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	hartrees
Energy at 0K	-628.615132
Energy at 298.15K	-628.626721
HF Energy	-628.615132
Nuclear repulsion energy	330.258400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3021	13.32
2	A	3177	3011	17.23
3	A	3177	3011	4.03
4	A	3167	3002	12.96
5	A	3160	2995	5.00
6	A	3153	2989	4.38
7	A	3121	2958	8.95
8	A	3114	2952	3.99
9	A	3089	2928	12.98
10	A	3086	2925	16.02
11	A	1583	1501	13.43
12	A	1578	1496	19.87
13	A	1574	1491	11.07
14	A	1568	1486	12.74
15	A	1535	1455	17.68
16	A	1522	1442	12.39
17	A	1478	1401	35.43
18	A	1477	1400	5.69
19	A	1346	1276	1.66
20	A	1334	1265	1.41
21	A	1301	1233	1.64
22	A	1298	1230	1.01
23	A	1125	1066	12.85
24	A	1106	1049	64.98
25	A	1083	1027	6.51
26	A	1078	1021	29.96
27	A	1064	1009	10.46
28	A	1002	950	0.78
29	A	996	944	1.32
30	A	837	793	17.89
31	A	800	758	10.77
32	A	687	651	30.86
33	A	605	574	9.75
34	A	510	484	5.19
35	A	376	357	0.90
36	A	318	302	2.40
37	A	292	277	6.14
38	A	245	232	6.25
39	A	216	205	3.47
40	A	209	198	0.15
41	A	136	129	1.08
42	A	62	59	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.649	1.312	0.556
H2	2.387	2.084	0.320
H3	0.976	1.708	1.321
H4	2.164	0.434	0.961
C5	-2.301	0.709	-0.057
H6	-2.633	0.292	-1.014
H7	-3.184	0.840	0.576
H8	-1.876	1.701	-0.240
C9	-1.294	-0.217	0.629
H10	-1.772	-1.159	0.920
H11	-0.867	0.222	1.534
C12	0.892	0.883	-0.699
H13	0.157	1.615	-1.045
S14	0.078	-0.743	-0.461
O15	1.016	-1.583	0.374
H16	1.602	0.705	-1.515

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0939	1.0937	1.0951	4.0430	4.6737	4.8566	3.6349	3.3179	4.2357	2.9117	1.5272	2.2093	2.7798	2.9689	2.1582
H2	1.0939		1.7706	1.7844	4.9000	5.4945	5.7141	4.3164	4.3525	5.3079	3.9411	2.1715	2.6558	3.7333	3.9157	2.4257
H3	1.0937	1.7706		1.7790	3.6924	4.5255	4.3143	3.2507	3.0559	3.9912	2.3771	2.1837	2.5050	3.1608	3.4251	3.0721
H4	1.0951	1.7844	1.7790		4.5884	5.1900	5.3778	4.4011	3.5351	4.2465	3.0926	2.1390	3.0735	2.7863	2.3945	2.5536
C5	4.0430	4.9000	3.6924	4.5884		1.0956	1.0944	1.0938	1.5309	2.1742	2.1969	3.2621	2.7998	2.8164	4.0554	4.1660
H6	4.6737	5.4945	4.5255	5.1900	1.0956		1.7701	1.7769	2.1798	2.5668	3.1012	3.5884	3.0880	2.9538	4.3309	4.2839
H7	4.8566	5.7141	4.3143	5.3778	1.0944	1.7701		1.7657	2.1662	2.4719	2.5824	4.2717	3.7938	3.7711	4.8534	5.2242
H8	3.6349	4.3164	3.2507	4.4011	1.0938	1.7769	1.7657		2.1844	3.0877	2.5201	2.9231	2.1886	3.1365	4.4185	3.8353
C9	3.3179	4.3525	3.0559	3.5351	1.5309	2.1798	2.1662	2.1844		1.0952	1.0930	2.7849	2.8750	1.8294	2.6960	3.7192
H10	4.2357	5.3079	3.9912	4.2465	2.1742	2.5668	2.4719	3.0877	1.0952		1.7615	3.7266	3.9084	2.3450	2.8722	4.5586
H11	2.9117	3.9411	2.3771	3.0926	2.1969	3.1012	2.5824	2.5201	1.0930	1.7615		2.9191	3.1050	2.4094	2.8552	3.9528
C12	1.5272	2.1715	2.1837	2.1390	3.2621	3.5884	4.2717	2.9231	2.7849	3.7266	2.9191		1.0936	1.8342	2.6918	1.0952
H13	2.2093	2.6558	2.5050	3.0735	2.7998	3.0880	3.7938	2.1886	2.8750	3.9084	3.1050	1.0936		2.4305	3.6022	1.7702
S14	2.7798	3.7333	3.1608	2.7863	2.8164	2.9538	3.7711	3.1365	1.8294	2.3450	2.4094	1.8342	2.4305		1.5108	2.3518
O15	2.9689	3.9157	3.4251	2.3945	4.0554	4.3309	4.8534	4.4185	2.6960	2.8722	2.8552	2.6918	3.6022	1.5108		3.0241
H16	2.1582	2.4257	3.0721	2.5536	4.1660	4.2839	5.2242	3.8353	3.7192	4.5586	3.9528	1.0952	1.7702	2.3518	3.0241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.887	C1	C12	S14	111.255
C1	C12	H16	109.673	H2	C1	H3	108.075
H2	C1	H4	109.203	H2	C1	C12	110.799
H3	C1	H4	108.738	H3	C1	C12	111.795
H4	C1	C12	108.185	C5	C9	H10	110.671
C5	C9	H11	112.635	C5	C9	S14	113.589
H6	C5	H7	107.849	H6	C5	H8	108.497
H6	C5	C9	111.096	H7	C5	H8	107.590
H7	C5	C9	110.093	H8	C5	C9	111.573
C9	S14	C12	98.957	C9	S14	O15	107.248
H10	C9	H11	107.221	H10	C9	S14	103.757
H11	C9	S14	108.418	C12	S14	O15	106.771
H13	C12	S14	109.622	H13	C12	H16	107.950
S14	C12	H16	103.932

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

using model chemistry: wB97X-D/3-21G*

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	-0.647
2	H	0.225
3	H	0.210
4	H	0.254
5	C	-0.652
6	H	0.229
7	H	0.236
8	H	0.218
9	C	-0.685
10	H	0.257
11	H	0.251
12	C	-0.687
13	H	0.234
14	S	0.865
15	O	-0.558
16	H	0.250

	x	y	z	Total
	-2.048	3.042	-0.611	3.718
CHELPG
AIM
ESP

	x	y	z
x	9.915	0.054	-0.346
y	0.054	8.628	-0.244
z	-0.346	-0.244	7.413

<r²>	223.899
(<r²>)^1/2	14.963

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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