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	hartrees
Energy at 0K	-630.491795
Energy at 298.15K	-630.503383
HF Energy	-629.605507
Nuclear repulsion energy	331.210655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3009	8.81
2	A	3199	3003	11.27
3	A	3191	2996	35.89
4	A	3190	2994	5.45
5	A	3181	2986	4.83
6	A	3177	2982	1.97
7	A	3137	2944	3.71
8	A	3130	2937	10.37
9	A	3113	2922	15.62
10	A	3109	2918	12.91
11	A	1568	1472	3.98
12	A	1565	1469	9.29
13	A	1561	1465	2.19
14	A	1557	1462	12.46
15	A	1537	1442	11.77
16	A	1524	1430	4.87
17	A	1477	1386	6.46
18	A	1468	1378	7.90
19	A	1379	1294	0.41
20	A	1354	1271	2.64
21	A	1315	1234	1.35
22	A	1297	1218	0.57
23	A	1134	1065	11.79
24	A	1114	1046	31.17
25	A	1105	1038	4.90
26	A	1089	1022	81.52
27	A	1067	1002	9.95
28	A	1027	964	4.27
29	A	1015	952	10.85
30	A	823	772	9.52
31	A	789	741	10.30
32	A	730	686	17.90
33	A	649	609	5.63
34	A	482	453	7.19
35	A	381	358	1.72
36	A	319	299	4.64
37	A	295	277	1.67
38	A	234	220	1.52
39	A	221	207	7.30
40	A	206	194	5.27
41	A	130	122	2.86
42	A	66	62	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	1.479	0.558
H2	2.124	2.290	0.321
H3	0.617	1.899	1.157
H4	1.957	0.731	1.157
C5	-2.245	0.680	-0.090
H6	-2.549	0.295	-1.069
H7	-3.146	0.788	0.520
H8	-1.819	1.677	-0.231
C9	-1.266	-0.265	0.599
H10	-1.751	-1.209	0.864
H11	-0.846	0.152	1.518
C12	0.921	0.832	-0.724
H13	0.229	1.468	-1.284
S14	0.123	-0.784	-0.452
O15	1.051	-1.563	0.452
H16	1.759	0.594	-1.387

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0936	1.0935	1.0930	3.8164	4.4587	4.6285	3.3496	3.2114	4.1760	2.8044	1.5238	2.1991	2.8017	3.0676	2.1624
H2	1.0936		1.7675	1.7770	4.6743	5.2674	5.4839	4.0284	4.2543	5.2494	3.8507	2.1597	2.6157	3.7483	4.0020	2.4347
H3	1.0935	1.7675		1.7773	3.3507	4.1884	3.9748	2.8119	2.9219	3.9178	2.3069	2.1833	2.5079	3.1665	3.5595	3.0784
H4	1.0930	1.7770	1.7773		4.3830	5.0437	5.1429	4.1324	3.4188	4.1946	2.8849	2.1493	3.0797	2.8714	2.5650	2.5551
C5	3.8164	4.6743	3.3507	4.3830		1.0949	1.0934	1.0932	1.5256	2.1740	2.1956	3.2327	2.8574	2.8077	4.0242	4.2094
H6	4.4587	5.2674	4.1884	5.0437	1.0949		1.7673	1.7734	2.1771	2.5761	3.0998	3.5280	3.0226	2.9464	4.3272	4.3292
H7	4.6285	5.4839	3.9748	5.1429	1.0934	1.7673		1.7651	2.1569	2.4609	2.5867	4.2537	3.8865	3.7557	4.8119	5.2660
H8	3.3496	4.0284	2.8119	4.1324	1.0932	1.7734	1.7651		2.1836	3.0882	2.5161	2.9097	2.3118	3.1429	4.3825	3.9128
C9	3.2114	4.2543	2.9219	3.4188	1.5256	2.1771	2.1569	2.1836		1.0940	1.0932	2.7817	2.9635	1.8174	2.6600	3.7187
H10	4.1760	5.2494	3.9178	4.1946	2.1740	2.5761	2.4609	3.0882	1.0940		1.7602	3.7190	3.9626	2.3296	2.8544	4.5427
H11	2.8044	3.8507	2.3069	2.8849	2.1956	3.0998	2.5867	2.5161	1.0932	1.7602		2.9350	3.2767	2.3871	2.7714	3.9269
C12	1.5238	2.1597	2.1833	2.1493	3.2327	3.5280	4.2537	2.9097	2.7817	3.7190	2.9350		1.0943	1.8226	2.6717	1.0943
H13	2.1991	2.6157	2.5079	3.0797	2.8574	3.0226	3.8865	2.3118	2.9635	3.9626	3.2767	1.0943		2.4029	3.5888	1.7653
S14	2.8017	3.7483	3.1665	2.8714	2.8077	2.9464	3.7557	3.1429	1.8174	2.3296	2.3871	1.8226	2.4029		1.5123	2.3336
O15	3.0676	4.0020	3.5595	2.5650	4.0242	4.3272	4.8119	4.3825	2.6600	2.8544	2.7714	2.6717	3.5888	1.5123		2.9215
H16	2.1624	2.4347	3.0784	2.5551	4.2094	4.3292	5.2660	3.9128	3.7187	4.5427	3.9269	1.0943	1.7653	2.3336	2.9215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.257	C1	C12	S14	113.398
C1	C12	H16	110.290	H2	C1	H3	107.833
H2	C1	H4	108.719	H2	C1	C12	110.119
H3	C1	H4	108.750	H3	C1	C12	112.015
H4	C1	C12	109.333	C5	C9	H10	111.103
C5	C9	H11	112.901	C5	C9	S14	113.970
H6	C5	H7	107.732	H6	C5	H8	108.286
H6	C5	C9	111.301	H7	C5	H8	107.654
H7	C5	C9	109.784	H8	C5	C9	111.924
C9	S14	C12	99.672	C9	S14	O15	105.682
H10	C9	H11	107.176	H10	C9	S14	103.481
H11	C9	S14	107.577	C12	S14	O15	106.104
H13	C12	S14	108.334	H13	C12	H16	107.528
S14	C12	H16	103.432

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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