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	hartrees
Energy at 0K	-631.383997
Energy at 298.15K
HF Energy	-631.092802
Nuclear repulsion energy	329.243296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3017	13.76
2	A	3174	3011	14.98
3	A	3166	3004	33.56
4	A	3163	3000	12.05
5	A	3156	2994	5.06
6	A	3151	2990	1.70
7	A	3110	2950	5.98
8	A	3104	2945	13.76
9	A	3091	2933	18.28
10	A	3088	2929	15.48
11	A	1558	1478	4.28
12	A	1553	1474	8.05
13	A	1549	1470	2.25
14	A	1548	1469	11.95
15	A	1520	1442	8.03
16	A	1509	1432	3.86
17	A	1460	1385	4.99
18	A	1451	1377	6.26
19	A	1348	1279	0.15
20	A	1323	1255	4.42
21	A	1295	1229	1.59
22	A	1284	1218	0.64
23	A	1113	1056	14.81
24	A	1097	1041	36.45
25	A	1083	1028	10.68
26	A	1070	1015	55.59
27	A	1046	993	5.89
28	A	1006	954	1.74
29	A	995	944	8.01
30	A	812	770	9.72
31	A	779	739	8.00
32	A	687	651	20.43
33	A	603	572	7.40
34	A	474	449	5.04
35	A	365	347	0.94
36	A	308	292	3.15
37	A	279	265	1.37
38	A	223	211	2.63
39	A	211	201	4.96
40	A	200	190	4.65
41	A	124	118	2.28
42	A	46	44	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.473	1.470	0.549
H2	2.131	2.305	0.295
H3	0.679	1.853	1.195
H4	2.048	0.728	1.108
C5	-2.265	0.681	-0.092
H6	-2.604	0.248	-1.036
H7	-3.143	0.829	0.543
H8	-1.839	1.666	-0.301
C9	-1.264	-0.234	0.610
H10	-1.734	-1.175	0.909
H11	-0.842	0.218	1.512
C12	0.918	0.835	-0.721
H13	0.214	1.485	-1.250
S14	0.117	-0.786	-0.447
O15	1.039	-1.587	0.439
H16	1.731	0.599	-1.413

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0932	1.0929	1.0920	3.8732	4.5423	4.6598	3.4248	3.2247	4.1727	2.8022	1.5245	2.1965	2.8137	3.0893	2.1624
H2	1.0932		1.7670	1.7757	4.7015	5.3315	5.4816	4.0645	4.2511	5.2370	3.8307	2.1592	2.5948	3.7623	4.0446	2.4467
H3	1.0929	1.7670		1.7742	3.4197	4.2823	4.0100	2.9348	2.9113	3.8829	2.2557	2.1827	2.5164	3.1584	3.5408	3.0794
H4	1.0920	1.7757	1.7742		4.4768	5.1455	5.2225	4.2394	3.4852	4.2392	2.9626	2.1525	3.0821	2.9049	2.6129	2.5440
C5	3.8732	4.7015	3.4197	4.4768		1.0937	1.0930	1.0929	1.5270	2.1747	2.1935	3.2477	2.8516	2.8198	4.0424	4.2093
H6	4.5423	5.3315	4.2823	5.1455	1.0937		1.7665	1.7714	2.1772	2.5627	3.0989	3.5847	3.0854	2.9702	4.3378	4.3659
H7	4.6598	5.4816	4.0100	5.2225	1.0930	1.7665		1.7642	2.1594	2.4765	2.5704	4.2524	3.8614	3.7698	4.8305	5.2563
H8	3.4248	4.0645	2.9348	4.2394	1.0929	1.7714	1.7642		2.1842	3.0898	2.5256	2.9094	2.2686	3.1394	4.4056	3.8882
C9	3.2247	4.2511	2.9113	3.4852	1.5270	2.1772	2.1594	2.1842		1.0935	1.0936	2.7707	2.9332	1.8249	2.6767	3.7094
H10	4.1727	5.2370	3.8829	4.2392	2.1747	2.5627	2.4765	3.0898	1.0935		1.7607	3.7058	3.9419	2.3281	2.8431	4.5332
H11	2.8022	3.8307	2.2557	2.9626	2.1935	3.0989	2.5704	2.5256	1.0936	1.7607		2.9093	3.2176	2.4011	2.8192	3.9143
C12	1.5245	2.1592	2.1827	2.1525	3.2477	3.5847	4.2524	2.9094	2.7707	3.7058	2.9093		1.0949	1.8283	2.6881	1.0938
H13	2.1965	2.5948	2.5164	3.0821	2.8516	3.0854	3.8614	2.2686	2.9332	3.9419	3.2176	1.0949		2.4109	3.6019	1.7648
S14	2.8137	3.7623	3.1584	2.9049	2.8198	2.9702	3.7698	3.1394	1.8249	2.3281	2.4011	1.8283	2.4109		1.5088	2.3354
O15	3.0893	4.0446	3.5408	2.6129	4.0424	4.3378	4.8305	4.4056	2.6767	2.8431	2.8192	2.6881	3.6019	1.5088		2.9471
H16	2.1624	2.4467	3.0794	2.5440	4.2093	4.3659	5.2563	3.8882	3.7094	4.5332	3.9143	1.0938	1.7648	2.3354	2.9471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.947	C1	C12	S14	113.805
C1	C12	H16	110.273	H2	C1	H3	107.861
H2	C1	H4	108.707	H2	C1	C12	110.056
H3	C1	H4	108.593	H3	C1	C12	111.954
H4	C1	C12	109.594	C5	C9	H10	111.094
C5	C9	H11	112.600	C5	C9	S14	114.249
H6	C5	H7	107.771	H6	C5	H8	108.213
H6	C5	C9	111.280	H7	C5	H8	107.619
H7	C5	C9	109.904	H8	C5	C9	111.895
C9	S14	C12	98.650	C9	S14	O15	106.432
H10	C9	H11	107.226	H10	C9	S14	102.943
H11	C9	S14	108.080	C12	S14	O15	106.931
H13	C12	S14	108.503	H13	C12	H16	107.479
S14	C12	H16	103.224

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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