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	hartrees
Energy at 0K	-626.488847
Energy at 298.15K	-626.500710
Nuclear repulsion energy	332.180312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	2985	7.02
2	A	3292	2972	11.21
3	A	3284	2964	7.10
4	A	3275	2956	49.53
5	A	3270	2952	3.88
6	A	3262	2945	4.01
7	A	3233	2919	2.53
8	A	3230	2915	9.12
9	A	3216	2902	21.14
10	A	3209	2896	15.51
11	A	1684	1520	9.19
12	A	1676	1513	13.83
13	A	1672	1509	4.67
14	A	1671	1508	15.41
15	A	1636	1477	13.50
16	A	1628	1470	12.18
17	A	1581	1427	7.65
18	A	1575	1422	14.88
19	A	1462	1320	1.14
20	A	1447	1306	1.63
21	A	1402	1265	1.30
22	A	1394	1258	0.40
23	A	1215	1097	9.81
24	A	1173	1059	16.44
25	A	1159	1047	11.03
26	A	1149	1037	1.78
27	A	1100	993	96.05
28	A	1027	927	0.91
29	A	1019	919	2.54
30	A	887	801	17.19
31	A	846	764	9.16
32	A	763	689	26.36
33	A	681	614	5.32
34	A	533	481	9.67
35	A	401	362	2.28
36	A	339	306	5.06
37	A	290	262	6.84
38	A	246	222	7.92
39	A	232	209	5.88
40	A	209	188	0.23
41	A	135	122	1.82
42	A	62	56	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.784	-1.192	0.539
H2	-2.534	-1.929	0.281
H3	-1.172	-1.599	1.335
H4	-2.268	-0.294	0.898
C5	2.343	-0.706	-0.061
H6	2.755	-0.149	-0.894
H7	3.149	-0.929	0.627
H8	1.957	-1.646	-0.434
C9	1.256	0.111	0.660
H10	1.684	1.013	1.081
H11	0.813	-0.443	1.476
C12	-0.940	-0.837	-0.697
H13	-0.254	-1.627	-0.974
S14	-0.026	0.702	-0.454
O15	-0.921	1.597	0.344
H16	-1.594	-0.654	-1.541

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0829	1.0827	1.0810	4.1991	4.8734	4.9412	3.8925	3.3102	4.1458	2.8603	1.5386	2.1954	2.7685	2.9259	2.1574
H2	1.0829		1.7536	1.7674	5.0404	5.7036	5.7814	4.5570	4.3216	5.2053	3.8521	2.1660	2.6204	3.7087	3.8779	2.4146
H3	1.0827	1.7536		1.7587	3.8863	4.7428	4.4298	3.5950	3.0456	3.8788	2.3009	2.1820	2.4846	3.1312	3.3548	3.0563
H4	1.0810	1.7674	1.7587		4.7280	5.3354	5.4612	4.6319	3.5557	4.1672	3.1381	2.1453	3.0552	2.8009	2.3868	2.5558
C5	4.1991	5.0404	3.8863	4.7280		1.0838	1.0831	1.0829	1.5392	2.1667	2.1850	3.3467	2.9030	2.7842	4.0158	4.2068
H6	4.8734	5.7036	4.7428	5.3354	1.0838		1.7550	1.7583	2.1748	2.5297	3.0787	3.7637	3.3535	2.9418	4.2542	4.4261
H7	4.9412	5.7814	4.4298	5.4612	1.0831	1.7550		1.7499	2.1601	2.4749	2.5330	4.2991	3.8254	3.7301	4.7992	5.2228
H8	3.8925	4.5570	3.5950	4.6319	1.0829	1.7583	1.7499		2.1856	3.0731	2.5310	3.0192	2.2763	3.0740	4.4058	3.8499
C9	3.3102	4.3216	3.0456	3.5557	1.5392	2.1748	2.1601	2.1856		1.0837	1.0816	2.7502	2.8232	1.7985	2.6553	3.6819
H10	4.1458	5.2053	3.8788	4.1672	2.1667	2.5297	2.4749	3.0731	1.0837		1.7427	3.6704	3.8664	2.3192	2.7703	4.5172
H11	2.8603	3.8521	2.3009	3.1381	2.1850	3.0787	2.5330	2.5310	1.0816	1.7427		2.8192	2.9224	2.3957	2.9070	3.8653
C12	1.5386	2.1660	2.1820	2.1453	3.3467	3.7637	4.2991	3.0192	2.7502	3.6704	2.8192		1.0815	1.8065	2.6475	1.0838
H13	2.1954	2.6204	2.4846	3.0552	2.9030	3.3535	3.8254	2.2763	2.8232	3.8664	2.9224	1.0815		2.3969	3.5458	1.7501
S14	2.7685	3.7087	3.1312	2.8009	2.7842	2.9418	3.7301	3.0740	1.7985	2.3192	2.3957	1.8065	2.3969		1.4962	2.3410
O15	2.9259	3.8779	3.3548	2.3868	4.0158	4.2542	4.7992	4.4058	2.6553	2.7703	2.9070	2.6475	3.5458	1.4962		3.0123
H16	2.1574	2.4146	3.0563	2.5558	4.2068	4.4261	5.2228	3.8499	3.6819	4.5172	3.8653	1.0838	1.7501	2.3410	3.0123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.671	C1	C12	S14	111.459
C1	C12	H16	109.486	H2	C1	H3	108.141
H2	C1	H4	109.514	H2	C1	C12	110.215
H3	C1	H4	108.739	H3	C1	C12	111.506
H4	C1	C12	108.696	C5	C9	H10	110.187
C5	C9	H11	111.780	C5	C9	S14	112.829
H6	C5	H7	108.171	H6	C5	H8	108.492
H6	C5	C9	110.828	H7	C5	H8	107.782
H7	C5	C9	109.702	H8	C5	C9	111.750
C9	S14	C12	99.438	C9	S14	O15	107.043
H10	C9	H11	107.184	H10	C9	S14	104.401
H11	C9	S14	110.061	C12	S14	O15	106.192
H13	C12	S14	109.618	H13	C12	H16	107.849
S14	C12	H16	105.441

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

using model chemistry: HF/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	CHELPG
1	C	-0.621	-0.056
2	H	0.217	0.001
3	H	0.204	0.039
4	H	0.264	0.049
5	C	-0.631	-0.333
6	H	0.223	0.075
7	H	0.231	0.093
8	H	0.212	0.133
9	C	-0.718	0.027
10	H	0.262	0.115
11	H	0.257	0.040
12	C	-0.721	0.093
13	H	0.236	-0.035
14	S	1.031	0.204
15	O	-0.698	-0.510
16	H	0.253	0.065

	x	y	z	Total
	2.214	-3.566	-0.861	4.284
CHELPG	2.215	-3.485	-0.861	4.219
AIM
ESP

	x	y	z
x	9.443	0.054	0.363
y	0.054	8.241	0.254
z	0.363	0.254	7.176

<r²>	223.929
(<r²>)^1/2	14.964

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

using model chemistry: HF/3-21G*

States and conformations

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