2	0.007	0.718	0.000
C3	0.000	-0.703	0.000
C4	-1.443	-1.178	0.000
H5	1.239	2.344	0.000
H6	1.900	0.923	0.903
H7	1.900	0.923	-0.903
H8	0.545	-1.094	-0.898
H9	0.545	-1.094	0.898
H10	-1.489	-2.286	0.000
H11	-1.976	-0.805	0.897
H12	-1.976	-0.805	-0.897

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4126	2.3482	3.6715	1.1074	1.1188	1.1188	2.6171	2.6171	4.5074	3.9806	3.9806
O2	1.4126		1.4208	2.3872	2.0399	2.1071	2.1071	2.0924	2.0924	3.3556	2.6561	2.6561
C3	2.3482	1.4208		1.5196	3.2889	2.6581	2.6581	1.1207	1.1207	2.1733	2.1726	2.1726
C4	3.6715	2.3872	1.5196		4.4271	4.0502	4.0502	2.1834	2.1834	1.1081	1.1083	1.1083
H5	1.1074	2.0399	3.2889	4.4271		1.8088	1.8088	3.6199	3.6199	5.3735	4.5883	4.5883
H6	1.1188	2.1071	2.6581	4.0502	1.8088		1.8052	3.0233	2.4289	4.7531	4.2433	4.6091
H7	1.1188	2.1071	2.6581	4.0502	1.8088	1.8052		2.4289	3.0233	4.7531	4.6091	4.2433
H8	2.6171	2.0924	1.1207	2.1834	3.6199	3.0233	2.4289		1.7954	2.5231	3.1085	2.5381
H9	2.6171	2.0924	1.1207	2.1834	3.6199	2.4289	3.0233	1.7954		2.5231	2.5381	3.1085
H10	4.5074	3.3556	2.1733	1.1081	5.3735	4.7531	4.7531	2.5231	2.5231		1.7987	1.7987
H11	3.9806	2.6561	2.1726	1.1083	4.5883	4.2433	4.6091	3.1085	2.5381	1.7987		1.7939
H12	3.9806	2.6561	2.1726	1.1083	4.5883	4.6091	4.2433	2.5381	3.1085	1.7987	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.936	O2	C1	H5	107.473
O2	C1	H6	112.167	O2	C1	H7	112.167
O2	C3	C4	108.514	O2	C3	H8	110.272
O2	C3	H9	110.272	C3	C4	H10	110.624
C3	C4	H11	110.556	C3	C4	H12	110.556
C4	C3	H8	110.669	C4	C3	H9	110.669
H5	C1	H6	108.690	H5	C1	H7	108.690
H6	C1	H7	107.564	H8	C3	H9	106.447
H10	C4	H11	108.486	H10	C4	H12	108.486
H11	C4	H12	108.051

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

using model chemistry: PBEPBEultrafine/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	0.074
2	O	-0.276
3	C	0.062
4	C	-0.063
5	H	0.037
6	H	0.015
7	H	0.015
8	H	0.010
9	H	0.010
10	H	0.031
11	H	0.043
12	H	0.043

	x	y	z	Total
	0.759	-0.576	0.000	0.953
CHELPG
AIM
ESP

	x	y	z
x	6.533	0.914	0.000
y	0.914	6.505	0.000
z	0.000	0.000	5.496

<r²>	104.181
(<r²>)^1/2	10.207

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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