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	hartrees
Energy at 0K	-232.073137
Energy at 298.15K	-232.084135
HF Energy	-232.073137
Nuclear repulsion energy	186.788976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	3048	25.70
2	A₁	2999	2971	5.91
3	A₁	2902	2876	89.66
4	A₁	1552	1537	1.00
5	A₁	1525	1511	5.01
6	A₁	1411	1398	6.27
7	A₁	1406	1393	4.85
8	A₁	1143	1132	10.61
9	A₁	1008	998	4.61
10	A₁	812	805	4.71
11	A₁	422	418	0.08
12	A₁	180	178	0.71
13	A₂	3080	3052	0.00
14	A₂	2921	2895	0.00
15	A₂	1503	1489	0.00
16	A₂	1277	1265	0.00
17	A₂	1133	1122	0.00
18	A₂	836	829	0.00
19	A₂	238	236	0.00
20	A₂	113	112	0.00
21	B₁	3080	3052	44.69
22	B₁	2920	2894	129.12
23	B₁	1503	1489	15.03
24	B₁	1275	1263	0.14
25	B₁	1170	1159	10.59
26	B₁	846	838	4.51
27	B₁	239	237	1.70
28	B₁	97	96	4.51
29	B₂	3076	3048	15.74
30	B₂	2998	2971	20.39
31	B₂	2891	2864	11.36
32	B₂	1534	1520	1.53
33	B₂	1520	1506	12.51
34	B₂	1406	1394	17.72
35	B₂	1335	1322	59.00
36	B₂	1103	1093	79.89
37	B₂	1048	1038	85.03
38	B₂	925	916	6.03
39	B₂	398	395	5.94

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.283
C2	0.000	1.209	-0.547
C3	0.000	-1.209	-0.547
C4	0.000	2.394	0.425
C5	0.000	-2.394	0.425
H6	0.898	1.240	-1.204
H7	-0.898	1.240	-1.204
H8	0.898	-1.240	-1.204
H9	-0.898	-1.240	-1.204
H10	0.000	3.350	-0.125
H11	0.000	-3.350	-0.125
H12	-0.895	2.343	1.067
H13	0.895	2.343	1.067
H14	0.895	-2.343	1.067
H15	-0.895	-2.343	1.067

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4663	1.4663	2.3980	2.3980	2.1337	2.1337	2.1337	2.1337	3.3747	3.3747	2.6282	2.6282	2.6282	2.6282
C2	1.4663		2.4181	1.5324	3.7316	1.1126	1.1126	2.6900	2.6900	2.1820	4.5785	2.1662	2.1662	4.0032	4.0032
C3	1.4663	2.4181		3.7316	1.5324	2.6900	2.6900	1.1126	1.1126	4.5785	2.1820	4.0032	4.0032	2.1662	2.1662
C4	2.3980	1.5324	3.7316		4.7876	2.1882	2.1882	4.0822	4.0822	1.1032	5.7701	1.1024	1.1024	4.8636	4.8636
C5	2.3980	3.7316	1.5324	4.7876		4.0822	4.0822	2.1882	2.1882	5.7701	1.1032	4.8636	4.8636	1.1024	1.1024
H6	2.1337	1.1126	2.6900	2.1882	4.0822		1.7952	2.4805	3.0620	2.5336	4.7998	3.0960	2.5245	4.2425	4.6055
H7	2.1337	1.1126	2.6900	2.1882	4.0822	1.7952		3.0620	2.4805	2.5336	4.7998	2.5245	3.0960	4.6055	4.2425
H8	2.1337	2.6900	1.1126	4.0822	2.1882	2.4805	3.0620		1.7952	4.7998	2.5336	4.6055	4.2425	2.5245	3.0960
H9	2.1337	2.6900	1.1126	4.0822	2.1882	3.0620	2.4805	1.7952		4.7998	2.5336	4.2425	4.6055	3.0960	2.5245
H10	3.3747	2.1820	4.5785	1.1032	5.7701	2.5336	2.5336	4.7998	4.7998		6.7000	1.7988	1.7988	5.8854	5.8854
H11	3.3747	4.5785	2.1820	5.7701	1.1032	4.7998	4.7998	2.5336	2.5336	6.7000		5.8854	5.8854	1.7988	1.7988
H12	2.6282	2.1662	4.0032	1.1024	4.8636	3.0960	2.5245	4.6055	4.2425	1.7988	5.8854		1.7892	5.0168	4.6869
H13	2.6282	2.1662	4.0032	1.1024	4.8636	2.5245	3.0960	4.2425	4.6055	1.7988	5.8854	1.7892		4.6869	5.0168
H14	2.6282	4.0032	2.1662	4.8636	1.1024	4.2425	4.6055	2.5245	3.0960	5.8854	1.7988	5.0168	4.6869		1.7892
H15	2.6282	4.0032	2.1662	4.8636	1.1024	4.6055	4.2425	3.0960	2.5245	5.8854	1.7988	4.6869	5.0168	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	106.183	O1	C2	H6	110.919
O1	C2	H7	110.919	O1	C3	C5	106.183
O1	C3	H8	110.919	O1	C3	H9	110.919
C2	O1	C3	111.088	C2	C4	H10	110.715
C2	C4	H12	109.520	C2	C4	H13	109.520
C3	C5	H11	110.715	C3	C5	H14	109.520
C3	C5	H15	109.520	C4	C2	H6	110.647
C4	C2	H7	110.647	C5	C3	H8	110.647
C5	C3	H9	110.647	H6	C2	H7	107.563
H8	C3	H9	107.563	H10	C4	H12	109.282
H10	C4	H13	109.282	H11	C5	H14	109.282
H11	C5	H15	109.282	H12	C4	H13	108.485
H14	C5	H15	108.485

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

using model chemistry: PBEPBE/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	O	-0.435
2	C	-0.171
3	C	-0.171
4	C	-0.616
5	C	-0.616
6	H	0.184
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.198
11	H	0.198
12	H	0.219
13	H	0.219
14	H	0.219
15	H	0.219

<r²>	180.085
(<r²>)^1/2	13.420

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

using model chemistry: PBEPBE/3-21G

States and conformations

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