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	hartrees
Energy at 0K	-193.316124
Energy at 298.15K	-193.325031
HF Energy	-193.316124
Nuclear repulsion energy	134.335274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3055	9.61
2	A'	3064	3030	16.93
3	A'	2987	2954	11.64
4	A'	2875	2844	79.46
5	A'	2852	2821	44.27
6	A'	1440	1425	4.02
7	A'	1409	1394	5.49
8	A'	1404	1389	3.80
9	A'	1384	1369	6.64
10	A'	1352	1337	40.99
11	A'	1300	1286	0.35
12	A'	1227	1213	170.24
13	A'	1172	1159	16.29
14	A'	1081	1069	1.79
15	A'	1058	1047	27.63
16	A'	865	855	5.36
17	A'	463	458	0.69
18	A'	280	277	2.72
19	A"	3079	3045	11.67
20	A"	2922	2890	47.00
21	A"	2877	2845	93.11
22	A"	1376	1361	14.28
23	A"	1374	1359	4.86
24	A"	1224	1211	2.45
25	A"	1143	1131	10.68
26	A"	1108	1096	0.58
27	A"	787	778	1.55
28	A"	268	265	1.89
29	A"	213	211	0.26
30	A"	126	125	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	1.213	0.000
O2	0.002	0.713	0.000
C3	0.000	-0.683	0.000
C4	-1.420	-1.164	0.000
H5	1.242	2.320	0.000
H6	1.875	0.883	0.902
H7	1.875	0.883	-0.902
H8	0.555	-1.070	-0.897
H9	0.555	-1.070	0.897
H10	-1.467	-2.271	0.000
H11	-1.954	-0.788	0.897
H12	-1.954	-0.788	-0.897

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3887	2.2977	3.6102	1.1080	1.1208	1.1208	2.5626	2.5626	4.4470	3.9217	3.9217
O2	1.3887		1.3959	2.3541	2.0300	2.0857	2.0857	2.0706	2.0706	3.3250	2.6232	2.6232
C3	2.2977	1.3959		1.4993	3.2498	2.6039	2.6039	1.1234	1.1234	2.1612	2.1525	2.1525
C4	3.6102	2.3541	1.4993		4.3841	3.9822	3.9822	2.1716	2.1716	1.1080	1.1090	1.1090
H5	1.1080	2.0300	3.2498	4.3841		1.8108	1.8108	3.5729	3.5729	5.3299	4.5472	4.5472
H6	1.1208	2.0857	2.6039	3.9822	1.8108		1.8036	2.9646	2.3566	4.6821	4.1775	4.5482
H7	1.1208	2.0857	2.6039	3.9822	1.8108	1.8036		2.3566	2.9646	4.6821	4.5482	4.1775
H8	2.5626	2.0706	1.1234	2.1716	3.5729	2.9646	2.3566		1.7939	2.5169	3.0972	2.5250
H9	2.5626	2.0706	1.1234	2.1716	3.5729	2.3566	2.9646	1.7939		2.5169	2.5250	3.0972
H10	4.4470	3.3250	2.1612	1.1080	5.3299	4.6821	4.6821	2.5169	2.5169		1.7998	1.7998
H11	3.9217	2.6232	2.1525	1.1090	4.5472	4.1775	4.5482	3.0972	2.5250	1.7998		1.7932
H12	3.9217	2.6232	2.1525	1.1090	4.5472	4.5482	4.1775	2.5250	3.0972	1.7998	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.210	O2	C1	H5	108.275
O2	C1	H6	111.988	O2	C1	H7	111.988
O2	C3	C4	108.755	O2	C3	H8	110.080
O2	C3	H9	110.080	C3	C4	H10	111.082
C3	C4	H11	110.337	C3	C4	H12	110.337
C4	C3	H8	110.975	C4	C3	H9	110.975
H5	C1	H6	108.678	H5	C1	H7	108.678
H6	C1	H7	107.144	H8	C3	H9	105.959
H10	C4	H11	108.548	H10	C4	H12	108.548
H11	C4	H12	107.900

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

using model chemistry: LSDA/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	-0.045
2	O	-0.223
3	C	-0.027
4	C	-0.166
5	H	0.073
6	H	0.044
7	H	0.044
8	H	0.039
9	H	0.039
10	H	0.066
11	H	0.078
12	H	0.078

	x	y	z	Total
	0.729	-0.554	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	6.510	0.853	0.000
y	0.853	6.467	0.000
z	0.000	0.000	5.591

<r²>	101.765
(<r²>)^1/2	10.088

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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