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	hartrees
Energy at 0K	-232.241513
Energy at 298.15K	-232.252995
HF Energy	-232.241513
Nuclear repulsion energy	191.277860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	2925	66.05
2	A₁	3167	2871	3.28
3	A₁	3122	2830	122.52
4	A₁	1661	1505	1.40
5	A₁	1618	1467	5.47
6	A₁	1588	1439	3.39
7	A₁	1525	1383	0.27
8	A₁	1288	1167	31.28
9	A₁	1133	1027	10.09
10	A₁	934	846	8.95
11	A₁	468	424	0.18
12	A₁	205	186	0.67
13	A₂	3236	2933	0.00
14	A₂	3132	2839	0.00
15	A₂	1599	1449	0.00
16	A₂	1409	1277	0.00
17	A₂	1274	1155	0.00
18	A₂	873	792	0.00
19	A₂	270	244	0.00
20	A₂	98	89	0.00
21	B₁	3237	2934	100.98
22	B₁	3136	2843	122.89
23	B₁	1599	1450	9.45
24	B₁	1421	1288	6.49
25	B₁	1304	1182	11.90
26	B₁	888	805	0.04
27	B₁	278	252	1.81
28	B₁	116	105	4.96
29	B₂	3226	2924	29.31
30	B₂	3166	2870	49.30
31	B₂	3107	2816	5.44
32	B₂	1642	1489	3.24
33	B₂	1615	1464	0.05
34	B₂	1544	1400	53.41
35	B₂	1508	1367	35.19
36	B₂	1284	1164	258.19
37	B₂	1184	1073	4.86
38	B₂	1007	912	3.77
39	B₂	464	421	2.36

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.308
C2	0.000	1.189	-0.522
C3	0.000	-1.189	-0.522
C4	0.000	2.404	0.390
C5	0.000	-2.404	0.390
H6	0.865	1.175	-1.129
H7	-0.865	1.175	-1.129
H8	0.865	-1.175	-1.129
H9	-0.865	-1.175	-1.129
H10	0.000	3.286	-0.200
H11	0.000	-3.286	-0.200
H12	-0.865	2.390	1.009
H13	0.865	2.390	1.009
H14	0.865	-2.390	1.009
H15	-0.865	-2.390	1.009

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4493	1.4493	2.4049	2.4049	2.0480	2.0480	2.0480	2.0480	3.3248	3.3248	2.6372	2.6372	2.6372	2.6372
C2	1.4493		2.3775	1.5188	3.7061	1.0572	1.0572	2.5898	2.5898	2.1215	4.4860	2.1297	2.1297	3.9877	3.9877
C3	1.4493	2.3775		3.7061	1.5188	2.5898	2.5898	1.0572	1.0572	4.4860	2.1215	3.9877	3.9877	2.1297	2.1297
C4	2.4049	1.5188	3.7061		4.8070	2.1365	2.1365	3.9831	3.9831	1.0615	5.7198	1.0641	1.0641	4.9105	4.9105
C5	2.4049	3.7061	1.5188	4.8070		3.9831	3.9831	2.1365	2.1365	5.7198	1.0615	4.9105	4.9105	1.0641	1.0641
H6	2.0480	1.0572	2.5898	2.1365	3.9831		1.7303	2.3509	2.9190	2.4626	4.6383	3.0071	2.4593	4.1578	4.5035
H7	2.0480	1.0572	2.5898	2.1365	3.9831	1.7303		2.9190	2.3509	2.4626	4.6383	2.4593	3.0071	4.5035	4.1578
H8	2.0480	2.5898	1.0572	3.9831	2.1365	2.3509	2.9190		1.7303	4.6383	2.4626	4.5035	4.1578	2.4593	3.0071
H9	2.0480	2.5898	1.0572	3.9831	2.1365	2.9190	2.3509	1.7303		4.6383	2.4626	4.1578	4.5035	3.0071	2.4593
H10	3.3248	2.1215	4.4860	1.0615	5.7198	2.4626	2.4626	4.6383	4.6383		6.5715	1.7359	1.7359	5.8677	5.8677
H11	3.3248	4.4860	2.1215	5.7198	1.0615	4.6383	4.6383	2.4626	2.4626	6.5715		5.8677	5.8677	1.7359	1.7359
H12	2.6372	2.1297	3.9877	1.0641	4.9105	3.0071	2.4593	4.5035	4.1578	1.7359	5.8677		1.7308	5.0843	4.7806
H13	2.6372	2.1297	3.9877	1.0641	4.9105	2.4593	3.0071	4.1578	4.5035	1.7359	5.8677	1.7308		4.7806	5.0843
H14	2.6372	3.9877	2.1297	4.9105	1.0641	4.1578	4.5035	2.4593	3.0071	5.8677	1.7359	5.0843	4.7806		1.7308
H15	2.6372	3.9877	2.1297	4.9105	1.0641	4.5035	4.1578	3.0071	2.4593	5.8677	1.7359	4.7806	5.0843	1.7308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.220	O1	C2	H6	108.570
O1	C2	H7	108.570	O1	C3	C5	108.220
O1	C3	H8	108.570	O1	C3	H9	108.570
C2	O1	C3	110.210	C2	C4	H10	109.328
C2	C4	H12	109.833	C2	C4	H13	109.833
C3	C5	H11	109.328	C3	C5	H14	109.833
C3	C5	H15	109.833	C4	C2	H6	110.791
C4	C2	H7	110.791	C5	C3	H8	110.791
C5	C3	H9	110.791	H6	C2	H7	109.828
H8	C3	H9	109.828	H10	C4	H12	109.503
H10	C4	H13	109.503	H11	C5	H14	109.503
H11	C5	H15	109.503	H12	C4	H13	108.826
H14	C5	H15	108.826

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

using model chemistry: HF/Def2TZVPP

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	-0.397
2	C	0.154
3	C	0.154
4	C	-0.159
5	C	-0.159
6	H	0.024
7	H	0.024
8	H	0.024
9	H	0.024
10	H	0.042
11	H	0.042
12	H	0.057
13	H	0.057
14	H	0.057
15	H	0.057

<r²>	175.024
(<r²>)^1/2	13.230

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

using model chemistry: HF/Def2TZVPP

States and conformations

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