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	hartrees
Energy at 0K	-54.149946
Energy at 298.15K	-54.161408
HF Energy	-53.343799
Nuclear repulsion energy	142.434961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3042	22.57
2	A	3197	3036	28.32
3	A	3188	3027	36.44
4	A	3187	3025	3.94
5	A	3181	3020	10.68
6	A	3178	3017	3.98
7	A	3117	2960	8.25
8	A	3109	2952	18.79
9	A	3093	2936	25.09
10	A	3090	2934	21.62
11	A	1532	1455	7.27
12	A	1528	1451	2.72
13	A	1527	1450	5.86
14	A	1519	1442	12.45
15	A	1501	1425	11.03
16	A	1490	1414	4.92
17	A	1444	1370	6.01
18	A	1435	1362	6.75
19	A	1347	1278	0.21
20	A	1319	1252	4.76
21	A	1282	1217	2.28
22	A	1269	1205	0.82
23	A	1107	1051	11.47
24	A	1091	1036	11.03
25	A	1083	1028	8.90
26	A	1063	1009	105.03
27	A	1041	988	12.26
28	A	1007	956	5.47
29	A	988	938	12.86
30	A	799	759	9.43
31	A	766	727	10.01
32	A	712	676	15.71
33	A	630	598	6.73
34	A	462	439	5.23
35	A	369	351	1.60
36	A	313	297	3.36
37	A	299	284	1.80
38	A	239	227	0.99
39	A	210	200	6.49
40	A	199	189	4.46
41	A	120	114	2.93
42	A	78	74	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	-1.316	-0.587
H2	2.108	-2.167	-0.409
H3	0.584	-1.675	-1.202
H4	1.974	-0.537	-1.146
C5	-2.209	-0.584	0.106
H6	-2.517	-0.298	1.128
H7	-3.119	-0.647	-0.517
H8	-1.755	-1.588	0.144
C9	-1.242	0.458	-0.497
H10	-1.751	1.424	-0.664
H11	-0.803	0.138	-1.457
C12	0.951	-0.745	0.764
H13	0.262	-1.418	1.305
S14	0.150	0.911	0.616
O15	1.100	1.764	-0.240
H16	1.815	-0.537	1.420

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1050	1.1030	1.1036	3.7728	4.4190	4.5953	3.2761	3.2053	4.1960	2.8006	1.5418	2.2239	2.8343	3.1163	2.1874
H2	1.1050		1.7863	1.7939	4.6269	5.2197	5.4447	3.9451	4.2567	5.2773	3.8584	2.1771	2.6283	3.7894	4.0622	2.4679
H3	1.1030	1.7863		1.7964	3.2718	4.1161	3.9042	2.7005	2.8950	3.9173	2.2973	2.2054	2.5402	3.1902	3.6080	3.1118
H4	1.1036	1.7939	1.7964		4.3664	5.0394	5.1327	4.0834	3.4280	4.2367	2.8749	2.1768	3.1167	2.9205	2.6233	2.5715
C5	3.7728	4.6269	3.2718	4.3664		1.1050	1.1047	1.1030	1.5443	2.1987	2.2227	3.2316	2.8700	2.8383	4.0720	4.2333
H6	4.4190	5.2197	4.1161	5.0394	1.1050		1.7861	1.7925	2.1999	2.6010	3.1321	3.5152	3.0009	2.9722	4.3825	4.3482
H7	4.5953	5.4447	3.9042	5.1327	1.1047	1.7861		1.7844	2.1784	2.4864	2.6196	4.2678	3.9170	3.7937	4.8670	5.3018
H8	3.2761	3.9451	2.7005	4.0834	1.1030	1.7925	1.7844		2.2051	3.1189	2.5397	2.9014	2.3332	3.1773	4.4202	3.9343
C9	3.2053	4.2567	2.8950	3.4280	1.5443	2.1999	2.1784	2.2051		1.1045	1.1029	2.8007	3.0043	1.8381	2.6935	3.7429
H10	4.1960	5.2773	3.9173	4.2367	2.1987	2.6010	2.4864	3.1189	1.1045		1.7833	3.7469	4.0002	2.3477	2.9018	4.5720
H11	2.8006	3.8584	2.2973	2.8749	2.2227	3.1321	2.6196	2.5397	1.1029	1.7833		2.9647	3.3441	2.4087	2.7835	3.9485
C12	1.5418	2.1771	2.2054	2.1768	3.2316	3.5152	4.2678	2.9014	2.8007	3.7469	2.9647		1.1048	1.8449	2.7063	1.1047
H13	2.2239	2.6283	2.5402	3.1167	2.8700	3.0009	3.9170	2.3332	3.0043	4.0002	3.3441	1.1048		2.4309	3.6352	1.7892
S14	2.8343	3.7894	3.1902	2.9205	2.8383	2.9722	3.7937	3.1773	1.8381	2.3477	2.4087	1.8449	2.4309		1.5376	2.3488
O15	3.1163	4.0622	3.6080	2.6233	4.0720	4.3825	4.8670	4.4202	2.6935	2.9018	2.7835	2.7063	3.6352	1.5376		2.9265
H16	2.1874	2.4679	3.1118	2.5715	4.2333	4.3482	5.3018	3.9343	3.7429	4.5720	3.9485	1.1047	1.7892	2.3488	2.9265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.309	C1	C12	S14	113.321
C1	C12	H16	110.398	H2	C1	H3	107.999
H2	C1	H4	108.633	H2	C1	C12	109.572
H3	C1	H4	109.005	H3	C1	C12	111.926
H4	C1	C12	109.636	C5	C9	H10	111.129
C5	C9	H11	113.149	C5	C9	S14	113.812
H6	C5	H7	107.864	H6	C5	H8	108.548
H6	C5	C9	111.190	H7	C5	H8	107.857
H7	C5	C9	109.522	H8	C5	C9	111.727
C9	S14	C12	99.002	C9	S14	O15	105.512
H10	C9	H11	107.782	H10	C9	S14	102.998
H11	C9	S14	107.316	C12	S14	O15	105.922
H13	C12	S14	108.373	H13	C12	H16	108.150
S14	C12	H16	102.653

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)

using model chemistry: MP2/CEP-31G*

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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All results from a given calculation for C4H10OS (Diethyl sulfoxide)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)