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	hartrees
Energy at 0K	-628.060386
Energy at 298.15K	-628.071385
Nuclear repulsion energy	316.979560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3092	10.08
2	A	3105	3077	7.58
3	A	3077	3049	9.94
4	A	3058	3030	8.93
5	A	3051	3023	15.70
6	A	3046	3018	7.04
7	A	3032	3004	6.73
8	A	3029	3002	9.09
9	A	2984	2957	15.43
10	A	2790	2765	31.45
11	A	1536	1522	15.51
12	A	1521	1507	20.84
13	A	1518	1504	9.31
14	A	1514	1500	12.38
15	A	1473	1460	5.93
16	A	1461	1447	4.29
17	A	1435	1422	42.80
18	A	1417	1404	7.46
19	A	1243	1232	0.53
20	A	1232	1221	2.37
21	A	1228	1216	5.40
22	A	1188	1177	5.92
23	A	1048	1039	12.23
24	A	1042	1033	8.69
25	A	1010	1001	2.29
26	A	1008	999	7.98
27	A	982	973	1.30
28	A	971	962	7.57
29	A	887	878	35.33
30	A	794	787	7.73
31	A	760	753	5.91
32	A	553	548	15.03
33	A	487	483	0.95
34	A	437	433	3.50
35	A	316	314	1.16
36	A	290	287	7.90
37	A	267	264	3.64
38	A	254	252	0.78
39	A	186	185	0.74
40	A	165	163	2.44
41	A	105	104	2.06
42	A	88	87	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.934	-1.062	0.530
H2	-2.887	-1.539	0.248
H3	-1.552	-1.535	1.449
H4	-2.117	0.026	0.740
C5	2.468	-0.614	-0.032
H6	2.894	0.036	-0.815
H7	3.284	-0.909	0.653
H8	2.085	-1.532	-0.512
C9	1.366	0.111	0.740
H10	1.709	1.053	1.196
H11	0.864	-0.512	1.497
C12	-0.918	-1.118	-0.597
H13	-0.112	-1.859	-0.501
S14	-0.003	0.687	-0.534
O15	-1.081	1.627	0.293
H16	-1.364	-1.142	-1.602

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1019	1.1026	1.1236	4.4607	5.1312	5.2221	4.1789	3.5085	4.2649	3.0114	1.5182	2.2400	2.8144	2.8304	2.2085
H2	1.1019		1.7956	1.8124	5.4416	6.0856	6.2163	5.0300	4.5879	5.3608	4.0844	2.1837	2.8921	3.7263	3.6444	2.4297
H3	1.1026	1.7956		1.8056	4.3820	5.2311	4.9410	4.1322	3.4241	4.1706	2.6239	2.1824	2.4456	3.3572	3.3992	3.0827
H4	1.1236	1.8124	1.8056		4.6942	5.2475	5.4826	4.6542	3.4841	3.9878	3.1225	2.1298	3.0193	2.5558	1.9580	2.7243
C5	4.4607	5.4416	4.3820	4.6942		1.1040	1.1050	1.1045	1.5291	2.2055	2.2186	3.4699	2.9026	2.8379	4.2105	4.1749
H6	5.1312	6.0856	5.2311	5.2475	1.1040		1.7889	1.7910	2.1820	2.5461	3.1256	3.9892	3.5675	2.9826	4.4229	4.4876
H7	5.2221	6.2163	4.9410	5.4826	1.1050	1.7889		1.7841	2.1744	2.5737	2.5939	4.3892	3.7103	3.8420	5.0613	5.1715
H8	4.1789	5.0300	4.1322	4.6542	1.1045	1.7910	1.7841		2.1879	3.1214	2.5633	3.0332	2.2213	3.0477	4.5448	3.6385
C9	3.5085	4.5879	3.4241	3.4841	1.5291	2.1820	2.1744	2.1879		1.1012	1.1012	2.9178	2.7574	1.9569	2.9131	3.8089
H10	4.2649	5.3608	4.1706	3.9878	2.2055	2.5461	2.5737	3.1214	1.1012		1.8036	3.8507	3.8304	2.4614	2.9888	4.7000
H11	3.0114	4.0844	2.6239	3.1225	2.2186	3.1256	2.5939	2.5633	1.1012	1.8036		2.8157	2.5996	2.5131	3.1318	3.8687
C12	1.5182	2.1837	2.1824	2.1298	3.4699	3.9892	4.3892	3.0332	2.9178	3.8507	2.8157		1.0993	2.0245	2.8893	1.1000
H13	2.2400	2.8921	2.4456	3.0193	2.9026	3.5675	3.7103	2.2213	2.7574	3.8304	2.5996	1.0993		2.5483	3.7035	1.8152
S14	2.8144	3.7263	3.3572	2.5558	2.8379	2.9826	3.8420	3.0477	1.9569	2.4614	2.5131	2.0245	2.5483		1.6520	2.5174
O15	2.8304	3.6444	3.3992	1.9580	4.2105	4.4229	5.0613	4.5448	2.9131	2.9888	3.1318	2.8893	3.7035	1.6520		3.3665
H16	2.2085	2.4297	3.0827	2.7243	4.1749	4.4876	5.1715	3.6385	3.8089	4.7000	3.8687	1.1000	1.8152	2.5174	3.3665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	116.785	C1	C12	S14	104.289
C1	C12	H16	114.076	H2	C1	H3	109.078
H2	C1	H4	109.052	H2	C1	C12	111.922
H3	C1	H4	108.398	H3	C1	C12	111.783
H4	C1	C12	106.490	C5	C9	H10	112.954
C5	C9	H11	114.031	C5	C9	S14	108.372
H6	C5	H7	108.163	H6	C5	H8	108.386
H6	C5	C9	110.897	H7	C5	H8	107.699
H7	C5	C9	110.240	H8	C5	C9	111.338
C9	S14	C12	94.240	C9	S14	O15	107.344
H10	C9	H11	109.954	H10	C9	S14	103.644
H11	C9	S14	107.185	C12	S14	O15	103.138
H13	C12	S14	105.466	H13	C12	H16	111.249
S14	C12	H16	103.354

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

using model chemistry: PBEPBE/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	-0.643
2	H	0.218
3	H	0.204
4	H	0.249
5	C	-0.626
6	H	0.227
7	H	0.232
8	H	0.216
9	C	-0.670
10	H	0.255
11	H	0.251
12	C	-0.639
13	H	0.235
14	S	0.768
15	O	-0.518
16	H	0.243

	x	y	z	Total
	2.300	-2.816	-0.377	3.655
CHELPG
AIM
ESP

	x	y	z
x	11.712	0.087	0.318
y	0.087	9.538	0.245
z	0.318	0.245	7.774

<r²>	240.135
(<r²>)^1/2	15.496

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

using model chemistry: PBEPBE/3-21G

States and conformations

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