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	hartrees
Energy at 0K	-194.302493
Energy at 298.15K	-194.311478
HF Energy	-194.302493
Nuclear repulsion energy	133.993211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3015	23.54
2	A'	3160	3006	30.54
3	A'	3082	2932	15.61
4	A'	3003	2858	82.58
5	A'	2984	2840	39.13
6	A'	1552	1477	1.36
7	A'	1524	1450	4.66
8	A'	1517	1443	6.51
9	A'	1495	1422	0.05
10	A'	1445	1375	41.15
11	A'	1405	1337	3.47
12	A'	1257	1196	73.32
13	A'	1204	1145	114.27
14	A'	1130	1075	6.09
15	A'	1061	1010	17.10
16	A'	889	846	8.86
17	A'	471	448	0.61
18	A'	290	275	2.92
19	A"	3172	3018	24.49
20	A"	3053	2905	63.06
21	A"	3017	2871	76.86
22	A"	1502	1430	7.84
23	A"	1499	1426	3.57
24	A"	1310	1247	1.50
25	A"	1212	1153	9.53
26	A"	1178	1121	0.32
27	A"	829	789	0.64
28	A"	268	255	2.22
29	A"	215	204	1.11
30	A"	118	113	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.313	1.231	0.000
O2	0.013	0.708	0.000
C3	0.000	-0.699	0.000
C4	-1.439	-1.166	0.000
H5	1.230	2.319	0.000
H6	1.881	0.920	0.890
H7	1.881	0.920	-0.890
H8	0.532	-1.086	-0.885
H9	0.532	-1.086	0.885
H10	-1.488	-2.258	0.000
H11	-1.960	-0.795	0.885
H12	-1.960	-0.795	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4008	2.3341	3.6492	1.0912	1.1006	1.1006	2.6001	2.6001	4.4739	3.9494	3.9494
O2	1.4008		1.4073	2.3710	2.0185	2.0799	2.0799	2.0667	2.0667	3.3243	2.6335	2.6335
C3	2.3341	1.4073		1.5126	3.2589	2.6369	2.6369	1.1026	1.1026	2.1550	2.1525	2.1525
C4	3.6492	2.3710	1.5126		4.3894	4.0207	4.0207	2.1616	2.1616	1.0926	1.0920	1.0920
H5	1.0912	2.0185	3.2589	4.3894		1.7808	1.7808	3.5864	3.5864	5.3229	4.5446	4.5446
H6	1.1006	2.0799	2.6369	4.0207	1.7808		1.7801	2.9994	2.4178	4.7163	4.2066	4.5656
H7	1.1006	2.0799	2.6369	4.0207	1.7808	1.7801		2.4178	2.9994	4.7163	4.5656	4.2066
H8	2.6001	2.0667	1.1026	2.1616	3.5864	2.9994	2.4178		1.7700	2.4973	3.0702	2.5088
H9	2.6001	2.0667	1.1026	2.1616	3.5864	2.4178	2.9994	1.7700		2.4973	2.5088	3.0702
H10	4.4739	3.3243	2.1550	1.0926	5.3229	4.7163	4.7163	2.4973	2.4973		1.7736	1.7736
H11	3.9494	2.6335	2.1525	1.0920	4.5446	4.2066	4.5656	3.0702	2.5088	1.7736		1.7694
H12	3.9494	2.6335	2.1525	1.0920	4.5446	4.5656	4.2066	2.5088	3.0702	1.7736	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.441	O2	C1	H5	107.544
O2	C1	H6	111.945	O2	C1	H7	111.945
O2	C3	C4	108.534	O2	C3	H8	110.262
O2	C3	H9	110.262	C3	C4	H10	110.590
C3	C4	H11	110.428	C3	C4	H12	110.428
C4	C3	H8	110.512	C4	C3	H9	110.512
H5	C1	H6	108.686	H5	C1	H7	108.686
H6	C1	H7	107.947	H8	C3	H9	106.761
H10	C4	H11	108.554	H10	C4	H12	108.554
H11	C4	H12	108.217

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

using model chemistry: mPW1PW91/6-31G**

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	-0.126
2	O	-0.482
3	C	0.026
4	C	-0.413
5	H	0.140
6	H	0.111
7	H	0.111
8	H	0.105
9	H	0.105
10	H	0.129
11	H	0.147
12	H	0.147

	x	y	z	Total
	0.937	-0.695	0.000	1.167
CHELPG
AIM
ESP

<r²>	102.431
(<r²>)^1/2	10.121

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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