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	hartrees
Energy at 0K	-233.558628
Energy at 298.15K	-233.569797
HF Energy	-233.558628
Nuclear repulsion energy	190.314963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3026	33.65
2	A₁	3074	2944	7.05
3	A₁	2998	2872	115.77
4	A₁	1510	1446	3.17
5	A₁	1476	1414	4.00
6	A₁	1436	1376	5.02
7	A₁	1374	1316	0.39
8	A₁	1182	1132	22.80
9	A₁	1085	1040	14.83
10	A₁	862	825	5.10
11	A₁	438	419	0.05
12	A₁	190	182	0.70
13	A₂	3163	3030	0.00
14	A₂	3027	2900	0.00
15	A₂	1457	1395	0.00
16	A₂	1280	1226	0.00
17	A₂	1157	1108	0.00
18	A₂	806	772	0.00
19	A₂	243	232	0.00
20	A₂	105	101	0.00
21	B₁	3163	3030	52.51
22	B₁	3023	2896	112.51
23	B₁	1457	1396	12.27
24	B₁	1285	1231	4.48
25	B₁	1186	1137	10.41
26	B₁	819	785	1.03
27	B₁	246	235	1.18
28	B₁	105	100	4.17
29	B₂	3159	3026	15.08
30	B₂	3073	2944	31.46
31	B₂	2988	2862	10.40
32	B₂	1493	1431	1.57
33	B₂	1474	1412	0.59
34	B₂	1396	1337	43.38
35	B₂	1354	1297	20.88
36	B₂	1188	1138	214.93
37	B₂	1102	1056	0.14
38	B₂	954	914	4.93
39	B₂	428	410	2.99

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.270
C2	0.000	1.172	-0.512
C3	0.000	-1.172	-0.512
C4	0.000	2.371	0.404
C5	0.000	-2.371	0.404
H6	0.888	1.183	-1.167
H7	-0.888	1.183	-1.167
H8	0.888	-1.183	-1.167
H9	-0.888	-1.183	-1.167
H10	0.000	3.295	-0.184
H11	0.000	-3.295	-0.184
H12	-0.888	2.367	1.044
H13	0.888	2.367	1.044
H14	0.888	-2.367	1.044
H15	-0.888	-2.367	1.044

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4091	1.4091	2.3747	2.3747	2.0626	2.0626	2.0626	2.0626	3.3263	3.3263	2.6435	2.6435	2.6435	2.6435
C2	1.4091		2.3443	1.5085	3.6595	1.1039	1.1039	2.6008	2.6008	2.1481	4.4792	2.1532	2.1532	3.9663	3.9663
C3	1.4091	2.3443		3.6595	1.5085	2.6008	2.6008	1.1039	1.1039	4.4792	2.1481	3.9663	3.9663	2.1532	2.1532
C4	2.3747	1.5085	3.6595		4.7419	2.1608	2.1608	3.9857	3.9857	1.0954	5.6965	1.0948	1.0948	4.8624	4.8624
C5	2.3747	3.6595	1.5085	4.7419		3.9857	3.9857	2.1608	2.1608	5.6965	1.0954	4.8624	4.8624	1.0948	1.0948
H6	2.0626	1.1039	2.6008	2.1608	3.9857		1.7764	2.3655	2.9582	2.4935	4.6697	3.0735	2.5083	4.1818	4.5434
H7	2.0626	1.1039	2.6008	2.1608	3.9857	1.7764		2.9582	2.3655	2.4935	4.6697	2.5083	3.0735	4.5434	4.1818
H8	2.0626	2.6008	1.1039	3.9857	2.1608	2.3655	2.9582		1.7764	4.6697	2.4935	4.5434	4.1818	2.5083	3.0735
H9	2.0626	2.6008	1.1039	3.9857	2.1608	2.9582	2.3655	1.7764		4.6697	2.4935	4.1818	4.5434	3.0735	2.5083
H10	3.3263	2.1481	4.4792	1.0954	5.6965	2.4935	2.4935	4.6697	4.6697		6.5902	1.7775	1.7775	5.8611	5.8611
H11	3.3263	4.4792	2.1481	5.6965	1.0954	4.6697	4.6697	2.4935	2.4935	6.5902		5.8611	5.8611	1.7775	1.7775
H12	2.6435	2.1532	3.9663	1.0948	4.8624	3.0735	2.5083	4.5434	4.1818	1.7775	5.8611		1.7759	5.0553	4.7331
H13	2.6435	2.1532	3.9663	1.0948	4.8624	2.5083	3.0735	4.1818	4.5434	1.7775	5.8611	1.7759		4.7331	5.0553
H14	2.6435	3.9663	2.1532	4.8624	1.0948	4.1818	4.5434	2.5083	3.0735	5.8611	1.7775	5.0553	4.7331		1.7759
H15	2.6435	3.9663	2.1532	4.8624	1.0948	4.5434	4.1818	3.0735	2.5083	5.8611	1.7775	4.7331	5.0553	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.919	O1	C2	H6	109.726
O1	C2	H7	109.726	O1	C3	C5	108.919
O1	C3	H8	109.726	O1	C3	H9	109.726
C2	O1	C3	112.577	C2	C4	H10	110.163
C2	C4	H12	110.599	C2	C4	H13	110.599
C3	C5	H11	110.163	C3	C5	H14	110.599
C3	C5	H15	110.599	C4	C2	H6	110.655
C4	C2	H7	110.655	C5	C3	H8	110.655
C5	C3	H9	110.655	H6	C2	H7	107.142
H8	C3	H9	107.142	H10	C4	H12	108.506
H10	C4	H13	108.506	H11	C5	H14	108.506
H11	C5	H15	108.506	H12	C4	H13	108.402
H14	C5	H15	108.402

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)

using model chemistry: B1B95/aug-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	O	-0.587
2	C	0.844
3	C	0.844
4	C	0.588
5	C	0.588
6	H	-0.326
7	H	-0.326
8	H	-0.326
9	H	-0.326
10	H	-0.154
11	H	-0.154
12	H	-0.167
13	H	-0.167
14	H	-0.167
15	H	-0.167

<r²>	175.902
(<r²>)^1/2	13.263

All results from a given calculation for C4H10O (Ethoxy ethane)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)