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	hartrees
Energy at 0K	-630.447337
Energy at 298.15K	-630.458928
HF Energy	-629.604950
Nuclear repulsion energy	331.365220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3031	9.42
2	A	3211	3028	15.45
3	A	3205	3022	17.72
4	A	3198	3016	9.90
5	A	3188	3006	2.28
6	A	3183	3002	2.33
7	A	3130	2952	4.73
8	A	3125	2947	9.43
9	A	3115	2937	13.82
10	A	3112	2934	11.95
11	A	1571	1482	3.91
12	A	1568	1479	8.95
13	A	1564	1475	2.46
14	A	1560	1471	12.44
15	A	1534	1447	11.63
16	A	1521	1434	5.47
17	A	1471	1387	6.00
18	A	1463	1379	8.78
19	A	1369	1291	0.63
20	A	1344	1267	2.20
21	A	1310	1235	1.52
22	A	1295	1221	0.47
23	A	1129	1065	12.41
24	A	1121	1057	91.47
25	A	1103	1040	8.09
26	A	1096	1033	26.53
27	A	1065	1004	4.06
28	A	1025	967	2.97
29	A	1012	955	6.97
30	A	822	775	10.10
31	A	788	743	10.58
32	A	722	681	21.20
33	A	641	604	8.42
34	A	480	453	5.60
35	A	376	354	1.01
36	A	318	300	2.92
37	A	300	283	1.91
38	A	241	227	0.74
39	A	221	208	7.20
40	A	202	191	4.54
41	A	133	126	2.74
42	A	71	67	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.472	1.436	0.551
H2	2.146	2.264	0.318
H3	0.697	1.811	1.224
H4	2.036	0.657	1.070
C5	-2.267	0.647	-0.083
H6	-2.615	0.177	-1.008
H7	-3.137	0.802	0.562
H8	-1.860	1.630	-0.331
C9	-1.249	-0.229	0.629
H10	-1.692	-1.174	0.958
H11	-0.809	0.254	1.506
C12	0.886	0.862	-0.726
H13	0.144	1.513	-1.199
S14	0.114	-0.777	-0.455
O15	1.067	-1.558	0.427
H16	1.674	0.658	-1.457

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0931	1.0926	1.0928	3.8738	4.5520	4.6519	3.4522	3.1907	4.1213	2.7403	1.5175	2.1984	2.7844	3.0238	2.1634
H2	1.0931		1.7681	1.7777	4.7173	5.3651	5.4866	4.1075	4.2234	5.1921	3.7659	2.1547	2.6217	3.7381	3.9731	2.4404
H3	1.0926	1.7681		1.7742	3.4423	4.3150	4.0189	2.9981	2.8810	3.8319	2.1840	2.1762	2.5032	3.1393	3.4815	3.0777
H4	1.0928	1.7777	1.7742		4.4554	5.1172	5.1996	4.2533	3.4310	4.1548	2.9060	2.1426	3.0762	2.8422	2.5020	2.5535
C5	3.8738	4.7173	3.4423	4.4554		1.0938	1.0932	1.0927	1.5204	2.1753	2.1926	3.2250	2.7948	2.7997	4.0303	4.1735
H6	4.5520	5.3651	4.3150	5.1172	1.0938		1.7673	1.7719	2.1704	2.5581	3.0965	3.5787	3.0720	2.9440	4.3166	4.3392
H7	4.6519	5.4866	4.0189	5.1996	1.0932	1.7673		1.7643	2.1516	2.4794	2.5712	4.2236	3.7907	3.7542	4.8227	5.2185
H8	3.4522	4.1075	2.9981	4.2533	1.0927	1.7719	1.7643		2.1797	3.0910	2.5247	2.8783	2.1873	3.1157	4.3943	3.8341
C9	3.1907	4.2234	2.8810	3.4310	1.5204	2.1704	2.1516	2.1797		1.0944	1.0937	2.7535	2.8841	1.8261	2.6782	3.6985
H10	4.1213	5.1921	3.8319	4.1548	2.1753	2.5581	2.4794	3.0910	1.0944		1.7658	3.6911	3.9047	2.3278	2.8358	4.5293
H11	2.7403	3.7659	2.1840	2.9060	2.1926	3.0965	2.5712	2.5247	1.0937	1.7658		2.8671	3.1324	2.4003	2.8224	3.8865
C12	1.5175	2.1547	2.1762	2.1426	3.2250	3.5787	4.2236	2.8783	2.7535	3.6911	2.8671		1.0946	1.8315	2.6870	1.0945
H13	2.1984	2.6217	2.5032	3.0762	2.7948	3.0720	3.7907	2.1873	2.8841	3.9047	3.1324	1.0946		2.4080	3.5959	1.7713
S14	2.7844	3.7381	3.1393	2.8422	2.7997	2.9440	3.7542	3.1157	1.8261	2.3278	2.4003	1.8315	2.4080		1.5158	2.3436
O15	3.0238	3.9731	3.4815	2.5020	4.0303	4.3166	4.8227	4.3943	2.6782	2.8358	2.8224	2.6870	3.5959	1.5158		2.9712
H16	2.1634	2.4404	3.0777	2.5535	4.1735	4.3392	5.2185	3.8341	3.6985	4.5293	3.8865	1.0945	1.7713	2.3436	2.9712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.636	C1	C12	S14	112.145
C1	C12	H16	110.799	H2	C1	H3	107.995
H2	C1	H4	108.836	H2	C1	C12	110.193
H3	C1	H4	108.548	H3	C1	C12	111.947
H4	C1	C12	109.253	C5	C9	H10	111.562
C5	C9	H11	113.013	C5	C9	S14	113.255
H6	C5	H7	107.822	H6	C5	H8	108.267
H6	C5	C9	111.197	H7	C5	H8	107.634
H7	C5	C9	109.741	H8	C5	C9	112.022
C9	S14	C12	97.669	C9	S14	O15	106.153
H10	C9	H11	107.616	H10	C9	S14	102.810
H11	C9	S14	107.944	C12	S14	O15	106.400
H13	C12	S14	108.106	H13	C12	H16	108.029
S14	C12	H16	103.560

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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