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	hartrees
Energy at 0K	-631.759259
Energy at 298.15K	-631.770565
Nuclear repulsion energy	333.230318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3020	13.02
2	A	3148	3015	6.91
3	A	3144	3011	27.88
4	A	3139	3007	14.45
5	A	3131	2998	2.89
6	A	3127	2995	1.14
7	A	3082	2952	5.99
8	A	3077	2947	10.94
9	A	3058	2929	20.52
10	A	3058	2928	14.40
11	A	1501	1437	1.77
12	A	1491	1428	4.88
13	A	1489	1426	7.78
14	A	1485	1422	5.39
15	A	1463	1401	6.56
16	A	1436	1375	5.51
17	A	1399	1340	2.76
18	A	1385	1326	6.99
19	A	1292	1238	1.17
20	A	1265	1212	3.96
21	A	1244	1192	1.76
22	A	1239	1186	0.28
23	A	1133	1085	109.09
24	A	1081	1035	12.79
25	A	1069	1024	4.81
26	A	1050	1005	2.55
27	A	1003	961	1.35
28	A	986	945	1.48
29	A	965	924	5.99
30	A	787	754	8.63
31	A	743	712	11.69
32	A	681	652	16.51
33	A	608	582	6.44
34	A	469	449	3.97
35	A	366	351	1.86
36	A	300	287	3.46
37	A	266	255	0.55
38	A	199	190	2.82
39	A	186	178	0.86
40	A	180	172	5.00
41	A	123	118	2.62
42	A	105	100	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	1.514	0.557
H2	2.070	2.304	0.350
H3	0.514	1.961	1.106
H4	1.822	0.763	1.192
C5	-2.236	0.631	-0.094
H6	-2.505	0.263	-1.087
H7	-3.156	0.708	0.489
H8	-1.832	1.640	-0.203
C9	-1.253	-0.299	0.593
H10	-1.715	-1.256	0.846
H11	-0.832	0.116	1.512
C12	0.887	0.855	-0.729
H13	0.171	1.446	-1.304
S14	0.157	-0.794	-0.447
O15	1.095	-1.511	0.458
H16	1.734	0.633	-1.383

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0915	1.0920	1.0928	3.7459	4.3697	4.5741	3.2697	3.1684	4.1376	2.7585	1.5158	2.2017	2.7832	3.0372	2.1658
H2	1.0915		1.7632	1.7738	4.6407	5.2114	5.4663	3.9965	4.2276	5.2192	3.8158	2.1592	2.6601	3.7270	3.9393	2.4308
H3	1.0920	1.7632		1.7758	3.2820	4.0996	3.9273	2.7057	2.9141	3.9221	2.3202	2.1744	2.4879	3.1822	3.5796	3.0733
H4	1.0928	1.7738	1.7758		4.2586	4.9156	5.0277	4.0081	3.3072	4.0864	2.7503	2.1377	3.0693	2.8070	2.4973	2.5796
C5	3.7459	4.6407	3.2820	4.2586		1.0931	1.0920	1.0919	1.5174	2.1714	2.1939	3.1950	2.8150	2.8070	3.9987	4.1737
H6	4.3697	5.2114	4.0996	4.9156	1.0931		1.7627	1.7689	2.1694	2.5826	3.0941	3.4619	2.9339	2.9344	4.3007	4.2648
H7	4.5741	5.4663	3.9273	5.0277	1.0920	1.7627		1.7610	2.1557	2.4619	2.6072	4.2255	3.8514	3.7556	4.7955	5.2365
H8	3.2697	3.9965	2.7057	4.0081	1.0919	1.7689	1.7610		2.1739	3.0817	2.5023	2.8786	2.2940	3.1519	4.3511	3.8884
C9	3.1684	4.2276	2.9141	3.3072	1.5174	2.1694	2.1557	2.1739		1.0924	1.0921	2.7670	2.9446	1.8198	2.6457	3.7000
H10	4.1376	5.2192	3.9221	4.0864	2.1714	2.5826	2.4619	3.0817	1.0924		1.7613	3.7018	3.9345	2.3208	2.8476	4.5194
H11	2.7585	3.8158	2.3202	2.7503	2.1939	3.0941	2.6072	2.5023	1.0921	1.7613		2.9191	3.2718	2.3747	2.7330	3.9024
C12	1.5158	2.1592	2.1744	2.1377	3.1950	3.4619	4.2255	2.8786	2.7670	3.7018	2.9191		1.0925	1.8250	2.6553	1.0926
H13	2.2017	2.6601	2.4879	3.0693	2.8150	2.9339	3.8514	2.2940	2.9446	3.9345	3.2718	1.0925		2.3985	3.5646	1.7633
S14	2.7832	3.7270	3.1822	2.8070	2.8070	2.9344	3.7556	3.1519	1.8198	2.3208	2.3747	1.8250	2.3985		1.4881	2.3234
O15	3.0372	3.9393	3.5796	2.4973	3.9987	4.3007	4.7955	4.3511	2.6457	2.8476	2.7330	2.6553	3.5646	1.4881		2.8975
H16	2.1658	2.4308	3.0733	2.5796	4.1737	4.2648	5.2365	3.8884	3.7000	4.5194	3.9024	1.0926	1.7633	2.3234	2.8975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.172	C1	C12	S14	112.508
C1	C12	H16	111.227	H2	C1	H3	107.710
H2	C1	H4	108.592	H2	C1	C12	110.760
H3	C1	H4	108.745	H3	C1	C12	111.963
H4	C1	C12	108.993	C5	C9	H10	111.576
C5	C9	H11	113.433	C5	C9	S14	114.209
H6	C5	H7	107.547	H6	C5	H8	108.110
H6	C5	C9	111.371	H7	C5	H8	107.485
H7	C5	C9	110.342	H8	C5	C9	111.805
C9	S14	C12	98.780	C9	S14	O15	105.788
H10	C9	H11	107.470	H10	C9	S14	102.801
H11	C9	S14	106.587	C12	S14	O15	106.088
H13	C12	S14	107.939	H13	C12	H16	107.596
S14	C12	H16	102.656

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

using model chemistry: B1B95/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.422
2	H	0.137
3	H	0.128
4	H	0.173
5	C	-0.436
6	H	0.149
7	H	0.145
8	H	0.138
9	C	-0.257
10	H	0.154
11	H	0.150
12	C	-0.270
13	H	0.135
14	S	0.321
15	O	-0.399
16	H	0.155

	x	y	z	Total
	-2.143	2.969	-0.746	3.737
CHELPG
AIM
ESP

	x	y	z
x	10.878	0.131	-0.244
y	0.131	9.855	-0.193
z	-0.244	-0.193	8.475

<r²>	216.810
(<r²>)^1/2	14.724

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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