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	hartrees
Energy at 0K	-628.604310
Energy at 298.15K	-628.615856
Nuclear repulsion energy	330.776031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3025	14.60
2	A	3159	3017	23.26
3	A	3155	3013	4.15
4	A	3150	3008	17.24
5	A	3142	3000	2.33
6	A	3134	2993	1.45
7	A	3094	2955	14.17
8	A	3092	2953	2.46
9	A	3075	2936	11.50
10	A	3068	2930	16.03
11	A	1572	1501	11.32
12	A	1568	1497	18.77
13	A	1563	1493	10.02
14	A	1558	1488	12.23
15	A	1517	1449	12.23
16	A	1506	1438	12.11
17	A	1465	1399	33.16
18	A	1463	1397	3.85
19	A	1325	1266	1.47
20	A	1311	1252	0.88
21	A	1289	1231	1.50
22	A	1281	1224	1.58
23	A	1108	1058	30.40
24	A	1106	1056	63.25
25	A	1073	1025	3.02
26	A	1065	1017	17.93
27	A	1050	1002	3.31
28	A	996	951	0.60
29	A	993	949	2.07
30	A	828	791	17.46
31	A	788	753	10.06
32	A	674	644	29.29
33	A	595	568	9.59
34	A	501	479	3.93
35	A	365	349	0.95
36	A	311	297	2.60
37	A	301	287	6.28
38	A	257	245	4.93
39	A	213	204	3.04
40	A	202	193	0.83
41	A	132	126	0.55
42	A	70	67	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.758	-1.191	0.528
H2	-2.553	-1.898	0.283
H3	-1.172	-1.602	1.354
H4	-2.196	-0.240	0.850
C5	2.359	-0.632	-0.064
H6	2.767	0.007	-0.853
H7	3.171	-0.893	0.619
H8	1.997	-1.556	-0.523
C9	1.243	0.093	0.695
H10	1.627	0.991	1.189
H11	0.780	-0.539	1.458
C12	-0.880	-0.909	-0.693
H13	-0.130	-1.681	-0.883
S14	-0.037	0.713	-0.455
O15	-1.000	1.579	0.323
H16	-1.495	-0.791	-1.590

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0920	1.0929	1.0957	4.1965	4.8804	4.9385	3.9158	3.2686	4.0815	2.7801	1.5294	2.2088	2.7486	2.8795	2.1709
H2	1.0920		1.7728	1.7883	5.0849	5.7646	5.8216	4.6338	4.3069	5.1620	3.7864	2.1746	2.6979	3.7009	3.8086	2.4192
H3	1.0929	1.7728		1.7769	3.9271	4.7937	4.4614	3.6834	3.0234	3.8197	2.2250	2.1803	2.4689	3.1501	3.3486	3.0704
H4	1.0957	1.7883	1.7769		4.6622	5.2531	5.4114	4.6038	3.4588	4.0309	3.0518	2.1352	3.0571	2.6972	2.2402	2.5973
C5	4.1965	5.0849	3.9271	4.6622		1.0940	1.0932	1.0934	1.5317	2.1765	2.1951	3.3112	2.8225	2.7748	4.0394	4.1480
H6	4.8804	5.7646	4.7937	5.2531	1.0940		1.7724	1.7733	2.1742	2.5368	3.0964	3.7643	3.3533	2.9186	4.2478	4.3985
H7	4.9385	5.8216	4.4614	5.4114	1.0932	1.7724		1.7670	2.1664	2.5014	2.5584	4.2583	3.7113	3.7448	4.8574	5.1635
H8	3.9158	4.6338	3.6834	4.6038	1.0934	1.7733	1.7670		2.1838	3.0905	2.5371	2.9536	2.1608	3.0472	4.4182	3.7305
C9	3.2686	4.3069	3.0234	3.4588	1.5317	2.1742	2.1664	2.1838		1.0944	1.0933	2.7277	2.7428	1.8296	2.7165	3.6744
H10	4.0815	5.1620	3.8197	4.0309	2.1765	2.5368	2.5014	3.0905	1.0944		1.7699	3.6659	3.8103	2.3556	2.8278	4.5434
H11	2.7801	3.7864	2.2250	3.0518	2.1951	3.0964	2.5584	2.5371	1.0933	1.7699		2.7416	2.7585	2.4278	2.9902	3.8111
C12	1.5294	2.1746	2.1803	2.1352	3.3112	3.7643	4.2583	2.9536	2.7277	3.6659	2.7416		1.0926	1.8439	2.6903	1.0940
H13	2.2088	2.6979	2.4689	3.0571	2.8225	3.3533	3.7113	2.1608	2.7428	3.8103	2.7585	1.0926		2.4334	3.5828	1.7762
S14	2.7486	3.7009	3.1501	2.6972	2.7748	2.9186	3.7448	3.0472	1.8296	2.3556	2.4278	1.8439	2.4334		1.5110	2.3822
O15	2.8795	3.8086	3.3486	2.2402	4.0394	4.2478	4.8574	4.4182	2.7165	2.8278	2.9902	2.6903	3.5828	1.5110		3.0852
H16	2.1709	2.4192	3.0704	2.5973	4.1480	4.3985	5.1635	3.7305	3.6744	4.5434	3.8111	1.0940	1.7762	2.3822	3.0852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.748	C1	C12	S14	108.782
C1	C12	H16	110.591	H2	C1	H3	108.461
H2	C1	H4	109.655	H2	C1	C12	111.004
H3	C1	H4	108.559	H3	C1	C12	111.413
H4	C1	C12	107.709	C5	C9	H10	110.857
C5	C9	H11	112.412	C5	C9	S14	110.971
H6	C5	H7	108.263	H6	C5	H8	108.332
H6	C5	C9	110.695	H7	C5	H8	107.817
H7	C5	C9	110.123	H8	C5	C9	111.500
C9	S14	C12	95.897	C9	S14	O15	108.438
H10	C9	H11	108.007	H10	C9	S14	104.517
H11	C9	S14	109.744	C12	S14	O15	106.202
H13	C12	S14	109.240	H13	C12	H16	108.650
S14	C12	H16	105.498

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

using model chemistry: B1B95/3-21G*

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	-0.642
2	H	0.222
3	H	0.209
4	H	0.253
5	C	-0.644
6	H	0.228
7	H	0.233
8	H	0.217
9	C	-0.680
10	H	0.256
11	H	0.250
12	C	-0.681
13	H	0.234
14	S	0.836
15	O	-0.537
16	H	0.249

	x	y	z	Total
	2.007	-2.928	-0.546	3.591
CHELPG
AIM
ESP

	x	y	z
x	10.126	0.069	0.325
y	0.069	8.680	0.230
z	0.325	0.230	7.469

<r²>	223.054
(<r²>)^1/2	14.935

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

using model chemistry: B1B95/3-21G*

States and conformations

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