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	hartrees
Energy at 0K	-629.710537
Energy at 298.15K	-629.722343
HF Energy	-629.710537
Nuclear repulsion energy	330.942752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2979	18.65
2	A	3272	2973	15.19
3	A	3253	2956	5.56
4	A	3244	2947	60.17
5	A	3238	2942	15.67
6	A	3234	2938	14.09
7	A	3219	2925	1.51
8	A	3206	2913	14.87
9	A	3181	2890	28.64
10	A	3177	2886	21.22
11	A	1627	1479	2.30
12	A	1622	1474	6.75
13	A	1620	1472	2.02
14	A	1617	1469	10.68
15	A	1599	1453	9.33
16	A	1586	1441	4.52
17	A	1543	1402	3.70
18	A	1537	1396	2.43
19	A	1449	1317	0.19
20	A	1423	1293	9.24
21	A	1379	1253	1.15
22	A	1363	1239	0.59
23	A	1185	1077	10.31
24	A	1157	1051	11.61
25	A	1146	1041	4.74
26	A	1116	1014	5.68
27	A	1089	989	122.07
28	A	1049	953	3.79
29	A	1036	942	17.54
30	A	852	774	6.94
31	A	819	744	6.62
32	A	758	688	9.24
33	A	668	607	1.18
34	A	497	451	10.73
35	A	402	365	4.46
36	A	336	306	8.43
37	A	291	265	1.87
38	A	226	206	4.36
39	A	225	204	2.62
40	A	222	201	7.95
41	A	123	112	3.58
42	A	71	64	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.616	-1.438	0.552
H2	-2.316	-2.217	0.255
H3	-0.757	-1.912	1.022
H4	-2.102	-0.787	1.274
C5	2.195	-0.849	-0.198
H6	2.564	-0.293	-1.056
H7	3.040	-1.196	0.388
H8	1.631	-1.706	-0.552
C9	1.313	0.070	0.648
H10	1.891	0.923	0.984
H11	0.919	-0.454	1.518
C12	-1.173	-0.649	-0.692
H13	-0.695	-1.331	-1.385
S14	-0.022	0.716	-0.384
O15	-0.762	1.864	0.376
H16	-2.038	-0.208	-1.177

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0886	1.0881	1.0864	3.9285	4.6231	4.6658	3.4405	3.2959	4.2494	2.8856	1.5380	2.1474	2.8384	3.4151	2.1633
H2	1.0886		1.7639	1.7685	4.7354	5.4072	5.4546	4.0613	4.3075	5.2996	3.8944	2.1588	2.4700	3.7781	4.3687	2.4829
H3	1.0881	1.7639		1.7711	3.3666	4.2395	3.9164	2.8681	2.8903	3.8792	2.2760	2.1694	2.4770	3.0701	3.8311	3.0628
H4	1.0864	1.7685	1.7711		4.5425	5.2392	5.2342	4.2563	3.5764	4.3533	3.0491	2.1786	3.0570	3.0553	3.1035	2.5194
C5	3.9285	4.7354	3.3666	4.5425		1.0870	1.0857	1.0848	1.5288	2.1516	2.1746	3.4099	3.1612	2.7202	4.0542	4.3912
H6	4.6231	5.4072	4.2395	5.2392	1.0870		1.7681	1.7666	2.1449	2.4688	3.0591	3.7722	3.4367	2.8567	4.2158	4.6044
H7	4.6658	5.4546	3.9164	5.2342	1.0857	1.7681		1.7689	2.1566	2.4825	2.5154	4.3840	4.1372	3.6918	4.8808	5.4047
H8	3.4405	4.0613	2.8681	4.2563	1.0848	1.7666	1.7689		2.1664	3.0555	2.5215	3.0004	2.4994	2.9376	4.3975	4.0120
C9	3.2959	4.3075	2.8903	3.5764	1.5288	2.1449	2.1566	2.1664		1.0836	1.0892	2.9146	3.1827	1.8072	2.7573	3.8258
H10	4.2494	5.2996	3.8792	4.3533	2.1516	2.4688	2.4825	3.0555	1.0836		1.7676	3.8300	4.1691	2.3609	2.8802	4.6242
H11	2.8856	3.8944	2.2760	3.0491	2.1746	3.0591	2.5154	2.5215	1.0892	1.7676		3.0493	3.4352	2.4231	3.0829	4.0080
C12	1.5380	2.1588	2.1694	2.1786	3.4099	3.7722	4.3840	3.0004	2.9146	3.8300	3.0493		1.0837	1.8123	2.7619	1.0850
H13	2.1474	2.4700	2.4770	3.0570	3.1612	3.4367	4.1372	2.4994	3.1827	4.1691	3.4352	1.0837		2.3767	3.6496	1.7628
S14	2.8384	3.7781	3.0701	3.0553	2.7202	2.8567	3.6918	2.9376	1.8072	2.3609	2.4231	1.8123	2.3767		1.5632	2.3550
O15	3.4151	4.3687	3.8311	3.1035	4.0542	4.2158	4.8808	4.3975	2.7573	2.8802	3.0829	2.7619	3.6496	1.5632		2.8869
H16	2.1633	2.4829	3.0628	2.5194	4.3912	4.6044	5.4047	4.0120	3.8258	4.6242	4.0080	1.0850	1.7628	2.3550	2.8869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	108.754	C1	C12	S14	115.573
C1	C12	H16	109.923	H2	C1	H3	108.262
H2	C1	H4	108.801	H2	C1	C12	109.357
H3	C1	H4	109.080	H3	C1	C12	110.223
H4	C1	C12	111.059	C5	C9	H10	109.722
C5	C9	H11	111.218	C5	C9	S14	108.969
H6	C5	H7	108.938	H6	C5	H8	108.868
H6	C5	C9	109.000	H7	C5	H8	109.175
H7	C5	C9	109.997	H8	C5	C9	110.829
C9	S14	C12	107.267	C9	S14	O15	109.574
H10	C9	H11	108.877	H10	C9	S14	106.825
H11	C9	S14	111.125	C12	S14	O15	109.589
H13	C12	S14	107.631	H13	C12	H16	108.755
S14	C12	H16	106.001

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

using model chemistry: HF/TZVP

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	-0.303
2	H	0.098
3	H	0.079
4	H	0.143
5	C	-0.305
6	H	0.098
7	H	0.107
8	H	0.091
9	C	-0.201
10	H	0.123
11	H	0.129
12	C	-0.202
13	H	0.100
14	S	0.584
15	O	-0.663
16	H	0.121

	x	y	z	Total
	-2.426	4.157	-1.185	4.957
CHELPG
AIM
ESP

	x	y	z
x	10.722	0.028	-0.287
y	0.028	9.736	-0.293
z	-0.287	-0.293	8.502

<r²>	223.496
(<r²>)^1/2	14.950

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

using model chemistry: HF/TZVP

States and conformations

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