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	hartrees
Energy at 0K	-631.696824
Energy at 298.15K	-631.708093
Nuclear repulsion energy	329.115388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3025	15.08
2	A	3152	3020	16.61
3	A	3145	3014	18.86
4	A	3139	3008	16.94
5	A	3133	3003	3.73
6	A	3131	3000	1.39
7	A	3085	2957	5.91
8	A	3080	2952	14.16
9	A	3063	2936	20.52
10	A	3060	2932	19.11
11	A	1515	1452	4.34
12	A	1510	1447	9.87
13	A	1507	1444	1.41
14	A	1505	1442	14.26
15	A	1476	1415	8.85
16	A	1467	1406	5.08
17	A	1418	1359	7.74
18	A	1410	1351	6.61
19	A	1313	1258	0.41
20	A	1287	1233	3.35
21	A	1263	1210	1.49
22	A	1253	1201	0.77
23	A	1096	1051	94.27
24	A	1089	1043	21.87
25	A	1073	1028	8.99
26	A	1062	1018	5.13
27	A	1019	977	2.23
28	A	992	951	0.99
29	A	979	939	8.13
30	A	795	762	11.25
31	A	761	730	9.74
32	A	676	648	21.87
33	A	596	571	7.08
34	A	471	451	4.63
35	A	362	347	1.38
36	A	303	291	3.05
37	A	269	258	1.30
38	A	211	203	2.81
39	A	205	197	3.89
40	A	195	187	5.16
41	A	119	114	2.25
42	A	48	46	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	1.362	0.551
H2	2.350	2.133	0.305
H3	0.890	1.801	1.242
H4	2.127	0.541	1.061
C5	-2.292	0.725	-0.079
H6	-2.650	0.274	-1.011
H7	-3.162	0.889	0.563
H8	-1.872	1.706	-0.316
C9	-1.288	-0.175	0.626
H10	-1.754	-1.111	0.951
H11	-0.842	0.289	1.510
C12	0.956	0.836	-0.713
H13	0.249	1.538	-1.168
S14	0.076	-0.764	-0.456
O15	0.974	-1.614	0.414
H16	1.708	0.589	-1.469

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0940	1.0937	1.0942	4.0080	4.6703	4.8002	3.6094	3.2858	4.1980	2.8471	1.5190	2.2024	2.8100	3.0467	2.1646
H2	1.0940		1.7667	1.7768	4.8665	5.4950	5.6571	4.2892	4.3213	5.2716	3.8787	2.1596	2.6343	3.7605	3.9933	2.4381
H3	1.0937	1.7667		1.7753	3.6095	4.4653	4.2085	3.1726	3.0052	3.9440	2.3147	2.1811	2.5079	3.1813	3.5148	3.0803
H4	1.0942	1.7768	1.7753		4.5679	5.2146	5.3244	4.3877	3.5173	4.2198	3.0134	2.1467	3.0811	2.8654	2.5283	2.5658
C5	4.0080	4.8665	3.6095	4.5679		1.0949	1.0943	1.0939	1.5212	2.1731	2.1954	3.3108	2.8821	2.8223	4.0470	4.2367
H6	4.6703	5.4950	4.4653	5.2146	1.0949		1.7657	1.7719	2.1759	2.5636	3.1026	3.6618	3.1672	2.9698	4.3279	4.3938
H7	4.8002	5.6571	4.2085	5.3244	1.0943	1.7657		1.7625	2.1560	2.4771	2.5773	4.3116	3.8806	3.7761	4.8370	5.2859
H8	3.6094	4.2892	3.1726	4.3877	1.0939	1.7719	1.7625		2.1840	3.0920	2.5315	2.9852	2.2924	3.1491	4.4338	3.9234
C9	3.2858	4.3213	3.0052	3.5173	1.5212	2.1759	2.1560	2.1840		1.0947	1.0941	2.8021	2.9189	1.8380	2.6894	3.7354
H10	4.1980	5.2716	3.9440	4.2198	2.1731	2.5636	2.4771	3.0920	1.0947		1.7618	3.7288	3.9402	2.3346	2.8254	4.5538
H11	2.8471	3.8787	2.3147	3.0134	2.1954	3.1026	2.5773	2.5315	1.0941	1.7618		2.9108	3.1506	2.4113	2.8491	3.9331
C12	1.5190	2.1596	2.1811	2.1467	3.3108	3.6618	4.3116	2.9852	2.8021	3.7288	2.9108		1.0950	1.8435	2.6967	1.0949
H13	2.2024	2.6343	2.5079	3.0811	2.8821	3.1672	3.8806	2.2924	2.9189	3.9402	3.1506	1.0950		2.4155	3.6004	1.7656
S14	2.8100	3.7605	3.1813	2.8654	2.8223	2.9698	3.7761	3.1491	1.8380	2.3346	2.4113	1.8435	2.4155		1.5117	2.3496
O15	3.0467	3.9933	3.5148	2.5283	4.0470	4.3279	4.8370	4.4338	2.6894	2.8254	2.8491	2.6967	3.6004	1.5117		2.9901
H16	2.1646	2.4381	3.0803	2.5658	4.2367	4.3938	5.2859	3.9234	3.7354	4.5538	3.9331	1.0949	1.7656	2.3496	2.9901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.836	C1	C12	S14	113.023
C1	C12	H16	110.771	H2	C1	H3	107.714
H2	C1	H4	108.583	H2	C1	C12	110.424
H3	C1	H4	108.471	H3	C1	C12	112.167
H4	C1	C12	109.391	C5	C9	H10	111.296
C5	C9	H11	113.150	C5	C9	S14	113.982
H6	C5	H7	107.519	H6	C5	H8	108.101
H6	C5	C9	111.511	H7	C5	H8	107.310
H7	C5	C9	109.967	H8	C5	C9	112.228
C9	S14	C12	99.130	C9	S14	O15	106.405
H10	C9	H11	107.202	H10	C9	S14	102.539
H11	C9	S14	107.942	C12	S14	O15	106.562
H13	C12	S14	107.849	H13	C12	H16	107.461
S14	C12	H16	103.227

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

using model chemistry: B3PW91/6-31G**

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	-0.402
2	H	0.144
3	H	0.134
4	H	0.181
5	C	-0.414
6	H	0.152
7	H	0.152
8	H	0.142
9	C	-0.442
10	H	0.179
11	H	0.174
12	C	-0.449
13	H	0.154
14	S	0.768
15	O	-0.649
16	H	0.176

	x	y	z	Total
	-2.061	3.370	-0.774	4.025
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>	224.502
(<r²>)^1/2	14.983

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

using model chemistry: B3PW91/6-31G**

States and conformations

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