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	hartrees
Energy at 0K	-631.404937
Energy at 298.15K	-631.415980
Nuclear repulsion energy	326.837256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3029	23.67
2	A	3056	3024	28.14
3	A	3049	3017	12.96
4	A	3042	3010	17.54
5	A	3038	3006	6.85
6	A	3035	3003	3.63
7	A	2997	2966	8.25
8	A	2994	2963	17.82
9	A	2978	2947	22.79
10	A	2973	2942	22.04
11	A	1476	1460	7.10
12	A	1470	1455	9.32
13	A	1467	1452	2.98
14	A	1466	1451	20.34
15	A	1432	1417	8.97
16	A	1427	1412	6.75
17	A	1375	1361	10.69
18	A	1369	1355	8.99
19	A	1268	1255	0.92
20	A	1241	1229	2.69
21	A	1220	1208	1.16
22	A	1218	1205	0.52
23	A	1057	1046	11.23
24	A	1046	1035	17.20
25	A	1033	1023	41.77
26	A	1027	1016	55.21
27	A	990	979	3.68
28	A	962	952	1.03
29	A	949	940	12.63
30	A	771	763	10.33
31	A	739	732	9.48
32	A	626	620	23.62
33	A	545	539	9.38
34	A	453	448	3.60
35	A	344	341	0.80
36	A	291	288	2.80
37	A	263	260	1.38
38	A	208	206	5.79
39	A	199	197	2.29
40	A	187	185	3.45
41	A	112	111	1.50
42	A	48	47	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.625	1.353	0.557
H2	2.367	2.135	0.334
H3	0.905	1.771	1.277
H4	2.144	0.511	1.041
C5	-2.311	0.718	-0.070
H6	-2.662	0.277	-1.016
H7	-3.196	0.871	0.567
H8	-1.896	1.713	-0.292
C9	-1.305	-0.186	0.631
H10	-1.763	-1.136	0.946
H11	-0.846	0.268	1.522
C12	0.950	0.868	-0.715
H13	0.218	1.574	-1.140
S14	0.081	-0.769	-0.468
O15	0.999	-1.605	0.417
H16	1.688	0.639	-1.500

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1004	1.1002	1.1011	4.0358	4.6919	4.8453	3.6401	3.3101	4.2219	2.8660	1.5200	2.2149	2.8177	3.0265	2.1782
H2	1.1004		1.7766	1.7847	4.9041	5.5285	5.7094	4.3293	4.3534	5.3033	3.9009	2.1709	2.6648	3.7818	3.9826	2.4618
H3	1.1002	1.7766		1.7825	3.6424	4.4965	4.2589	3.2117	3.0218	3.9599	2.3210	2.1877	2.5199	3.1903	3.4848	3.0989
H4	1.1011	1.7847	1.7825		4.5962	5.2335	5.3735	4.4211	3.5424	4.2411	3.0382	2.1538	3.0971	2.8591	2.4855	2.5846
C5	4.0358	4.9041	3.6424	4.5962		1.1016	1.1010	1.1003	1.5234	2.1841	2.2099	3.3276	2.8767	2.8447	4.0729	4.2476
H6	4.6919	5.5285	4.4965	5.2335	1.1016		1.7729	1.7809	2.1841	2.5800	3.1214	3.6726	3.1617	2.9868	4.3591	4.3920
H7	4.8453	5.7094	4.2589	5.3735	1.1010	1.7729		1.7711	2.1677	2.4953	2.6079	4.3399	3.8817	3.8081	4.8735	5.3084
H8	3.6401	4.3293	3.2117	4.4211	1.1003	1.7809	1.7711		2.1925	3.1092	2.5463	2.9988	2.2825	3.1782	4.4600	3.9315
C9	3.3101	4.3534	3.0218	3.5424	1.5234	2.1841	2.1677	2.1925		1.1010	1.1003	2.8297	2.9243	1.8624	2.7140	3.7651
H10	4.2219	5.3033	3.9599	4.2411	2.1841	2.5800	2.4953	3.1092	1.1010		1.7730	3.7599	3.9521	2.3524	2.8507	4.5870
H11	2.8660	3.9009	2.3210	3.0382	2.2099	3.1214	2.6079	2.5463	1.1003	1.7730		2.9312	3.1502	2.4281	2.8513	3.9610
C12	1.5200	2.1709	2.1877	2.1538	3.3276	3.6726	4.3399	2.9988	2.8297	3.7599	2.9312		1.1011	1.8702	2.7205	1.1010
H13	2.2149	2.6648	2.5199	3.0971	2.8767	3.1617	3.8817	2.2825	2.9243	3.9521	3.1502	1.1011		2.4412	3.6243	1.7782
S14	2.8177	3.7818	3.1903	2.8591	2.8447	2.9868	3.8081	3.1782	1.8624	2.3524	2.4281	1.8702	2.4412		1.5247	2.3728
O15	3.0265	3.9826	3.4848	2.4855	4.0729	4.3591	4.8735	4.4600	2.7140	2.8507	2.8513	2.7205	3.6243	1.5247		3.0307
H16	2.1782	2.4618	3.0989	2.5846	4.2476	4.3920	5.3084	3.9315	3.7651	4.5870	3.9610	1.1010	1.7782	2.3728	3.0307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.408	C1	C12	S14	112.020
C1	C12	H16	111.415	H2	C1	H3	107.666
H2	C1	H4	108.327	H2	C1	C12	110.866
H3	C1	H4	108.147	H3	C1	C12	112.232
H4	C1	C12	109.483	C5	C9	H10	111.649
C5	C9	H11	113.791	C5	C9	S14	113.951
H6	C5	H7	107.202	H6	C5	H8	107.953
H6	C5	C9	111.609	H7	C5	H8	107.136
H7	C5	C9	110.336	H8	C5	C9	112.361
C9	S14	C12	98.593	C9	S14	O15	106.073
H10	C9	H11	107.310	H10	C9	S14	102.012
H11	C9	S14	107.270	C12	S14	O15	106.068
H13	C12	S14	107.656	H13	C12	H16	107.698
S14	C12	H16	102.910

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

using model chemistry: PBEPBE/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	-0.651
2	H	0.230
3	H	0.219
4	H	0.256
5	C	-0.659
6	H	0.234
7	H	0.237
8	H	0.227
9	C	-0.615
10	H	0.263
11	H	0.258
12	C	-0.625
13	H	0.244
14	S	0.648
15	O	-0.527
16	H	0.261

	x	y	z	Total
	-2.105	3.304	-0.773	3.993
CHELPG
AIM
ESP

	x	y	z
x	11.889	0.063	-0.273
y	0.063	10.594	-0.194
z	-0.273	-0.194	9.154

<r²>	227.668
(<r²>)^1/2	15.089

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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