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	hartrees
Energy at 0K	-194.349467
Energy at 298.15K	-194.358410
HF Energy	-194.349467
Nuclear repulsion energy	133.153864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3023	26.00
2	A'	3112	3019	30.83
3	A'	3038	2947	18.18
4	A'	2957	2868	90.43
5	A'	2937	2849	39.01
6	A'	1507	1462	1.03
7	A'	1478	1433	4.80
8	A'	1473	1429	4.85
9	A'	1457	1413	0.14
10	A'	1413	1370	41.26
11	A'	1378	1337	5.23
12	A'	1226	1189	52.39
13	A'	1166	1131	144.16
14	A'	1108	1074	4.22
15	A'	1037	1006	17.11
16	A'	869	843	12.03
17	A'	465	451	0.58
18	A'	285	277	2.40
19	A"	3118	3025	27.96
20	A"	2999	2909	69.85
21	A"	2964	2875	84.72
22	A"	1453	1410	8.34
23	A"	1452	1408	2.08
24	A"	1282	1244	1.66
25	A"	1185	1150	10.75
26	A"	1151	1116	0.02
27	A"	821	796	0.32
28	A"	266	258	2.17
29	A"	213	207	0.94
30	A"	114	110	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.317	1.243	0.000
O2	0.014	0.710	0.000
C3	0.000	-0.706	0.000
C4	-1.444	-1.175	0.000
H5	1.227	2.340	0.000
H6	1.893	0.934	0.897
H7	1.893	0.934	-0.897
H8	0.538	-1.094	-0.892
H9	0.538	-1.094	0.892
H10	-1.494	-2.275	0.000
H11	-1.971	-0.800	0.892
H12	-1.971	-0.800	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4082	2.3522	3.6703	1.1000	1.1101	1.1101	2.6208	2.6208	4.5037	3.9729	3.9729
O2	1.4082		1.4155	2.3827	2.0316	2.0942	2.0942	2.0798	2.0798	3.3444	2.6488	2.6488
C3	2.3522	1.4155		1.5184	3.2830	2.6598	2.6598	1.1117	1.1117	2.1671	2.1656	2.1656
C4	3.6703	2.3827	1.5184		4.4141	4.0478	4.0478	2.1746	2.1746	1.1016	1.1014	1.1014
H5	1.1000	2.0316	3.2830	4.4141		1.7960	1.7960	3.6144	3.6144	5.3573	4.5696	4.5696
H6	1.1101	2.0942	2.6598	4.0478	1.7960		1.7938	3.0248	2.4392	4.7511	4.2353	4.5975
H7	1.1101	2.0942	2.6598	4.0478	1.7960	1.7938		2.4392	3.0248	4.7511	4.5975	4.2353
H8	2.6208	2.0798	1.1117	2.1746	3.6144	3.0248	2.4392		1.7839	2.5134	3.0922	2.5260
H9	2.6208	2.0798	1.1117	2.1746	3.6144	2.4392	3.0248	1.7839		2.5134	2.5260	3.0922
H10	4.5037	3.3444	2.1671	1.1016	5.3573	4.7511	4.7511	2.5134	2.5134		1.7884	1.7884
H11	3.9729	2.6488	2.1656	1.1014	4.5696	4.2353	4.5975	3.0922	2.5260	1.7884		1.7833
H12	3.9729	2.6488	2.1656	1.1014	4.5696	4.5975	4.2353	2.5260	3.0922	1.7884	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.825	O2	C1	H5	107.558
O2	C1	H6	111.987	O2	C1	H7	111.987
O2	C3	C4	108.561	O2	C3	H8	110.189
O2	C3	H9	110.189	C3	C4	H10	110.601
C3	C4	H11	110.494	C3	C4	H12	110.494
C4	C3	H8	110.598	C4	C3	H9	110.598
H5	C1	H6	108.713	H5	C1	H7	108.713
H6	C1	H7	107.799	H8	C3	H9	106.706
H10	C4	H11	108.539	H10	C4	H12	108.539
H11	C4	H12	108.097

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

using model chemistry: B3LYPultrafine/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	0.130
2	O	-0.317
3	C	0.110
4	C	-0.021
5	H	0.025
6	H	0.003
7	H	0.003
8	H	-0.003
9	H	-0.003
10	H	0.016
11	H	0.029
12	H	0.029

	x	y	z	Total
	0.850	-0.611	0.000	1.046
CHELPG
AIM
ESP

	x	y	z
x	6.254	0.833	0.000
y	0.833	6.272	0.000
z	0.000	0.000	5.331

<r²>	103.837
(<r²>)^1/2	10.190

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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