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	hartrees
Energy at 0K	-194.419698
Energy at 298.15K	-194.428657
HF Energy	-194.419698
Nuclear repulsion energy	133.356948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3000	29.57
2	A'	3105	2991	28.26
3	A'	3040	2928	18.09
4	A'	2970	2861	89.58
5	A'	2951	2843	40.05
6	A'	1534	1478	1.91
7	A'	1507	1452	2.51
8	A'	1502	1447	8.53
9	A'	1481	1427	0.10
10	A'	1432	1380	32.12
11	A'	1406	1354	2.82
12	A'	1234	1189	31.05
13	A'	1142	1100	156.74
14	A'	1118	1077	6.01
15	A'	1025	987	16.91
16	A'	863	831	15.10
17	A'	465	448	0.52
18	A'	288	277	2.83
19	A"	3112	2998	30.24
20	A"	3008	2898	66.04
21	A"	2975	2866	70.46
22	A"	1486	1432	12.23
23	A"	1485	1431	0.59
24	A"	1301	1253	1.64
25	A"	1197	1153	9.25
26	A"	1165	1123	0.04
27	A"	829	799	0.20
28	A"	265	255	2.14
29	A"	213	205	1.58
30	A"	115	111	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.315	1.254	0.000
O2	0.011	0.712	0.000
C3	0.000	-0.707	0.000
C4	-1.438	-1.186	0.000
H5	1.217	2.339	0.000
H6	1.881	0.948	0.891
H7	1.881	0.948	-0.891
H8	0.532	-1.086	-0.886
H9	0.532	-1.086	0.886
H10	-1.473	-2.278	0.000
H11	-1.963	-0.823	0.885
H12	-1.963	-0.823	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4121	2.3609	3.6782	1.0894	1.0988	1.0988	2.6212	2.6212	4.4994	3.9808	3.9808
O2	1.4121		1.4188	2.3875	2.0250	2.0846	2.0846	2.0706	2.0706	3.3377	2.6531	2.6531
C3	2.3609	1.4188		1.5152	3.2798	2.6593	2.6593	1.1006	1.1006	2.1534	2.1567	2.1567
C4	3.6782	2.3875	1.5152		4.4123	4.0448	4.0448	2.1620	2.1620	1.0923	1.0911	1.0911
H5	1.0894	2.0250	3.2798	4.4123		1.7799	1.7799	3.6028	3.6028	5.3429	4.5713	4.5713
H6	1.0988	2.0846	2.6593	4.0448	1.7799		1.7821	3.0189	2.4406	4.7382	4.2330	4.5904
H7	1.0988	2.0846	2.6593	4.0448	1.7799	1.7821		2.4406	3.0189	4.7382	4.5904	4.2330
H8	2.6212	2.0706	1.1006	2.1620	3.6028	3.0189	2.4406		1.7715	2.4953	3.0710	2.5094
H9	2.6212	2.0706	1.1006	2.1620	3.6028	2.4406	3.0189	1.7715		2.4953	2.5094	3.0710
H10	4.4994	3.3377	2.1534	1.0923	5.3429	4.7382	4.7382	2.4953	2.4953		1.7713	1.7713
H11	3.9808	2.6531	2.1567	1.0911	4.5713	4.2330	4.5904	3.0710	2.5094	1.7713		1.7692
H12	3.9808	2.6531	2.1567	1.0911	4.5713	4.5904	4.2330	2.5094	3.0710	1.7713	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.020	O2	C1	H5	107.393
O2	C1	H6	111.642	O2	C1	H7	111.642
O2	C3	C4	108.879	O2	C3	H8	109.896
O2	C3	H9	109.896	C3	C4	H10	110.295
C3	C4	H11	110.632	C3	C4	H12	110.632
C4	C3	H8	110.488	C4	C3	H9	110.488
H5	C1	H6	108.858	H5	C1	H7	108.858
H6	C1	H7	108.378	H8	C3	H9	107.184
H10	C4	H11	108.437	H10	C4	H12	108.437
H11	C4	H12	108.336

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

using model chemistry: B3LYPultrafine/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	-0.182
2	O	-0.283
3	C	-0.058
4	C	-0.314
5	H	0.130
6	H	0.096
7	H	0.096
8	H	0.087
9	H	0.087
10	H	0.104
11	H	0.118
12	H	0.118

	x	y	z	Total
	1.046	-0.752	0.000	1.288
CHELPG
AIM
ESP

	x	y	z
x	6.617	0.717	0.000
y	0.717	6.657	0.000
z	0.000	0.000	5.840

<r²>	104.018
(<r²>)^1/2	10.199

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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