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	hartrees
Energy at 0K	-631.373930
Energy at 298.15K	-631.385282
HF Energy	-631.092778
Nuclear repulsion energy	329.114324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3019	13.73
2	A	3174	3012	15.28
3	A	3167	3006	32.70
4	A	3163	3002	12.91
5	A	3156	2996	5.14
6	A	3151	2991	1.56
7	A	3110	2952	6.01
8	A	3104	2947	13.82
9	A	3092	2935	18.41
10	A	3088	2931	15.50
11	A	1558	1479	4.04
12	A	1553	1474	8.79
13	A	1550	1471	1.95
14	A	1548	1469	11.58
15	A	1520	1443	7.84
16	A	1509	1432	3.91
17	A	1459	1385	5.29
18	A	1452	1378	5.93
19	A	1349	1280	0.18
20	A	1323	1256	4.50
21	A	1295	1230	1.57
22	A	1283	1218	0.67
23	A	1114	1057	14.47
24	A	1097	1041	34.72
25	A	1083	1028	9.77
26	A	1069	1015	57.82
27	A	1046	993	6.35
28	A	1006	955	1.68
29	A	995	944	8.20
30	A	812	771	9.62
31	A	779	739	7.93
32	A	687	652	20.27
33	A	603	573	7.36
34	A	473	449	5.05
35	A	365	346	0.97
36	A	308	292	3.11
37	A	279	265	1.35
38	A	221	210	3.45
39	A	212	201	4.55
40	A	199	189	4.42
41	A	122	116	2.17
42	A	45	42	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.577	-1.469	0.551
H2	-2.258	-2.271	0.257
H3	-0.703	-1.920	1.027
H4	-2.082	-0.825	1.271
C5	2.192	-0.824	-0.203
H6	2.558	-0.250	-1.056
H7	3.043	-1.175	0.380
H8	1.630	-1.682	-0.570
C9	1.302	0.079	0.655
H10	1.877	0.934	1.006
H11	0.908	-0.462	1.522
C12	-1.150	-0.672	-0.696
H13	-0.650	-1.348	-1.388
S14	-0.033	0.728	-0.383
O15	-0.797	1.866	0.376
H16	-2.028	-0.254	-1.187

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0928	1.0924	1.0907	3.8969	4.6006	4.6321	3.4038	3.2706	4.2323	2.8517	1.5406	2.1523	2.8430	3.4296	2.1684
H2	1.0928		1.7711	1.7756	4.7018	5.3854	5.4145	4.0186	4.2848	5.2855	3.8601	2.1667	2.4783	3.7888	4.3893	2.4914
H3	1.0924	1.7711		1.7782	3.3302	4.2140	3.8732	2.8372	2.8552	3.8470	2.2281	2.1738	2.4822	3.0733	3.8422	3.0715
H4	1.0907	1.7756	1.7782		4.5210	5.2229	5.2138	4.2317	3.5570	4.3406	3.0230	2.1820	3.0650	3.0570	3.1133	2.5239
C5	3.8969	4.7018	3.3302	4.5210		1.0912	1.0899	1.0891	1.5304	2.1567	2.1799	3.3809	3.1233	2.7183	4.0621	4.3706
H6	4.6006	5.3854	4.2140	5.2229	1.0912		1.7755	1.7736	2.1477	2.4735	3.0675	3.7490	3.4071	2.8502	4.2171	4.5885
H7	4.6321	5.4145	3.8732	5.2138	1.0899	1.7755		1.7766	2.1627	2.4898	2.5233	4.3576	4.0981	3.6965	4.8979	5.3872
H8	3.4038	4.0186	2.8372	4.2317	1.0891	1.7736	1.7766		2.1699	3.0640	2.5268	2.9602	2.4453	2.9337	4.4011	3.9754
C9	3.2706	4.2848	2.8552	3.5570	1.5304	2.1477	2.1627	2.1699		1.0885	1.0948	2.8984	3.1657	1.8115	2.7708	3.8207
H10	4.2323	5.2855	3.8470	4.3406	2.1567	2.4735	2.4898	3.0640	1.0885		1.7758	3.8256	4.1624	2.3706	2.9008	4.6338
H11	2.8517	3.8601	2.2281	3.0230	2.1799	3.0675	2.5233	2.5268	1.0948	1.7758		3.0325	3.4174	2.4349	3.1046	4.0005
C12	1.5406	2.1667	2.1738	2.1820	3.3809	3.7490	4.3576	2.9602	2.8984	3.8256	3.0325		1.0890	1.8175	2.7769	1.0899
H13	2.1523	2.4783	2.4822	3.0650	3.1233	3.4071	4.0981	2.4453	3.1657	4.1624	3.4174	1.0890		2.3874	3.6689	1.7712
S14	2.8430	3.7888	3.0733	3.0570	2.7183	2.8502	3.6965	2.9337	1.8115	2.3706	2.4349	1.8175	2.3874		1.5666	2.3647
O15	3.4296	4.3893	3.8422	3.1133	4.0621	4.2171	4.8979	4.4011	2.7708	2.9008	3.1046	2.7769	3.6689	1.5666		2.9072
H16	2.1684	2.4914	3.0715	2.5239	4.3706	4.5885	5.3872	3.9754	3.8207	4.6338	4.0005	1.0899	1.7712	2.3647	2.9072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	108.651	C1	C12	S14	115.449
C1	C12	H16	109.859	H2	C1	H3	108.289
H2	C1	H4	108.820	H2	C1	C12	109.561
H3	C1	H4	109.086	H3	C1	C12	110.140
H4	C1	C12	110.893	C5	C9	H10	109.721
C5	C9	H11	111.189	C5	C9	S14	108.569
H6	C5	H7	108.982	H6	C5	H8	108.870
H6	C5	C9	108.864	H7	C5	H8	109.239
H7	C5	C9	110.115	H8	C5	C9	110.738
C9	S14	C12	106.006	C9	S14	O15	110.006
H10	C9	H11	108.846	H10	C9	S14	107.002
H11	C9	S14	111.418	C12	S14	O15	110.066
H13	C12	S14	107.808	H13	C12	H16	108.754
S14	C12	H16	106.129

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.481
2	H	0.169
3	H	0.156
4	H	0.211
5	C	-0.491
6	H	0.175
7	H	0.178
8	H	0.166
9	C	-0.494
10	H	0.202
11	H	0.202
12	C	-0.498
13	H	0.179
14	S	0.845
15	O	-0.719
16	H	0.199

	x	y	z
x	10.454	-0.008	-0.297
y	-0.008	9.449	-0.305
z	-0.297	-0.305	7.980

<r²>	224.102
(<r²>)^1/2	14.970

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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