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	hartrees
Energy at 0K	-631.835688
Energy at 298.15K	-631.847061
Nuclear repulsion energy	330.909761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3012	18.19
2	A	3151	3007	16.84
3	A	3143	2999	23.54
4	A	3137	2994	24.41
5	A	3132	2989	5.10
6	A	3128	2985	3.60
7	A	3091	2950	6.08
8	A	3086	2945	15.73
9	A	3068	2928	23.15
10	A	3063	2924	20.20
11	A	1528	1458	6.38
12	A	1523	1454	11.29
13	A	1520	1451	4.10
14	A	1517	1448	16.27
15	A	1489	1421	11.27
16	A	1478	1411	7.55
17	A	1430	1364	9.92
18	A	1423	1358	8.33
19	A	1331	1270	1.02
20	A	1304	1244	2.40
21	A	1276	1218	1.37
22	A	1266	1209	0.64
23	A	1102	1052	10.87
24	A	1088	1038	34.40
25	A	1078	1029	35.20
26	A	1071	1022	59.72
27	A	1034	987	4.49
28	A	1000	955	1.96
29	A	987	942	11.02
30	A	799	763	10.98
31	A	766	731	10.72
32	A	685	654	20.50
33	A	605	577	6.85
34	A	473	451	5.68
35	A	368	351	1.81
36	A	310	296	4.02
37	A	276	263	1.66
38	A	217	208	6.30
39	A	212	203	2.55
40	A	197	188	4.17
41	A	122	116	2.07
42	A	55	52	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.547	1.388	0.555
H2	2.265	2.179	0.328
H3	0.794	1.809	1.224
H4	2.070	0.591	1.086
C5	-2.267	0.713	-0.075
H6	-2.601	0.310	-1.034
H7	-3.154	0.847	0.548
H8	-1.846	1.704	-0.253
C9	-1.283	-0.216	0.609
H10	-1.756	-1.159	0.892
H11	-0.842	0.205	1.514
C12	0.939	0.838	-0.717
H13	0.232	1.515	-1.201
S14	0.094	-0.770	-0.459
O15	1.001	-1.578	0.431
H16	1.713	0.596	-1.449

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0916	1.0913	1.0912	3.9247	4.5716	4.7324	3.5020	3.2541	4.1850	2.8338	1.5137	2.1975	2.7925	3.0184	2.1614
H2	1.0916		1.7615	1.7701	4.7804	5.3879	5.5847	4.1786	4.2901	5.2562	3.8678	2.1556	2.6285	3.7450	3.9645	2.4425
H3	1.0913	1.7615		1.7694	3.5018	4.3449	4.1200	3.0271	2.9661	3.9276	2.3103	2.1752	2.5064	3.1581	3.4843	3.0756
H4	1.0912	1.7701	1.7694		4.4916	5.1375	5.2580	4.2853	3.4819	4.2118	2.9692	2.1421	3.0756	2.8535	2.5047	2.5593
C5	3.9247	4.7804	3.5018	4.4916		1.0926	1.0917	1.0913	1.5164	2.1680	2.1938	3.2723	2.8561	2.8142	4.0228	4.2119
H6	4.5716	5.3879	4.3449	5.1375	1.0926		1.7592	1.7674	2.1710	2.5650	3.0978	3.5937	3.0838	2.9597	4.3226	4.3434
H7	4.7324	5.5847	4.1200	5.2580	1.0917	1.7592		1.7571	2.1526	2.4690	2.5863	4.2840	3.8690	3.7648	4.8118	5.2662
H8	3.5020	4.1786	3.0271	4.2853	1.0913	1.7674	1.7571		2.1784	3.0844	2.5249	2.9528	2.2914	3.1497	4.3973	3.9138
C9	3.2541	4.2901	2.9661	3.4819	1.5164	2.1710	2.1526	2.1784		1.0919	1.0912	2.7942	2.9273	1.8283	2.6649	3.7240
H10	4.1850	5.2562	3.9276	4.2118	2.1680	2.5650	2.4690	3.0844	1.0919		1.7557	3.7199	3.9347	2.3232	2.8262	4.5373
H11	2.8338	3.8678	2.3103	2.9692	2.1938	3.0978	2.5863	2.5249	1.0912	1.7557		2.9242	3.2002	2.3913	2.7833	3.9317
C12	1.5137	2.1556	2.1752	2.1421	3.2723	3.5937	4.2840	2.9528	2.7942	3.7199	2.9242		1.0921	1.8344	2.6750	1.0921
H13	2.1975	2.6285	2.5064	3.0756	2.8561	3.0838	3.8690	2.2914	2.9273	3.9347	3.2002	1.0921		2.4062	3.5803	1.7604
S14	2.7925	3.7450	3.1581	2.8535	2.8142	2.9597	3.7648	3.1497	1.8283	2.3232	2.3913	1.8344	2.4062		1.5059	2.3376
O15	3.0184	3.9645	3.4843	2.5047	4.0228	4.3226	4.8118	4.3973	2.6649	2.8262	2.7833	2.6750	3.5803	1.5059		2.9603
H16	2.1614	2.4425	3.0756	2.5593	4.2119	4.3434	5.2662	3.9138	3.7240	4.5373	3.9317	1.0921	1.7604	2.3376	2.9603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.007	C1	C12	S14	112.688
C1	C12	H16	111.053	H2	C1	H3	107.604
H2	C1	H4	108.374	H2	C1	C12	110.624
H3	C1	H4	108.336	H3	C1	C12	112.217
H4	C1	C12	109.575	C5	C9	H10	111.403
C5	C9	H11	113.556	C5	C9	S14	114.254
H6	C5	H7	107.288	H6	C5	H8	108.051
H6	C5	C9	111.600	H7	C5	H8	107.205
H7	C5	C9	110.181	H8	C5	C9	112.289
C9	S14	C12	99.437	C9	S14	O15	105.711
H10	C9	H11	107.068	H10	C9	S14	102.469
H11	C9	S14	107.277	C12	S14	O15	106.001
H13	C12	S14	107.909	H13	C12	H16	107.406
S14	C12	H16	103.080

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

using model chemistry: mPW1PW91/6-311G*

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	-0.671
2	H	0.237
3	H	0.225
4	H	0.270
5	C	-0.678
6	H	0.242
7	H	0.245
8	H	0.234
9	C	-0.639
10	H	0.273
11	H	0.271
12	C	-0.648
13	H	0.256
14	S	0.703
15	O	-0.590
16	H	0.272

	x	y	z	Total
	-2.289	3.514	-0.917	4.293
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	222.052
(<r²>)^1/2	14.901

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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