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	hartrees
Energy at 0K	-193.211304
Energy at 298.15K	-193.220220
HF Energy	-193.211304
Nuclear repulsion energy	131.888882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3021	20.66
2	A'	3138	3010	26.30
3	A'	3072	2947	12.16
4	A'	2993	2872	71.39
5	A'	2982	2861	24.94
6	A'	1590	1525	1.43
7	A'	1572	1508	6.00
8	A'	1562	1498	12.59
9	A'	1505	1444	0.44
10	A'	1452	1393	16.43
11	A'	1419	1362	24.86
12	A'	1216	1167	23.77
13	A'	1125	1079	28.21
14	A'	1115	1069	84.32
15	A'	1010	969	7.12
16	A'	849	814	8.78
17	A'	454	436	1.23
18	A'	275	263	4.36
19	A"	3155	3027	22.40
20	A"	3032	2909	68.01
21	A"	3015	2893	65.10
22	A"	1546	1483	10.82
23	A"	1544	1481	5.05
24	A"	1320	1267	0.01
25	A"	1199	1150	7.67
26	A"	1156	1109	0.40
27	A"	863	828	1.94
28	A"	262	251	3.09
29	A"	213	204	0.44
30	A"	114	109	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	1.249	0.000
O2	0.000	0.719	0.000
C3	0.002	-0.735	0.000
C4	-1.460	-1.168	0.000
H5	1.250	2.338	0.000
H6	1.915	0.938	0.892
H7	1.915	0.938	-0.892
H8	0.523	-1.124	-0.890
H9	0.523	-1.124	0.890
H10	-1.542	-2.260	0.000
H11	-1.960	-0.768	0.888
H12	-1.960	-0.768	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4480	2.3969	3.7046	1.0931	1.1020	1.1020	2.6649	2.6649	4.5454	3.9746	3.9746
O2	1.4480		1.4536	2.3858	2.0449	2.1242	2.1242	2.1125	2.1125	3.3543	2.6158	2.6158
C3	2.3969	1.4536		1.5250	3.3160	2.6937	2.6937	1.1028	1.1028	2.1702	2.1537	2.1537
C4	3.7046	2.3858	1.5250		4.4307	4.0775	4.0775	2.1748	2.1748	1.0954	1.0944	1.0944
H5	1.0931	2.0449	3.3160	4.4307		1.7878	1.7878	3.6471	3.6471	5.3787	4.5539	4.5539
H6	1.1020	2.1242	2.6937	4.0775	1.7878		1.7843	3.0606	2.4880	4.7935	4.2345	4.5934
H7	1.1020	2.1242	2.6937	4.0775	1.7878	1.7843		2.4880	3.0606	4.7935	4.5934	4.2345
H8	2.6649	2.1125	1.1028	2.1748	3.6471	3.0606	2.4880		1.7807	2.5197	3.0751	2.5087
H9	2.6649	2.1125	1.1028	2.1748	3.6471	2.4880	3.0606	1.7807		2.5197	2.5087	3.0751
H10	4.5454	3.3543	2.1702	1.0954	5.3787	4.7935	4.7935	2.5197	2.5197		1.7857	1.7857
H11	3.9746	2.6158	2.1537	1.0944	4.5539	4.2345	4.5934	3.0751	2.5087	1.7857		1.7760
H12	3.9746	2.6158	2.1537	1.0944	4.5539	4.5934	4.2345	2.5087	3.0751	1.7857	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.393	O2	C1	H5	106.334
O2	C1	H6	112.106	O2	C1	H7	112.106
O2	C3	C4	106.425	O2	C3	H8	110.701
O2	C3	H9	110.701	C3	C4	H10	110.762
C3	C4	H11	109.521	C3	C4	H12	109.521
C4	C3	H8	110.686	C4	C3	H9	110.686
H5	C1	H6	109.063	H5	C1	H7	109.063
H6	C1	H7	108.099	H8	C3	H9	107.674
H10	C4	H11	109.265	H10	C4	H12	109.265
H11	C4	H12	108.468

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

using model chemistry: B3PW91/3-21G*

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	-0.366
2	O	-0.486
3	C	-0.162
4	C	-0.637
5	H	0.225
6	H	0.190
7	H	0.190
8	H	0.193
9	H	0.193
10	H	0.205
11	H	0.228
12	H	0.228

	x	y	z	Total
	1.165	-0.790	0.000	1.408
CHELPG
AIM
ESP

	x	y	z
x	5.466	0.785	0.000
y	0.785	5.641	0.000
z	0.000	0.000	4.674

<r²>	104.783
(<r²>)^1/2	10.236