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	hartrees
Energy at 0K	-194.364153
Energy at 298.15K	-194.373087
HF Energy	-194.364153
Nuclear repulsion energy	133.087941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3011	29.65
2	A'	3117	3001	28.62
3	A'	3046	2932	20.37
4	A'	2978	2867	98.80
5	A'	2960	2849	44.75
6	A'	1532	1474	1.71
7	A'	1508	1452	1.78
8	A'	1503	1447	10.16
9	A'	1479	1424	0.06
10	A'	1430	1377	33.85
11	A'	1399	1347	4.37
12	A'	1233	1187	40.49
13	A'	1155	1112	153.99
14	A'	1115	1073	5.17
15	A'	1028	990	18.26
16	A'	864	832	14.15
17	A'	464	447	0.53
18	A'	288	277	3.00
19	A"	3125	3009	30.26
20	A"	3023	2910	64.17
21	A"	2988	2877	73.90
22	A"	1491	1435	9.43
23	A"	1488	1433	4.69
24	A"	1297	1249	2.09
25	A"	1195	1151	10.53
26	A"	1165	1122	0.05
27	A"	824	793	0.23
28	A"	261	252	2.33
29	A"	211	203	1.65
30	A"	115	111	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.319	1.255	0.000
O2	0.013	0.712	0.000
C3	0.000	-0.709	0.000
C4	-1.443	-1.185	0.000
H5	1.218	2.343	0.000
H6	1.885	0.947	0.894
H7	1.885	0.947	-0.894
H8	0.534	-1.087	-0.889
H9	0.534	-1.087	0.889
H10	-1.481	-2.280	0.000
H11	-1.969	-0.820	0.887
H12	-1.969	-0.820	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4142	2.3656	3.6856	1.0925	1.1016	1.1016	2.6251	2.6251	4.5094	3.9880	3.9880
O2	1.4142		1.4207	2.3917	2.0274	2.0871	2.0871	2.0728	2.0728	3.3442	2.6577	2.6577
C3	2.3656	1.4207		1.5196	3.2855	2.6633	2.6633	1.1035	1.1035	2.1590	2.1627	2.1627
C4	3.6856	2.3917	1.5196		4.4189	4.0520	4.0520	2.1694	2.1694	1.0954	1.0943	1.0943
H5	1.0925	2.0274	3.2855	4.4189		1.7863	1.7863	3.6084	3.6084	5.3527	4.5766	4.5766
H6	1.1016	2.0871	2.6633	4.0520	1.7863		1.7882	3.0236	2.4420	4.7475	4.2395	4.5985
H7	1.1016	2.0871	2.6633	4.0520	1.7863	1.7882		2.4420	3.0236	4.7475	4.5985	4.2395
H8	2.6251	2.0728	1.1035	2.1694	3.6084	3.0236	2.4420		1.7776	2.5041	3.0805	2.5171
H9	2.6251	2.0728	1.1035	2.1694	3.6084	2.4420	3.0236	1.7776		2.5041	2.5171	3.0805
H10	4.5094	3.3442	2.1590	1.0954	5.3527	4.7475	4.7475	2.5041	2.5041		1.7772	1.7772
H11	3.9880	2.6577	2.1627	1.0943	4.5766	4.2395	4.5985	3.0805	2.5171	1.7772		1.7741
H12	3.9880	2.6577	2.1627	1.0943	4.5766	4.5985	4.2395	2.5171	3.0805	1.7772	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.118	O2	C1	H5	107.262
O2	C1	H6	111.508	O2	C1	H7	111.508
O2	C3	C4	108.814	O2	C3	H8	109.765
O2	C3	H9	109.765	C3	C4	H10	110.246
C3	C4	H11	110.604	C3	C4	H12	110.604
C4	C3	H8	110.591	C4	C3	H9	110.591
H5	C1	H6	108.998	H5	C1	H7	108.998
H6	C1	H7	108.510	H8	C3	H9	107.302
H10	C4	H11	108.504	H10	C4	H12	108.504
H11	C4	H12	108.309

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.175
2	O	-0.348
3	C	-0.014
4	C	-0.555
5	H	0.145
6	H	0.124
7	H	0.124
8	H	0.118
9	H	0.118
10	H	0.142
11	H	0.161
12	H	0.161

	x	y	z	Total
	1.062	-0.810	0.000	1.336
CHELPG
AIM
ESP

	x	y	z
x	6.646	0.711	0.000
y	0.711	6.604	0.000
z	0.000	0.000	5.686

<r²>	104.383
(<r²>)^1/2	10.217

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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