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	hartrees
Energy at 0K	-231.346322
Energy at 298.15K	-231.357508
HF Energy	-230.858832
Nuclear repulsion energy	186.914954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3031	25.59
2	A₁	3101	2959	2.72
3	A₁	3035	2897	73.63
4	A₁	1638	1564	0.01
5	A₁	1607	1533	5.79
6	A₁	1492	1424	7.74
7	A₁	1488	1421	0.01
8	A₁	1194	1139	8.69
9	A₁	1026	979	2.59
10	A₁	835	797	7.03
11	A₁	430	410	0.24
12	A₁	184	176	0.73
13	A₂	3188	3043	0.00
14	A₂	3065	2926	0.00
15	A₂	1589	1517	0.00
16	A₂	1350	1289	0.00
17	A₂	1206	1151	0.00
18	A₂	873	833	0.00
19	A₂	253	242	0.00
20	A₂	106	101	0.00
21	B₁	3188	3043	43.36
22	B₁	3065	2926	109.04
23	B₁	1589	1517	9.24
24	B₁	1348	1287	0.03
25	B₁	1237	1181	11.53
26	B₁	883	843	1.64
27	B₁	260	248	2.23
28	B₁	95	91	5.43
29	B₂	3176	3031	16.01
30	B₂	3100	2959	21.81
31	B₂	3030	2893	4.57
32	B₂	1623	1549	4.76
33	B₂	1605	1532	5.51
34	B₂	1490	1423	9.77
35	B₂	1422	1357	71.90
36	B₂	1153	1100	45.36
37	B₂	1093	1043	84.69
38	B₂	947	904	2.92
39	B₂	410	391	6.22

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.271
C2	0.000	1.218	-0.554
C3	0.000	-1.218	-0.554
C4	0.000	2.393	0.434
C5	0.000	-2.393	0.434
H6	0.890	1.249	-1.200
H7	-0.890	1.249	-1.200
H8	0.890	-1.249	-1.200
H9	-0.890	-1.249	-1.200
H10	0.000	3.349	-0.099
H11	0.000	-3.349	-0.099
H12	-0.888	2.332	1.068
H13	0.888	2.332	1.068
H14	0.888	-2.332	1.068
H15	-0.888	-2.332	1.068

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4708	1.4708	2.3984	2.3984	2.1251	2.1251	2.1251	2.1251	3.3694	3.3694	2.6194	2.6194	2.6194	2.6194
C2	1.4708		2.4360	1.5350	3.7435	1.1003	1.1003	2.7013	2.7013	2.1791	4.5897	2.1588	2.1588	4.0025	4.0025
C3	1.4708	2.4360		3.7435	1.5350	2.7013	2.7013	1.1003	1.1003	4.5897	2.1791	4.0025	4.0025	2.1588	2.1588
C4	2.3984	1.5350	3.7435		4.7856	2.1843	2.1843	4.0899	4.0899	1.0948	5.7666	1.0929	1.0929	4.8488	4.8488
C5	2.3984	3.7435	1.5350	4.7856		4.0899	4.0899	2.1843	2.1843	5.7666	1.0948	4.8488	4.8488	1.0929	1.0929
H6	2.1251	1.1003	2.7013	2.1843	4.0899		1.7796	2.4985	3.0675	2.5326	4.8114	3.0788	2.5138	4.2391	4.5967
H7	2.1251	1.1003	2.7013	2.1843	4.0899	1.7796		3.0675	2.4985	2.5326	4.8114	2.5138	3.0788	4.5967	4.2391
H8	2.1251	2.7013	1.1003	4.0899	2.1843	2.4985	3.0675		1.7796	4.8114	2.5326	4.5967	4.2391	2.5138	3.0788
H9	2.1251	2.7013	1.1003	4.0899	2.1843	3.0675	2.4985	1.7796		4.8114	2.5326	4.2391	4.5967	3.0788	2.5138
H10	3.3694	2.1791	4.5897	1.0948	5.7666	2.5326	2.5326	4.8114	4.8114		6.6982	1.7850	1.7850	5.8670	5.8670
H11	3.3694	4.5897	2.1791	5.7666	1.0948	4.8114	4.8114	2.5326	2.5326	6.6982		5.8670	5.8670	1.7850	1.7850
H12	2.6194	2.1588	4.0025	1.0929	4.8488	3.0788	2.5138	4.5967	4.2391	1.7850	5.8670		1.7757	4.9899	4.6632
H13	2.6194	2.1588	4.0025	1.0929	4.8488	2.5138	3.0788	4.2391	4.5967	1.7850	5.8670	1.7757		4.6632	4.9899
H14	2.6194	4.0025	2.1588	4.8488	1.0929	4.2391	4.5967	2.5138	3.0788	5.8670	1.7850	4.9899	4.6632		1.7757
H15	2.6194	4.0025	2.1588	4.8488	1.0929	4.5967	4.2391	3.0788	2.5138	5.8670	1.7850	4.6632	4.9899	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	105.841	O1	C2	H6	110.663
O1	C2	H7	110.663	O1	C3	C5	105.841
O1	C3	H8	110.663	O1	C3	H9	110.663
C2	O1	C3	111.810	C2	C4	H10	110.800
C2	C4	H12	109.314	C2	C4	H13	109.314
C3	C5	H11	110.800	C3	C5	H14	109.314
C3	C5	H15	109.314	C4	C2	H6	110.884
C4	C2	H7	110.884	C5	C3	H8	110.884
C5	C3	H9	110.884	H6	C2	H7	107.933
H8	C3	H9	107.933	H10	C4	H12	109.358
H10	C4	H13	109.358	H11	C5	H14	109.358
H11	C5	H15	109.358	H12	C4	H13	108.663
H14	C5	H15	108.663

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

using model chemistry: MP2/3-21G

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	ESP
1	O	-0.498	-0.458
2	C	-0.097	0.330
3	C	-0.097	0.330
4	C	-0.554	-0.343
5	C	-0.554	-0.343
6	H	0.164	-0.020
7	H	0.164	-0.021
8	H	0.164	-0.020
9	H	0.164	-0.021
10	H	0.175	0.081
11	H	0.175	0.081
12	H	0.199	0.101
13	H	0.199	0.101
14	H	0.199	0.101
15	H	0.199	0.101

	x	y	z	Total
	0.000	0.000	-1.315	1.315
CHELPG
AIM
ESP	0.008	0.000	-1.313	1.313

<r²>	180.382
(<r²>)^1/2	13.431

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

using model chemistry: MP2/3-21G

States and conformations

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