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	hartrees
Energy at 0K	-631.820409
Energy at 298.15K	-631.831575
HF Energy	-631.820409
Nuclear repulsion energy	329.702708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3027	19.91
2	A	3063	3024	24.30
3	A	3049	3009	22.99
4	A	3048	3008	14.13
5	A	3040	3001	10.83
6	A	3038	2999	2.26
7	A	3003	2964	7.50
8	A	2995	2956	15.54
9	A	2984	2945	28.31
10	A	2979	2941	24.15
11	A	1478	1459	2.09
12	A	1474	1455	5.29
13	A	1473	1454	1.98
14	A	1470	1451	10.81
15	A	1443	1424	7.62
16	A	1430	1411	4.97
17	A	1383	1365	3.00
18	A	1375	1357	4.28
19	A	1270	1254	0.64
20	A	1245	1229	4.57
21	A	1228	1212	1.81
22	A	1223	1208	0.49
23	A	1069	1055	111.17
24	A	1057	1043	21.72
25	A	1037	1024	7.60
26	A	1023	1010	6.94
27	A	992	979	2.52
28	A	960	947	1.38
29	A	949	937	6.57
30	A	774	764	7.26
31	A	741	731	7.35
32	A	632	624	18.83
33	A	548	540	7.78
34	A	455	449	3.42
35	A	356	352	1.13
36	A	304	300	2.18
37	A	270	266	1.50
38	A	214	212	1.37
39	A	192	190	1.85
40	A	186	184	4.54
41	A	119	117	2.37
42	A	65	64	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.419	1.518	0.551
H2	2.120	2.323	0.308
H3	0.590	1.958	1.112
H4	1.934	0.800	1.197
C5	-2.245	0.687	-0.109
H6	-2.527	0.294	-1.092
H7	-3.163	0.802	0.476
H8	-1.818	1.684	-0.252
C9	-1.278	-0.249	0.607
H10	-1.757	-1.195	0.877
H11	-0.851	0.181	1.517
C12	0.945	0.832	-0.722
H13	0.248	1.435	-1.313
S14	0.131	-0.803	-0.442
O15	1.037	-1.590	0.456
H16	1.787	0.566	-1.370

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0947	1.0934	1.0938	3.8150	4.4466	4.6384	3.3388	3.2245	4.1897	2.8063	1.5223	2.2032	2.8344	3.1332	2.1754
H2	1.0947		1.7662	1.7729	4.6802	5.2606	5.5001	4.0279	4.2717	5.2659	3.8572	2.1601	2.6307	3.7804	4.0632	2.4522
H3	1.0934	1.7662		1.7761	3.3382	4.1644	3.9780	2.7801	2.9349	3.9377	2.3238	2.1813	2.5038	3.2017	3.6364	3.0869
H4	1.0938	1.7729	1.7761		4.3799	5.0393	5.1475	4.1170	3.4297	4.2078	2.8710	2.1587	3.0892	2.9165	2.6586	2.5816
C5	3.8150	4.6802	3.3382	4.3799		1.0953	1.0946	1.0935	1.5248	2.1802	2.2014	3.2520	2.8677	2.8253	4.0352	4.2263
H6	4.4466	5.2606	4.1644	5.0393	1.0953		1.7667	1.7724	2.1772	2.5851	3.1031	3.5332	3.0089	2.9485	4.3185	4.3316
H7	4.6384	5.5001	3.9780	5.1475	1.0946	1.7667		1.7658	2.1621	2.4748	2.6104	4.2795	3.9034	3.7782	4.8339	5.2882
H8	3.3388	4.0279	2.7801	4.1170	1.0935	1.7724	1.7658		2.1821	3.0923	2.5142	2.9289	2.3353	3.1653	4.4010	3.9355
C9	3.2245	4.2717	2.9349	3.4297	1.5248	2.1772	2.1621	2.1821		1.0944	1.0934	2.8062	2.9746	1.8424	2.6801	3.7369
H10	4.1897	5.2659	3.9377	4.2078	2.1802	2.5851	2.4748	3.0923	1.0944		1.7675	3.7369	3.9661	2.3364	2.8534	4.5506
H11	2.8063	3.8572	2.3238	2.8710	2.2014	3.1031	2.6104	2.5142	1.0934	1.7675		2.9437	3.2850	2.4029	2.7984	3.9300
C12	1.5223	2.1601	2.1813	2.1587	3.2520	3.5332	4.2795	2.9289	2.8062	3.7369	2.9437		1.0950	1.8476	2.6948	1.0947
H13	2.2032	2.6307	2.5038	3.0892	2.8677	3.0089	3.9034	2.3353	2.9746	3.9661	3.2850	1.0950		2.4045	3.5922	1.7679
S14	2.8344	3.7804	3.2017	2.9165	2.8253	2.9485	3.7782	3.1653	1.8424	2.3364	2.4029	1.8476	2.4045		1.4987	2.3404
O15	3.1332	4.0632	3.6364	2.6586	4.0352	4.3185	4.8339	4.4010	2.6801	2.8534	2.7984	2.6948	3.5922	1.4987		2.9235
H16	2.1754	2.4522	3.0869	2.5816	4.2263	4.3316	5.2882	3.9355	3.7369	4.5506	3.9300	1.0947	1.7679	2.3404	2.9235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.501	C1	C12	S14	114.095
C1	C12	H16	110.872	H2	C1	H3	107.552
H2	C1	H4	108.483	H2	C1	C12	110.124
H3	C1	H4	108.516	H3	C1	C12	112.104
H4	C1	C12	109.959	C5	C9	H10	111.153
C5	C9	H11	113.300	C5	C9	S14	113.989
H6	C5	H7	107.649	H6	C5	H8	108.150
H6	C5	C9	111.399	H7	C5	H8	107.426
H7	C5	C9	110.034	H8	C5	C9	112.001
C9	S14	C12	100.494	C9	S14	O15	106.643
H10	C9	H11	107.412	H10	C9	S14	102.519
H11	C9	S14	107.733	C12	S14	O15	106.885
H13	C12	S14	107.272	H13	C12	H16	107.409
S14	C12	H16	102.968

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.311
2	H	0.127
3	H	0.136
4	H	0.153
5	C	-0.395
6	H	0.140
7	H	0.128
8	H	0.143
9	C	-0.092
10	H	0.131
11	H	0.158
12	C	-0.200
13	H	0.150
14	S	-0.001
15	O	-0.401
16	H	0.135

	x	y	z	Total
	-2.098	3.325	-0.751	4.002
CHELPG
AIM
ESP

	x	y	z
x	12.914	-0.021	-0.138
y	-0.021	11.930	-0.248
z	-0.138	-0.248	10.417

<r²>	222.859
(<r²>)^1/2	14.928

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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