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	hartrees
Energy at 0K	-631.898505
Energy at 298.15K	-631.909760
Nuclear repulsion energy	327.865444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3019	23.19
2	A	3120	3015	17.74
3	A	3108	3004	16.79
4	A	3102	2998	36.35
5	A	3096	2992	7.49
6	A	3094	2990	7.57
7	A	3066	2963	4.94
8	A	3060	2957	18.19
9	A	3044	2942	24.66
10	A	3038	2936	21.14
11	A	1526	1475	5.69
12	A	1521	1469	9.30
13	A	1517	1466	6.72
14	A	1516	1465	13.96
15	A	1486	1436	8.43
16	A	1479	1429	5.80
17	A	1429	1381	7.71
18	A	1423	1375	7.30
19	A	1322	1277	0.44
20	A	1296	1252	3.97
21	A	1271	1228	1.19
22	A	1263	1221	0.60
23	A	1093	1057	12.17
24	A	1072	1036	14.53
25	A	1061	1025	8.81
26	A	1039	1004	75.22
27	A	1026	992	25.74
28	A	985	951	1.34
29	A	974	941	12.13
30	A	797	770	9.81
31	A	765	740	8.17
32	A	653	631	20.37
33	A	569	550	7.23
34	A	466	450	5.66
35	A	358	346	1.23
36	A	302	292	4.16
37	A	266	257	1.50
38	A	213	206	7.08
39	A	205	198	0.57
40	A	199	192	4.90
41	A	117	113	2.03
42	A	54	53	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.653	1.336	0.555
H2	2.381	2.116	0.320
H3	0.939	1.754	1.268
H4	2.176	0.510	1.041
C5	-2.306	0.744	-0.072
H6	-2.675	0.302	-1.002
H7	-3.172	0.915	0.573
H8	-1.881	1.722	-0.308
C9	-1.305	-0.171	0.625
H10	-1.772	-1.107	0.939
H11	-0.851	0.277	1.511
C12	0.975	0.840	-0.713
H13	0.272	1.555	-1.148
S14	0.069	-0.764	-0.465
O15	0.958	-1.614	0.419
H16	1.711	0.591	-1.481

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0929	1.0923	1.0917	4.0514	4.7137	4.8427	3.6576	3.3206	4.2247	2.8820	1.5212	2.2035	2.8208	3.0335	2.1686
H2	1.0929		1.7639	1.7721	4.8993	5.5315	5.6868	4.3257	4.3490	5.2938	3.9052	2.1618	2.6302	3.7755	3.9933	2.4527
H3	1.0923	1.7639		1.7692	3.6529	4.5076	4.2524	3.2304	3.0256	3.9554	2.3334	2.1824	2.5149	3.1777	3.4731	3.0832
H4	1.0917	1.7721	1.7692		4.6240	5.2675	5.3836	4.4436	3.5720	4.2684	3.0728	2.1513	3.0835	2.8861	2.5261	2.5651
C5	4.0514	4.8993	3.6529	4.6240		1.0935	1.0931	1.0923	1.5241	2.1753	2.1999	3.3438	2.9090	2.8400	4.0564	4.2596
H6	4.7137	5.5315	4.5076	5.2675	1.0935		1.7613	1.7684	2.1784	2.5624	3.1049	3.7000	3.2054	2.9919	4.3462	4.4214
H7	4.8427	5.6868	4.2524	5.3836	1.0931	1.7613		1.7589	2.1596	2.4862	2.5830	4.3418	3.9028	3.7942	4.8452	5.3071
H8	3.6576	4.3257	3.2304	4.4436	1.0923	1.7684	1.7589		2.1871	3.0935	2.5411	3.0157	2.3170	3.1627	4.4403	3.9440
C9	3.3206	4.3490	3.0256	3.5720	1.5241	2.1784	2.1596	2.1871		1.0924	1.0915	2.8304	2.9346	1.8516	2.6927	3.7572
H10	4.2247	5.2938	3.9554	4.2684	2.1753	2.5624	2.4862	3.0935	1.0924		1.7583	3.7505	3.9525	2.3405	2.8256	4.5689
H11	2.8820	3.9052	2.3334	3.0728	2.1999	3.1049	2.5830	2.5411	1.0915	1.7583		2.9322	3.1573	2.4151	2.8357	3.9518
C12	1.5212	2.1618	2.1824	2.1513	3.3438	3.7000	4.3418	3.0157	2.8304	3.7505	2.9322		1.0926	1.8583	2.7025	1.0926
H13	2.2035	2.6302	2.5149	3.0835	2.9090	3.2054	3.9028	2.3170	2.9346	3.9525	3.1573	1.0926		2.4256	3.6012	1.7634
S14	2.8208	3.7755	3.1777	2.8861	2.8400	2.9919	3.7942	3.1627	1.8516	2.3405	2.4151	1.8583	2.4256		1.5151	2.3591
O15	3.0335	3.9933	3.4731	2.5261	4.0564	4.3462	4.8452	4.4403	2.6927	2.8256	2.8357	2.7025	3.6012	1.5151		3.0066
H16	2.1686	2.4527	3.0832	2.5651	4.2596	4.4214	5.3071	3.9440	3.7572	4.5689	3.9518	1.0926	1.7634	2.3591	3.0066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.910	C1	C12	S14	112.781
C1	C12	H16	111.065	H2	C1	H3	107.650
H2	C1	H4	108.425	H2	C1	C12	110.508
H3	C1	H4	108.204	H3	C1	C12	112.197
H4	C1	C12	109.744	C5	C9	H10	111.415
C5	C9	H11	113.478	C5	C9	S14	114.210
H6	C5	H7	107.319	H6	C5	H8	108.004
H6	C5	C9	111.595	H7	C5	H8	107.188
H7	C5	C9	110.127	H8	C5	C9	112.377
C9	S14	C12	99.448	C9	S14	O15	105.787
H10	C9	H11	107.242	H10	C9	S14	102.222
H11	C9	S14	107.462	C12	S14	O15	106.029
H13	C12	S14	107.727	H13	C12	H16	107.602
S14	C12	H16	103.069

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

using model chemistry: B3LYP/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	ESP
1	C	-0.622	-0.152
2	H	0.219	0.035
3	H	0.208	0.063
4	H	0.250	0.079
5	C	-0.632	-0.314
6	H	0.225	0.085
7	H	0.228	0.087
8	H	0.217	0.120
9	C	-0.593	0.023
10	H	0.254	0.114
11	H	0.249	0.051
12	C	-0.604	0.052
13	H	0.234	0.004
14	S	0.699	0.131
15	O	-0.583	-0.465
16	H	0.252	0.086

	x	y	z	Total
	-2.163	3.527	-0.896	4.234
CHELPG
AIM
ESP	-2.186	3.536	-0.900	4.254

	x	y	z
x	11.403	0.071	-0.310
y	0.071	10.190	-0.195
z	-0.310	-0.195	8.858

<r²>	227.349
(<r²>)^1/2	15.078

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

using model chemistry: B3LYP/6-311G*

States and conformations

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