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	hartrees
Energy at 0K	-631.969199
Energy at 298.15K	-631.980454
HF Energy	-631.969199
Nuclear repulsion energy	329.755676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3004	15.84
2	A	3114	2998	17.24
3	A	3103	2987	20.44
4	A	3099	2983	18.72
5	A	3093	2978	5.37
6	A	3090	2974	1.71
7	A	3058	2943	5.82
8	A	3051	2937	13.55
9	A	3043	2929	21.77
10	A	3037	2923	17.94
11	A	1508	1452	3.36
12	A	1503	1447	7.03
13	A	1501	1445	2.46
14	A	1499	1443	11.58
15	A	1471	1416	7.02
16	A	1459	1405	5.01
17	A	1416	1363	4.35
18	A	1411	1358	4.32
19	A	1308	1259	0.75
20	A	1283	1235	4.47
21	A	1263	1216	1.14
22	A	1254	1207	0.55
23	A	1098	1057	116.36
24	A	1082	1041	18.78
25	A	1061	1021	7.32
26	A	1049	1010	7.67
27	A	1016	978	1.55
28	A	981	945	0.91
29	A	969	933	6.14
30	A	790	761	8.67
31	A	755	727	7.89
32	A	660	635	19.58
33	A	578	556	6.16
34	A	468	450	4.87
35	A	366	353	1.99
36	A	306	295	3.74
37	A	266	256	1.01
38	A	207	199	3.84
39	A	199	191	0.93
40	A	196	189	5.04
41	A	117	112	2.32
42	A	54	52	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.739	1.294	0.550
H2	2.508	2.018	0.279
H3	1.055	1.787	1.239
H4	2.216	0.464	1.070
C5	-2.304	0.801	-0.081
H6	-2.658	0.375	-1.020
H7	-3.175	0.969	0.553
H8	-1.866	1.775	-0.294
C9	-1.322	-0.131	0.619
H10	-1.816	-1.054	0.924
H11	-0.875	0.305	1.512
C12	1.033	0.788	-0.702
H13	0.382	1.528	-1.165
S14	0.038	-0.744	-0.449
O15	0.872	-1.657	0.403
H16	1.763	0.483	-1.453

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0904	1.0892	1.0897	4.1213	4.7589	4.9252	3.7337	3.3768	4.2770	2.9563	1.5236	2.1996	2.8365	3.0792	2.1606
H2	1.0904		1.7569	1.7683	4.9766	5.5752	5.7862	4.4185	4.4047	5.3435	3.9880	2.1573	2.6169	3.7766	4.0245	2.4314
H3	1.0892	1.7569		1.7682	3.7411	4.5704	4.3630	3.2991	3.1162	4.0514	2.4491	2.1832	2.5104	3.2082	3.5489	3.0737
H4	1.0897	1.7683	1.7682		4.6758	5.3040	5.4392	4.4991	3.6150	4.3104	3.1264	2.1548	3.0810	2.9169	2.5975	2.5633
C5	4.1213	4.9766	3.7411	4.6758		1.0911	1.0906	1.0891	1.5243	2.1652	2.1960	3.3938	2.9865	2.8301	4.0452	4.3036
H6	4.7589	5.5752	4.5704	5.3040	1.0911		1.7597	1.7652	2.1752	2.5556	3.0977	3.7276	3.2549	2.9749	4.3149	4.4434
H7	4.9252	5.7862	4.3630	5.4392	1.0906	1.7597		1.7557	2.1566	2.4653	2.5788	4.3949	3.9901	3.7772	4.8273	5.3521
H8	3.7337	4.4185	3.2991	4.4991	1.0891	1.7652	1.7557		2.1828	3.0807	2.5310	3.0894	2.4236	3.1621	4.4457	4.0224
C9	3.3768	4.4047	3.1162	3.6150	1.5243	2.1752	2.1566	2.1828		1.0906	1.0886	2.8514	2.9732	1.8349	2.6812	3.7661
H10	4.2770	5.3435	4.0514	4.3104	2.1652	2.5556	2.4653	3.0807	1.0906		1.7540	3.7615	3.9831	2.3279	2.8041	4.5628
H11	2.9563	3.9880	2.4491	3.1264	2.1960	3.0977	2.5788	2.5310	1.0886	1.7540		2.9619	3.2008	2.4042	2.8518	3.9724
C12	1.5236	2.1573	2.1832	2.1548	3.3938	3.7276	4.3949	3.0894	2.8514	3.7615	2.9619		1.0897	1.8437	2.6870	1.0908
H13	2.1996	2.6169	2.5104	3.0810	2.9865	3.2549	3.9901	2.4236	2.9732	3.9831	3.2008	1.0897		2.4076	3.5839	1.7554
S14	2.8365	3.7766	3.2082	2.9169	2.8301	2.9749	3.7772	3.1621	1.8349	2.3279	2.4042	1.8437	2.4076		1.5013	2.3427
O15	3.0792	4.0245	3.5489	2.5975	4.0452	4.3149	4.8273	4.4457	2.6812	2.8041	2.8518	2.6870	3.5839	1.5013		2.9690
H16	2.1606	2.4314	3.0737	2.5633	4.3036	4.4434	5.3521	4.0224	3.7661	4.5628	3.9724	1.0908	1.7554	2.3427	2.9690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.598	C1	C12	S14	114.447
C1	C12	H16	110.370	H2	C1	H3	107.432
H2	C1	H4	108.410	H2	C1	C12	110.129
H3	C1	H4	108.498	H3	C1	C12	112.286
H4	C1	C12	109.972	C5	C9	H10	110.701
C5	C9	H11	113.324	C5	C9	S14	114.495
H6	C5	H7	107.520	H6	C5	H8	108.117
H6	C5	C9	111.471	H7	C5	H8	107.309
H7	C5	C9	110.016	H8	C5	C9	112.206
C9	S14	C12	101.634	C9	S14	O15	106.539
H10	C9	H11	107.192	H10	C9	S14	102.452
H11	C9	S14	107.903	C12	S14	O15	106.440
H13	C12	S14	107.522	H13	C12	H16	107.228
S14	C12	H16	102.918

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.268
2	H	0.092
3	H	0.074
4	H	0.117
5	C	-0.277
6	H	0.091
7	H	0.096
8	H	0.085
9	C	-0.147
10	H	0.113
11	H	0.097
12	C	-0.154
13	H	0.084
14	S	0.451
15	O	-0.565
16	H	0.112

	x	y	z	Total
	-1.943	3.444	-0.796	4.034
CHELPG
AIM
ESP

	x	y	z
x	12.206	0.038	-0.223
y	0.038	10.908	-0.257
z	-0.223	-0.257	9.561

<r²>	225.179
(<r²>)^1/2	15.006

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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