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	hartrees
Energy at 0K	-194.324965
Energy at 298.15K	-194.333951
HF Energy	-194.324965
Nuclear repulsion energy	134.111616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3002	20.32
2	A'	3136	2997	17.36
3	A'	3058	2922	12.47
4	A'	3014	2881	75.56
5	A'	3005	2871	28.33
6	A'	1534	1467	2.98
7	A'	1514	1447	5.51
8	A'	1504	1437	4.31
9	A'	1482	1417	0.29
10	A'	1430	1366	30.12
11	A'	1395	1334	0.79
12	A'	1255	1200	72.25
13	A'	1202	1149	119.56
14	A'	1122	1072	4.30
15	A'	1063	1016	17.94
16	A'	883	843	8.52
17	A'	473	452	0.72
18	A'	291	278	2.81
19	A"	3138	2999	19.63
20	A"	3062	2926	40.09
21	A"	3036	2901	49.68
22	A"	1499	1432	8.16
23	A"	1484	1419	5.39
24	A"	1306	1249	1.99
25	A"	1203	1150	8.99
26	A"	1172	1120	0.06
27	A"	821	785	0.29
28	A"	260	248	2.97
29	A"	211	202	0.27
30	A"	115	110	2.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	-1.231	0.000
O2	-0.009	-0.711	0.000
C3	0.000	0.699	0.000
C4	1.435	1.170	0.000
H5	-1.238	-2.316	0.000
H6	-1.866	-0.908	0.890
H7	-1.866	-0.908	-0.890
H8	-0.534	1.069	-0.885
H9	-0.534	1.069	0.885
H10	1.481	2.259	0.000
H11	1.952	0.799	0.883
H12	1.952	0.799	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4054	2.3358	3.6512	1.0873	1.0952	1.0952	2.5851	2.5851	4.4719	3.9464	3.9464
O2	1.4054		1.4103	2.3719	2.0216	2.0683	2.0683	2.0555	2.0555	3.3227	2.6280	2.6280
C3	2.3358	1.4103		1.5108	3.2597	2.6186	2.6186	1.0973	1.0973	2.1508	2.1451	2.1451
C4	3.6512	2.3719	1.5108		4.3936	4.0013	4.0013	2.1612	2.1612	1.0894	1.0888	1.0888
H5	1.0873	2.0216	3.2597	4.3936		1.7796	1.7796	3.5686	3.5686	5.3220	4.5455	4.5455
H6	1.0952	2.0683	2.6186	4.0013	1.7796		1.7790	2.9716	2.3838	4.6930	4.1824	4.5426
H7	1.0952	2.0683	2.6186	4.0013	1.7796	1.7790		2.3838	2.9716	4.6930	4.5426	4.1824
H8	2.5851	2.0555	1.0973	2.1612	3.5686	2.9716	2.3838		1.7695	2.5018	3.0626	2.5007
H9	2.5851	2.0555	1.0973	2.1612	3.5686	2.3838	2.9716	1.7695		2.5018	2.5007	3.0626
H10	4.4719	3.3227	2.1508	1.0894	5.3220	4.6930	4.6930	2.5018	2.5018		1.7704	1.7704
H11	3.9464	2.6280	2.1451	1.0888	4.5455	4.1824	4.5426	3.0626	2.5007	1.7704		1.7667
H12	3.9464	2.6280	2.1451	1.0888	4.5455	4.5426	4.1824	2.5007	3.0626	1.7704	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.100	O2	C1	H5	107.706
O2	C1	H6	110.997	O2	C1	H7	110.997
O2	C3	C4	108.535	O2	C3	H8	109.478
O2	C3	H9	109.478	C3	C4	H10	110.570
C3	C4	H11	110.157	C3	C4	H12	110.157
C4	C3	H8	110.931	C4	C3	H9	110.931
H5	C1	H6	109.249	H5	C1	H7	109.249
H6	C1	H7	108.613	H8	C3	H9	107.471
H10	C4	H11	108.731	H10	C4	H12	108.731
H11	C4	H12	108.443

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.898
2	O	-0.347
3	C	-0.238
4	C	-0.849
5	H	0.302
6	H	0.321
7	H	0.321
8	H	0.334
9	H	0.334
10	H	0.216
11	H	0.252
12	H	0.252

	x	y	z	Total
	-0.962	0.763	0.000	1.228
CHELPG
AIM
ESP

	x	y	z
x	7.099	0.813	0.000
y	0.813	7.005	0.000
z	0.000	0.000	5.969

<r²>	102.716
(<r²>)^1/2	10.135

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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