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	hartrees
Energy at 0K	-194.318336
Energy at 298.15K	-194.327155
HF Energy	-194.318336
Nuclear repulsion energy	131.210272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3038	37.54
2	A'	3142	3020	44.17
3	A'	3052	2934	24.14
4	A'	2995	2879	113.47
5	A'	2983	2867	43.93
6	A'	1542	1482	4.67
7	A'	1525	1466	2.66
8	A'	1515	1456	14.74
9	A'	1484	1426	0.66
10	A'	1440	1384	25.40
11	A'	1415	1360	10.56
12	A'	1211	1164	21.76
13	A'	1123	1080	22.37
14	A'	1111	1068	94.15
15	A'	1018	979	15.94
16	A'	826	794	10.75
17	A'	449	431	1.19
18	A'	274	263	5.36
19	A"	3155	3032	48.29
20	A"	3061	2942	88.68
21	A"	3030	2913	73.15
22	A"	1505	1446	12.49
23	A"	1503	1445	8.54
24	A"	1292	1242	0.12
25	A"	1181	1135	8.94
26	A"	1143	1099	0.31
27	A"	841	808	3.41
28	A"	247	237	2.75
29	A"	200	192	2.08
30	A"	104	100	5.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.327	1.304	0.000
O2	0.000	0.716	0.000
C3	0.009	-0.744	0.000
C4	-1.444	-1.214	0.000
H5	1.187	2.388	0.000
H6	1.900	1.011	0.896
H7	1.900	1.011	-0.896
H8	0.543	-1.114	-0.893
H9	0.543	-1.114	0.893
H10	-1.495	-2.311	0.000
H11	-1.966	-0.839	0.888
H12	-1.966	-0.839	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4519	2.4354	3.7445	1.0935	1.1030	1.1030	2.6941	2.6941	4.5859	4.0277	4.0277
O2	1.4519		1.4596	2.4103	2.0509	2.1211	2.1211	2.1073	2.1073	3.3755	2.6586	2.6586
C3	2.4354	1.4596		1.5274	3.3463	2.7307	2.7307	1.1047	1.1047	2.1718	2.1671	2.1671
C4	3.7445	2.4103	1.5274		4.4609	4.1152	4.1152	2.1814	2.1814	1.0980	1.0959	1.0959
H5	1.0935	2.0509	3.3463	4.4609		1.7912	1.7912	3.6712	3.6712	5.4105	4.5979	4.5979
H6	1.1030	2.1211	2.7307	4.1152	1.7912		1.7926	3.0914	2.5208	4.8331	4.2849	4.6416
H7	1.1030	2.1211	2.7307	4.1152	1.7912	1.7926		2.5208	3.0914	4.8331	4.6416	4.2849
H8	2.6941	2.1073	1.1047	2.1814	3.6712	3.0914	2.5208		1.7866	2.5266	3.0892	2.5239
H9	2.6941	2.1073	1.1047	2.1814	3.6712	2.5208	3.0914	1.7866		2.5266	2.5239	3.0892
H10	4.5859	3.3755	2.1718	1.0980	5.4105	4.8331	4.8331	2.5266	2.5266		1.7825	1.7825
H11	4.0277	2.6586	2.1671	1.0959	4.5979	4.2849	4.6416	3.0892	2.5239	1.7825		1.7760
H12	4.0277	2.6586	2.1671	1.0959	4.5979	4.6416	4.2849	2.5239	3.0892	1.7825	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.538	O2	C1	H5	106.515
O2	C1	H6	111.516	O2	C1	H7	111.516
O2	C3	C4	107.571	O2	C3	H8	109.754
O2	C3	H9	109.754	C3	C4	H10	110.559
C3	C4	H11	110.314	C3	C4	H12	110.314
C4	C3	H8	110.918	C4	C3	H9	110.918
H5	C1	H6	109.272	H5	C1	H7	109.272
H6	C1	H7	108.697	H8	C3	H9	107.925
H10	C4	H11	108.674	H10	C4	H12	108.674
H11	C4	H12	108.245

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

using model chemistry: B3LYP/LANL2DZ

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	-0.445
2	O	-0.319
3	C	-0.163
4	C	-0.621
5	H	0.222
6	H	0.187
7	H	0.187
8	H	0.171
9	H	0.171
10	H	0.183
11	H	0.214
12	H	0.214

	x	y	z	Total
	1.484	-0.987	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	5.510	0.769	0.000
y	0.769	5.758	0.000
z	0.000	0.000	4.707

<r²>	106.264
(<r²>)^1/2	10.308

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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