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	hartrees
Energy at 0K	-232.389004
Energy at 298.15K	-232.400109
HF Energy	-232.389004
Nuclear repulsion energy	187.532223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3023	30.30
2	A₁	3066	2958	4.77
3	A₁	2989	2884	85.37
4	A₁	1601	1545	0.49
5	A₁	1572	1516	5.16
6	A₁	1462	1410	2.87
7	A₁	1459	1408	6.30
8	A₁	1176	1135	11.48
9	A₁	1022	986	3.78
10	A₁	834	805	6.52
11	A₁	430	415	0.17
12	A₁	184	177	0.75
13	A₂	3140	3030	0.00
14	A₂	3007	2901	0.00
15	A₂	1551	1497	0.00
16	A₂	1321	1275	0.00
17	A₂	1174	1133	0.00
18	A₂	860	829	0.00
19	A₂	243	234	0.00
20	A₂	108	104	0.00
21	B₁	3140	3030	51.78
22	B₁	3008	2902	121.22
23	B₁	1552	1497	12.41
24	B₁	1320	1273	0.02
25	B₁	1208	1166	11.95
26	B₁	870	840	2.85
27	B₁	246	237	2.05
28	B₁	97	93	5.27
29	B₂	3133	3023	18.76
30	B₂	3065	2958	23.99
31	B₂	2978	2874	8.63
32	B₂	1584	1528	3.58
33	B₂	1568	1513	9.03
34	B₂	1458	1407	12.09
35	B₂	1388	1339	66.62
36	B₂	1138	1098	79.75
37	B₂	1079	1041	89.78
38	B₂	942	909	3.73
39	B₂	410	396	5.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.260
C2	0.000	1.213	-0.548
C3	0.000	-1.213	-0.548
C4	0.000	2.385	0.434
C5	0.000	-2.385	0.434
H6	0.890	1.250	-1.197
H7	-0.890	1.250	-1.197
H8	0.890	-1.250	-1.197
H9	-0.890	-1.250	-1.197
H10	0.000	3.341	-0.101
H11	0.000	-3.341	-0.101
H12	-0.887	2.329	1.071
H13	0.887	2.329	1.071
H14	0.887	-2.329	1.071
H15	-0.887	-2.329	1.071

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4580	1.4580	2.3917	2.3917	2.1161	2.1161	2.1161	2.1161	3.3600	3.3600	2.6209	2.6209	2.6209	2.6209
C2	1.4580		2.4262	1.5294	3.7302	1.1016	1.1016	2.6980	2.6980	2.1739	4.5756	2.1574	2.1574	3.9945	3.9945
C3	1.4580	2.4262		3.7302	1.5294	2.6980	2.6980	1.1016	1.1016	4.5756	2.1739	3.9945	3.9945	2.1574	2.1574
C4	2.3917	1.5294	3.7302		4.7708	2.1773	2.1773	4.0826	4.0826	1.0948	5.7509	1.0936	1.0936	4.8394	4.8394
C5	2.3917	3.7302	1.5294	4.7708		4.0826	4.0826	2.1773	2.1773	5.7509	1.0948	4.8394	4.8394	1.0936	1.0936
H6	2.1161	1.1016	2.6980	2.1773	4.0826		1.7792	2.5000	3.0685	2.5224	4.8026	3.0765	2.5115	4.2371	4.5946
H7	2.1161	1.1016	2.6980	2.1773	4.0826	1.7792		3.0685	2.5000	2.5224	4.8026	2.5115	3.0765	4.5946	4.2371
H8	2.1161	2.6980	1.1016	4.0826	2.1773	2.5000	3.0685		1.7792	4.8026	2.5224	4.5946	4.2371	2.5115	3.0765
H9	2.1161	2.6980	1.1016	4.0826	2.1773	3.0685	2.5000	1.7792		4.8026	2.5224	4.2371	4.5946	3.0765	2.5115
H10	3.3600	2.1739	4.5756	1.0948	5.7509	2.5224	2.5224	4.8026	4.8026		6.6811	1.7843	1.7843	5.8571	5.8571
H11	3.3600	4.5756	2.1739	5.7509	1.0948	4.8026	4.8026	2.5224	2.5224	6.6811		5.8571	5.8571	1.7843	1.7843
H12	2.6209	2.1574	3.9945	1.0936	4.8394	3.0765	2.5115	4.5946	4.2371	1.7843	5.8571		1.7746	4.9848	4.6583
H13	2.6209	2.1574	3.9945	1.0936	4.8394	2.5115	3.0765	4.2371	4.5946	1.7843	5.8571	1.7746		4.6583	4.9848
H14	2.6209	3.9945	2.1574	4.8394	1.0936	4.2371	4.5946	2.5115	3.0765	5.8571	1.7843	4.9848	4.6583		1.7746
H15	2.6209	3.9945	2.1574	4.8394	1.0936	4.5946	4.2371	3.0765	2.5115	5.8571	1.7843	4.6583	4.9848	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	106.352	O1	C2	H6	110.761
O1	C2	H7	110.761	O1	C3	C5	106.352
O1	C3	H8	110.761	O1	C3	H9	110.761
C2	O1	C3	112.623	C2	C4	H10	110.779
C2	C4	H12	109.545	C2	C4	H13	109.545
C3	C5	H11	110.779	C3	C5	H14	109.545
C3	C5	H15	109.545	C4	C2	H6	110.642
C4	C2	H7	110.642	C5	C3	H8	110.642
C5	C3	H9	110.642	H6	C2	H7	107.715
H8	C3	H9	107.715	H10	C4	H12	109.241
H10	C4	H13	109.241	H11	C5	H14	109.241
H11	C5	H15	109.241	H12	C4	H13	108.450
H14	C5	H15	108.450

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

using model chemistry: B3LYP/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	-0.487	-0.429
2	C	-0.119	0.292
3	C	-0.119	0.292
4	C	-0.571	-0.373
5	C	-0.571	-0.373
6	H	0.171	-0.009
7	H	0.171	-0.010
8	H	0.171	-0.009
9	H	0.171	-0.010
10	H	0.182	0.092
11	H	0.182	0.092
12	H	0.204	0.111
13	H	0.204	0.110
14	H	0.204	0.110
15	H	0.204	0.111

	x	y	z	Total
	0.000	0.000	-1.231	1.231
CHELPG
AIM
ESP	0.006	0.000	-1.223	1.223

<r²>	179.290
(<r²>)^1/2	13.390

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

using model chemistry: B3LYP/3-21G

States and conformations

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